Datasets:

linbc20 commited on
Commit
fc81212
·
verified ·
1 Parent(s): 345094a

Add batch 1

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. 5zcu/5zcu_input_conf_0.sdf +35 -35
  2. 5zcu/5zcu_input_conf_1.sdf +35 -35
  3. 5zcu/5zcu_input_conf_2.sdf +35 -35
  4. 5zcu/5zcu_input_conf_3.sdf +35 -35
  5. 5zcu/5zcu_input_conf_4.sdf +35 -35
  6. 5zcu/5zcu_input_conf_5.sdf +35 -35
  7. 5zcu/5zcu_input_conf_6.sdf +35 -35
  8. 5zcu/5zcu_input_conf_7.sdf +35 -35
  9. 5zcu/5zcu_input_conf_8.sdf +35 -35
  10. 5zcu/5zcu_input_conf_9.sdf +35 -35
  11. 5ze6/5ze6_input_conf_0.sdf +58 -58
  12. 5ze6/5ze6_input_conf_1.sdf +58 -58
  13. 5ze6/5ze6_input_conf_2.sdf +58 -58
  14. 5ze6/5ze6_input_conf_3.sdf +58 -58
  15. 5ze6/5ze6_input_conf_4.sdf +58 -58
  16. 5ze6/5ze6_input_conf_5.sdf +58 -58
  17. 5ze6/5ze6_input_conf_6.sdf +58 -58
  18. 5ze6/5ze6_input_conf_7.sdf +58 -58
  19. 5ze6/5ze6_input_conf_8.sdf +58 -58
  20. 5ze6/5ze6_input_conf_9.sdf +58 -58
  21. 5zjy/5zjy_input_conf_0.sdf +255 -255
  22. 5zjy/5zjy_input_conf_1.sdf +257 -257
  23. 5zjy/5zjy_input_conf_2.sdf +253 -253
  24. 5zjy/5zjy_input_conf_3.sdf +252 -252
  25. 5zjy/5zjy_input_conf_4.sdf +254 -254
  26. 5zjy/5zjy_input_conf_5.sdf +256 -256
  27. 5zjy/5zjy_input_conf_6.sdf +252 -252
  28. 5zjy/5zjy_input_conf_7.sdf +255 -255
  29. 5zjy/5zjy_input_conf_8.sdf +252 -252
  30. 5zjy/5zjy_input_conf_9.sdf +253 -253
  31. 5zjz/5zjz_input_conf_0.sdf +282 -282
  32. 5zjz/5zjz_input_conf_1.sdf +279 -279
  33. 5zjz/5zjz_input_conf_2.sdf +279 -279
  34. 5zjz/5zjz_input_conf_3.sdf +276 -276
  35. 5zjz/5zjz_input_conf_4.sdf +279 -279
  36. 5zjz/5zjz_input_conf_5.sdf +277 -277
  37. 5zjz/5zjz_input_conf_6.sdf +274 -274
  38. 5zjz/5zjz_input_conf_7.sdf +279 -279
  39. 5zjz/5zjz_input_conf_8.sdf +277 -277
  40. 5zjz/5zjz_input_conf_9.sdf +278 -278
  41. 5zk5/5zk5_input_conf_0.sdf +250 -250
  42. 5zk5/5zk5_input_conf_1.sdf +252 -252
  43. 5zk5/5zk5_input_conf_2.sdf +253 -253
  44. 5zk5/5zk5_input_conf_3.sdf +253 -253
  45. 5zk5/5zk5_input_conf_4.sdf +251 -251
  46. 5zk5/5zk5_input_conf_5.sdf +250 -250
  47. 5zk5/5zk5_input_conf_6.sdf +252 -252
  48. 5zk5/5zk5_input_conf_7.sdf +254 -254
  49. 5zk5/5zk5_input_conf_8.sdf +254 -254
  50. 5zk5/5zk5_input_conf_9.sdf +252 -252
5zcu/5zcu_input_conf_0.sdf CHANGED
@@ -2,41 +2,41 @@
2
  RDKit 3D
3
 
4
  35 37 0 0 0 0 0 0 0 0999 V2000
5
- 1.1563 0.6083 -1.3929 S 0 0 0 0 0 6 0 0 0 0 0 0
6
- 1.6271 -3.7853 3.3390 Br 0 0 0 0 0 0 0 0 0 0 0 0
7
- 1.6067 -2.4625 1.9616 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -0.4807 0.5839 -1.7021 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 1.8047 0.0735 -2.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
10
- 2.6811 -1.5588 1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -3.1067 0.7159 -2.4901 N 0 0 0 0 0 0 0 0 0 0 0 0
12
- 1.4618 1.9214 -0.8683 O 0 0 0 0 0 0 0 0 0 0 0 0
13
- 2.5773 -0.6062 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 1.3848 -0.5943 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 0.3513 -1.5133 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 0.4631 -2.4421 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.6815 0.2612 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 4.8288 0.2239 1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 4.9167 -0.6891 2.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.8602 -1.5679 2.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -1.3485 1.4982 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.8132 1.2844 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -4.4125 0.5550 -2.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -5.4517 0.9423 -1.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -5.1366 1.5312 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -3.8006 1.7114 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -0.7494 0.4350 -2.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
28
- -0.5438 -1.5260 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- -0.3462 -3.1500 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- 3.6795 0.9918 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- 5.6493 0.9089 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- 5.8061 -0.7278 2.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- 3.9814 -2.2748 3.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -1.1964 1.3428 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -1.1029 2.5344 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -4.6085 0.0917 -3.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -6.4829 0.7900 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -5.9264 1.8507 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -3.5413 2.1773 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
40
  4 1 1 0
41
  1 5 2 0
42
  1 8 2 0
 
2
  RDKit 3D
3
 
4
  35 37 0 0 0 0 0 0 0 0999 V2000
5
+ -0.3766 -1.2001 -2.5142 S 0 0 0 0 0 6 0 0 0 0 0 0
6
+ -2.6688 4.1579 0.3258 Br 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -2.0542 2.5027 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 0.9348 -1.6380 -1.5746 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 0.1615 -0.7161 -3.7719 O 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -2.1368 1.2690 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 1.5255 -1.3558 1.0085 N 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.3306 -2.2869 -2.4891 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -1.6655 0.0801 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -1.0929 0.1976 -1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -1.0404 1.4306 -2.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -1.5216 2.5765 -1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.8002 -1.1407 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -2.3344 -1.2009 1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.7640 -0.0424 2.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -2.6706 1.1714 1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.9848 -0.6429 -1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 2.2551 -0.5409 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 1.7713 -1.2776 2.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 2.7177 -0.4336 2.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 3.4466 0.3931 2.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 3.2161 0.3439 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 0.7000 -2.1823 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -0.6219 1.5107 -3.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -1.4745 3.5252 -2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -1.4939 -2.0892 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -2.4131 -2.1579 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -3.1773 -0.0750 3.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -3.0284 2.0543 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 1.7211 0.3497 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 2.9029 -0.9648 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 1.1750 -1.9447 2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.8839 -0.4227 3.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 4.1990 1.0663 2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 3.7877 0.9787 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
40
  4 1 1 0
41
  1 5 2 0
42
  1 8 2 0
5zcu/5zcu_input_conf_1.sdf CHANGED
@@ -2,41 +2,41 @@
2
  RDKit 3D
3
 
4
  35 37 0 0 0 0 0 0 0 0999 V2000
5
- 1.5371 -0.0397 -2.5312 S 0 0 0 0 0 6 0 0 0 0 0 0
6
- 1.6451 1.1175 3.8375 Br 0 0 0 0 0 0 0 0 0 0 0 0
7
- 1.6086 0.6375 1.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -0.0996 -0.2040 -2.8799 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 1.9670 1.2152 -3.1134 O 0 0 0 0 0 0 0 0 0 0 0 0
10
- 1.3378 -0.6830 1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -1.8792 -0.5619 -0.8153 N 0 0 0 0 0 0 0 0 0 0 0 0
12
- 2.1978 -1.2748 -2.8896 O 0 0 0 0 0 0 0 0 0 0 0 0
13
- 1.3332 -0.9497 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 1.5788 0.1407 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.8569 1.4297 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 1.8697 1.6757 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 1.0681 -2.2858 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 0.8145 -3.3150 0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 0.8058 -3.0450 1.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 1.0660 -1.7496 2.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -0.9855 0.9305 -2.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -1.6823 0.7270 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.4744 -0.7527 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -2.9032 0.2758 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -2.7153 1.5835 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -2.0961 1.8191 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -0.4916 -1.0865 -2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
28
- 2.0601 2.2541 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- 2.0844 2.6802 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- 1.0525 -2.5672 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- 0.6234 -4.3228 0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- 0.6064 -3.8376 2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.0507 -1.5878 3.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -1.7497 1.0116 -3.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -0.4331 1.8772 -2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -2.5958 -1.7922 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -3.3777 0.0610 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -3.0473 2.4164 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -1.9373 2.8372 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
40
  4 1 1 0
41
  1 5 2 0
42
  1 8 2 0
 
2
  RDKit 3D
3
 
4
  35 37 0 0 0 0 0 0 0 0999 V2000
5
+ -0.6070 -1.6228 -0.1293 S 0 0 0 0 0 6 0 0 0 0 0 0
6
+ -3.2307 4.2328 0.7258 Br 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -2.5651 2.4677 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 0.9797 -1.3446 0.2952 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -0.6131 -1.9446 -1.5398 O 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.2840 1.4863 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 3.6227 -1.2354 1.0073 N 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.1486 -2.5142 0.8709 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -2.7056 0.1945 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -1.4185 -0.0463 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -0.7455 0.9391 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -1.3178 2.1919 0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -3.4600 -0.7783 -1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -4.7146 -0.5019 -1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -5.2636 0.7575 -1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -4.5593 1.7342 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.9228 -0.9313 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 3.3030 -0.6539 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 4.8629 -1.0104 1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 5.8141 -0.2382 0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 5.4776 0.3382 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 4.2074 0.1269 -0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 1.3682 -1.9716 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 0.2214 0.7456 1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -0.7846 2.9486 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -3.0878 -1.7915 -1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -5.2562 -1.2763 -2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -6.2404 0.9839 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -5.0368 2.7065 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 2.0303 -1.7338 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 1.5456 -0.0293 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 5.0802 -1.4847 2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 6.7958 -0.0924 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 6.2013 0.9458 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 3.9347 0.5655 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
40
  4 1 1 0
41
  1 5 2 0
42
  1 8 2 0
5zcu/5zcu_input_conf_2.sdf CHANGED
@@ -2,41 +2,41 @@
2
  RDKit 3D
3
 
4
  35 37 0 0 0 0 0 0 0 0999 V2000
5
- 1.2008 -0.0698 -2.0264 S 0 0 0 0 0 6 0 0 0 0 0 0
6
- 2.6689 -4.2204 2.7251 Br 0 0 0 0 0 0 0 0 0 0 0 0
7
- 2.2297 -2.8880 1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -0.1323 0.8238 -1.5273 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 2.2857 0.8674 -2.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
10
- 2.4252 -1.5011 1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -3.4850 0.3881 -0.5227 N 0 0 0 0 0 0 0 0 0 0 0 0
12
- 0.7676 -0.9171 -3.1177 O 0 0 0 0 0 0 0 0 0 0 0 0
13
- 2.0763 -0.5765 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 1.5662 -1.0983 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.3822 -2.4785 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 1.7068 -3.3677 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 2.2655 0.8021 0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 2.7865 1.2610 2.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 3.1434 0.3586 3.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 2.9635 -0.9993 2.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -1.4542 0.2576 -1.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.6214 1.0421 -1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -4.5231 1.0933 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -4.7524 2.4305 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -3.8744 3.0852 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -2.7747 2.3980 -1.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 0.0130 1.8232 -1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
28
- 1.0146 -2.8643 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- 1.5657 -4.4299 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- 2.0102 1.5622 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.9240 2.3246 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- 3.5734 0.7136 4.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- 3.2636 -1.6712 3.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -1.5376 0.2961 -3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -1.5314 -0.7864 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -5.1953 0.5334 0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -5.6095 2.9453 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -4.0146 4.1397 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -2.0617 2.9095 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
40
  4 1 1 0
41
  1 5 2 0
42
  1 8 2 0
 
2
  RDKit 3D
3
 
4
  35 37 0 0 0 0 0 0 0 0999 V2000
5
+ -1.0699 -2.3063 0.1657 S 0 0 0 0 0 6 0 0 0 0 0 0
6
+ -3.7017 3.4165 1.6381 Br 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -2.9244 1.7672 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 0.4999 -1.9183 -0.2347 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -1.0230 -3.0192 1.4240 O 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -2.3962 1.5731 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 3.7380 -1.2928 0.0362 N 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.6840 -2.8871 -1.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -1.8346 0.3061 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -1.8138 -0.7038 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -2.3498 -0.4807 1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -2.9045 0.7508 2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.3308 0.1373 -1.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.3541 1.1595 -2.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -1.8889 2.3893 -2.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -2.4040 2.5901 -1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.4321 -1.5608 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 2.5538 -0.6895 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 4.7257 -0.5191 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 4.5901 0.8345 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 3.3667 1.4347 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 2.3302 0.6655 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 0.8836 -2.4286 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.3389 -1.2608 2.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -3.3175 0.9110 3.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -0.9120 -0.8113 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -0.9595 0.9845 -3.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -1.9168 3.1921 -3.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -2.8224 3.5720 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 0.9263 -1.0265 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 1.8579 -2.4789 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 5.6611 -1.0346 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 5.4169 1.4062 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 3.2178 2.4925 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 1.3631 1.1158 0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
40
  4 1 1 0
41
  1 5 2 0
42
  1 8 2 0
5zcu/5zcu_input_conf_3.sdf CHANGED
@@ -2,41 +2,41 @@
2
  RDKit 3D
3
 
4
  35 37 0 0 0 0 0 0 0 0999 V2000
5
- 0.6783 -1.0760 -2.1144 S 0 0 0 0 0 6 0 0 0 0 0 0
6
- 4.9683 -0.1783 2.6462 Br 0 0 0 0 0 0 0 0 0 0 0 0
7
- 3.6303 -0.5185 1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -0.6819 -0.2810 -1.5930 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 1.2137 -0.3228 -3.2291 O 0 0 0 0 0 0 0 0 0 0 0 0
10
- 2.4296 -1.2222 1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -3.1291 0.8563 -1.1531 N 0 0 0 0 0 0 0 0 0 0 0 0
12
- 0.3480 -2.4766 -2.2476 O 0 0 0 0 0 0 0 0 0 0 0 0
13
- 1.4863 -1.4285 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 1.7938 -0.9055 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 2.9919 -0.2209 -0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 3.9057 -0.0290 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 0.2998 -2.1431 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 0.0348 -2.6310 2.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 0.9500 -2.4235 3.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 2.1286 -1.7309 2.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -0.7479 1.1769 -1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.0674 1.7104 -1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -4.3094 1.3416 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -4.4941 2.6454 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -3.4049 3.5081 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -2.1734 3.0401 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -1.5756 -0.7658 -1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
28
- 3.2251 0.1644 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- 4.8322 0.5024 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- -0.4553 -2.3460 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- -0.8865 -3.1743 2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- 0.7554 -2.8006 4.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- 2.8194 -1.5970 3.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -0.6704 1.4825 -2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- 0.0782 1.6171 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -5.1316 0.6315 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -5.4653 2.9815 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -3.5146 4.5396 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -1.3164 3.7052 -0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
40
  4 1 1 0
41
  1 5 2 0
42
  1 8 2 0
 
2
  RDKit 3D
3
 
4
  35 37 0 0 0 0 0 0 0 0999 V2000
5
+ -0.4556 -1.3793 -1.0473 S 0 0 0 0 0 6 0 0 0 0 0 0
6
+ -3.1577 4.3331 0.3557 Br 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -2.4734 2.6039 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 1.1559 -1.0625 -0.7699 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -0.8657 -2.3552 -0.0606 O 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.2988 1.4525 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 3.8680 -0.8156 -0.4858 N 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -0.5898 -1.6110 -2.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -2.6975 0.2022 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -1.2860 0.1643 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -0.5040 1.3247 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -1.0974 2.5384 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -3.5504 -0.9267 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -4.9280 -0.8507 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -5.5038 0.3600 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -4.7010 1.4934 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.6957 -1.2947 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 3.1543 -0.8849 0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 5.1728 -0.4792 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 5.8141 -0.2156 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 5.0762 -0.3028 1.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 3.7288 -0.6472 1.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 1.7939 -1.2875 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 0.5676 1.3023 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -0.4791 3.4309 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -3.1594 -1.9047 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -5.5429 -1.7412 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -6.5758 0.4308 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -5.2012 2.4241 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 1.6411 -2.3622 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 1.1100 -0.7262 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 5.7090 -0.4286 -1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 6.8660 0.0471 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 5.5486 -0.1096 2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 3.1434 -0.7288 2.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
40
  4 1 1 0
41
  1 5 2 0
42
  1 8 2 0
5zcu/5zcu_input_conf_4.sdf CHANGED
@@ -2,41 +2,41 @@
2
  RDKit 3D
3
 
4
  35 37 0 0 0 0 0 0 0 0999 V2000
5
- 1.1294 1.1347 -0.8988 S 0 0 0 0 0 6 0 0 0 0 0 0
6
- 1.6007 -3.2672 3.8244 Br 0 0 0 0 0 0 0 0 0 0 0 0
7
- 1.5820 -1.9796 2.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -0.5168 1.3781 -0.9653 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 1.7085 2.3718 -0.4269 O 0 0 0 0 0 0 0 0 0 0 0 0
10
- 2.6964 -1.7540 1.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -3.1652 2.0328 -1.2229 N 0 0 0 0 0 0 0 0 0 0 0 0
12
- 1.5135 0.5284 -2.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
13
- 2.5897 -0.7694 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 1.3559 -0.0680 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 0.2824 -0.3017 1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 0.3965 -1.2564 2.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.7306 -0.5390 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 4.9192 -1.2521 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 5.0112 -2.2196 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.9172 -2.4636 1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -1.3157 0.5346 -1.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.8004 0.8206 -1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -4.4878 2.2934 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -5.4757 1.4076 -1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -5.0880 0.1801 -2.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -3.7329 -0.1205 -2.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -0.8303 2.3480 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
28
- -0.6473 0.2563 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- -0.4444 -1.4296 2.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- 3.7247 0.2171 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- 5.7676 -1.0439 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- 5.9319 -2.7818 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- 4.0417 -3.2273 2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -1.1280 -0.5199 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -1.0380 0.7365 -2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -4.7410 3.2671 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -6.5234 1.6701 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -5.8367 -0.5364 -2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -3.4166 -1.0719 -2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
40
  4 1 1 0
41
  1 5 2 0
42
  1 8 2 0
 
2
  RDKit 3D
3
 
4
  35 37 0 0 0 0 0 0 0 0999 V2000
5
+ -0.7665 -1.5670 1.1487 S 0 0 0 0 0 6 0 0 0 0 0 0
6
+ -4.1329 3.9431 0.6106 Br 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -3.1608 2.2991 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 0.7943 -1.0479 0.9045 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -1.0864 -2.5832 0.1738 O 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -2.9566 1.5154 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 3.5183 -0.9669 0.7669 N 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -0.8704 -1.8554 2.5644 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -2.2152 0.2976 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -1.7052 -0.0699 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -1.9329 0.7321 1.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -2.6553 1.9095 1.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.0370 -0.4470 -1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -2.5527 -0.0376 -2.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -3.2686 1.1398 -2.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -3.4655 1.9024 -1.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.3735 -1.0959 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 2.8623 -0.7950 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 4.8480 -0.7267 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 5.5672 -0.3289 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 4.8851 -0.1660 -1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 3.5142 -0.4045 -1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 1.4537 -1.2719 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -1.5440 0.4461 2.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -2.8194 2.5153 2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -1.4883 -1.3837 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -2.3957 -0.6481 -3.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -3.6792 1.4677 -3.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -4.0375 2.8209 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 0.8689 -0.3622 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 1.2536 -2.0966 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 5.3364 -0.8643 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 6.6344 -0.1486 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 5.4174 0.1475 -2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 2.9696 -0.2839 -2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
40
  4 1 1 0
41
  1 5 2 0
42
  1 8 2 0
5zcu/5zcu_input_conf_5.sdf CHANGED
@@ -2,41 +2,41 @@
2
  RDKit 3D
3
 
4
  35 37 0 0 0 0 0 0 0 0999 V2000
5
- 1.2215 0.0164 -1.9629 S 0 0 0 0 0 6 0 0 0 0 0 0
6
- 4.2605 -0.9988 3.6676 Br 0 0 0 0 0 0 0 0 0 0 0 0
7
- 3.2859 -0.8267 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -0.0790 0.9417 -1.4991 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 0.7447 -1.1735 -2.6281 O 0 0 0 0 0 0 0 0 0 0 0 0
10
- 2.3094 -1.7688 1.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -2.2842 2.5379 -1.5995 N 0 0 0 0 0 0 0 0 0 0 0 0
12
- 2.1266 0.9192 -2.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
13
- 1.6276 -1.5598 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 1.9635 -0.3950 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 2.9379 0.5112 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 3.5940 0.2967 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 0.6566 -2.5309 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 0.3631 -3.6487 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 1.0292 -3.8412 1.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 1.9862 -2.9143 2.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -1.3517 0.2995 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.4677 1.3188 -1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -3.2901 3.4331 -1.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -4.4824 3.1749 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -4.6589 1.9228 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -3.6420 0.9766 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -0.1724 1.8422 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
28
- 3.1913 1.3959 -0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- 4.3445 1.0111 1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- 0.0930 -2.4509 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- -0.3821 -4.3665 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- 0.8135 -4.7090 2.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- 2.4853 -3.1107 3.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -1.6483 -0.3906 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -1.2419 -0.2510 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -3.1073 4.3958 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -5.2569 3.9317 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -5.5838 1.6843 0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -3.7689 -0.0066 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
40
  4 1 1 0
41
  1 5 2 0
42
  1 8 2 0
 
2
  RDKit 3D
3
 
4
  35 37 0 0 0 0 0 0 0 0999 V2000
5
+ -0.2692 -0.9562 -1.9764 S 0 0 0 0 0 6 0 0 0 0 0 0
6
+ -3.9496 4.1589 -0.4714 Br 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -2.9281 2.5780 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 1.1128 -0.6595 -1.1023 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -0.8077 -2.2396 -1.5906 O 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.0411 1.4068 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 3.6555 -0.7840 -0.1330 N 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 0.0728 -0.6950 -3.3592 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -2.2363 0.2694 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -1.3425 0.3731 -1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -1.2634 1.5492 -2.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -2.0509 2.6448 -1.8786 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.3859 -0.8756 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -3.2711 -0.9201 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -4.0443 0.1842 1.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -3.9289 1.3282 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.2595 -1.2143 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 2.6689 -1.0206 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 4.9123 -0.6389 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 5.2445 -0.7281 1.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 4.2283 -0.9805 2.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 2.9213 -1.1331 2.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 1.9810 -0.6279 -1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -0.5823 1.6217 -3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -1.9735 3.5464 -2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -1.8150 -1.7830 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -3.3540 -1.8240 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.7401 0.1622 2.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -4.5607 2.1715 1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 0.5518 -0.7197 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 1.0630 -2.2915 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 5.6715 -0.4431 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 6.2716 -0.6041 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 4.4531 -1.0582 3.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 2.1188 -1.3336 2.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
40
  4 1 1 0
41
  1 5 2 0
42
  1 8 2 0
5zcu/5zcu_input_conf_6.sdf CHANGED
@@ -2,41 +2,41 @@
2
  RDKit 3D
3
 
4
  35 37 0 0 0 0 0 0 0 0999 V2000
5
- 1.5999 0.0773 -2.4859 S 0 0 0 0 0 6 0 0 0 0 0 0
6
- 0.5787 -3.6722 2.7072 Br 0 0 0 0 0 0 0 0 0 0 0 0
7
- 0.9399 -2.4696 1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 0.3008 1.1343 -2.4670 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 1.3882 -0.8190 -3.6046 O 0 0 0 0 0 0 0 0 0 0 0 0
10
- 1.3356 -1.1143 1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -1.2015 1.5987 -0.2799 N 0 0 0 0 0 0 0 0 0 0 0 0
12
- 2.8143 0.8572 -2.3841 O 0 0 0 0 0 0 0 0 0 0 0 0
13
- 1.5946 -0.2927 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 1.3981 -0.8674 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.0223 -2.2141 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 0.7964 -3.0108 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 2.0224 1.0469 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 2.1697 1.5740 1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 1.8838 0.7808 2.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 1.4819 -0.5448 2.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -1.0558 0.5578 -2.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -1.7777 0.7513 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -1.8259 1.7677 0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -3.0120 1.1347 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -3.6078 0.3054 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -2.9953 0.1099 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 0.3736 1.8556 -1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
28
- 0.9039 -2.6532 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- 0.5079 -4.0552 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- 2.2585 1.7248 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.4991 2.6067 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- 1.9813 1.1809 3.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.2829 -1.1312 3.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -1.0411 -0.5044 -2.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -1.6184 1.0824 -3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -1.3309 2.4468 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -3.4642 1.2962 2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -4.5423 -0.1950 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -3.4455 -0.5349 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
40
  4 1 1 0
41
  1 5 2 0
42
  1 8 2 0
 
2
  RDKit 3D
3
 
4
  35 37 0 0 0 0 0 0 0 0999 V2000
5
+ -0.0698 -0.5537 -1.8615 S 0 0 0 0 0 6 0 0 0 0 0 0
6
+ -4.7901 3.7399 -0.7910 Br 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -3.4370 2.4076 -0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 1.0785 -0.1574 -0.6981 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -0.4941 -1.9144 -1.6253 O 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.2433 1.3577 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 2.4769 -1.2051 1.3853 N 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 0.4832 -0.1663 -3.1432 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -2.2072 0.4050 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -1.4041 0.5638 -1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -1.6269 1.6109 -2.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -2.6395 2.5284 -2.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.0477 -0.6339 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -2.8529 -0.7415 1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -3.8511 0.1870 2.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -4.0423 1.2186 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 2.4403 -0.6650 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 3.2123 -0.9556 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 3.1580 -1.4942 2.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 4.5392 -1.5587 2.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 5.2716 -1.3142 1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 4.6031 -1.0118 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 0.8264 -0.5484 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -1.0125 1.7239 -3.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -2.7988 3.3362 -2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -1.2908 -1.4052 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -2.6962 -1.5563 2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.4859 0.1129 2.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -4.8426 1.9230 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 2.9618 0.0918 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 2.3905 -1.6006 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 2.5445 -1.6808 3.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 5.0335 -1.7965 3.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 6.3570 -1.3607 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 5.1613 -0.8235 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
40
  4 1 1 0
41
  1 5 2 0
42
  1 8 2 0
5zcu/5zcu_input_conf_7.sdf CHANGED
@@ -2,41 +2,41 @@
2
  RDKit 3D
3
 
4
  35 37 0 0 0 0 0 0 0 0999 V2000
5
- 1.4407 1.0331 -1.6243 S 0 0 0 0 0 6 0 0 0 0 0 0
6
- 0.7619 -1.8262 4.1455 Br 0 0 0 0 0 0 0 0 0 0 0 0
7
- 1.0964 -1.0290 2.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -0.1478 1.3588 -1.9885 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 1.8704 0.0787 -2.6236 O 0 0 0 0 0 0 0 0 0 0 0 0
10
- 2.1741 -1.4217 1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -2.6000 1.6738 -0.8876 N 0 0 0 0 0 0 0 0 0 0 0 0
12
- 2.1035 2.3028 -1.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
13
- 2.3437 -0.7708 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 1.3953 0.2273 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 0.3682 0.6172 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 0.2160 -0.0135 2.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.4672 -1.1482 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 4.3620 -2.1424 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 4.1729 -2.7911 1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.0981 -2.4315 1.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -1.0875 0.2636 -2.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.4316 0.5053 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -3.8017 1.8823 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -4.8508 0.9810 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -4.6622 -0.2066 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -3.4380 -0.4518 -1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -0.5524 2.2389 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
28
- -0.3231 1.4146 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- -0.5939 0.2934 2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- 3.6894 -0.6614 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- 5.2052 -2.3997 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- 4.8635 -3.5667 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- 3.0011 -2.9590 2.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -0.6869 -0.6911 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -1.2419 0.1847 -3.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -3.9040 2.8252 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -5.7949 1.2003 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -5.4649 -0.9361 -1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -3.2782 -1.3738 -2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
40
  4 1 1 0
41
  1 5 2 0
42
  1 8 2 0
 
2
  RDKit 3D
3
 
4
  35 37 0 0 0 0 0 0 0 0999 V2000
5
+ -0.0671 -0.6586 0.5120 S 0 0 0 0 0 6 0 0 0 0 0 0
6
+ -4.4659 4.0610 -0.0337 Br 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -3.2473 2.5958 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 1.2360 0.1564 1.1953 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 0.3203 -1.0802 -0.8164 O 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.4975 1.3385 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 3.8062 -1.0556 1.1870 N 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -0.5309 -1.5868 1.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -2.5278 0.3034 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -1.3407 0.5852 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -1.1324 1.8324 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -2.0835 2.8335 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.8127 -0.9524 -0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -3.9837 -1.1888 -1.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -4.9153 -0.1778 -1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -4.6754 1.0650 -1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 2.2874 0.6278 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 3.3641 -0.4149 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 4.7672 -1.9909 1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 5.3216 -2.3173 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 4.8633 -1.6479 -1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 3.8710 -0.6808 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 1.6239 -0.3784 1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -0.2413 2.0405 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -1.9110 3.7981 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.1229 -1.7905 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -4.1607 -2.1653 -2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -5.8314 -0.3510 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -5.4411 1.8260 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 1.8572 0.9724 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 2.7584 1.5056 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 5.0907 -2.4893 1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 6.0891 -3.0794 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 5.2696 -1.8835 -2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 3.4926 -0.1624 -2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
40
  4 1 1 0
41
  1 5 2 0
42
  1 8 2 0
5zcu/5zcu_input_conf_8.sdf CHANGED
@@ -2,41 +2,41 @@
2
  RDKit 3D
3
 
4
  35 37 0 0 0 0 0 0 0 0999 V2000
5
- -0.1781 0.5375 0.4583 S 0 0 0 0 0 6 0 0 0 0 0 0
6
- 3.4479 -4.6995 1.6192 Br 0 0 0 0 0 0 0 0 0 0 0 0
7
- 2.4755 -3.0897 1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -1.6931 -0.1405 0.1862 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 0.2679 1.1389 -0.7793 O 0 0 0 0 0 0 0 0 0 0 0 0
10
- 3.1079 -1.8291 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -3.7354 1.4299 -1.0129 N 0 0 0 0 0 0 0 0 0 0 0 0
12
- -0.2896 1.2851 1.6904 O 0 0 0 0 0 0 0 0 0 0 0 0
13
- 2.2981 -0.6817 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 0.8850 -0.8572 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 0.2924 -2.1132 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 1.0874 -3.2248 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 2.9531 0.5713 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 4.3397 0.7028 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 5.1220 -0.4150 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 4.5141 -1.6602 1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -2.0842 -0.3607 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.7919 0.8434 -1.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -4.3760 2.5074 -1.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -4.1320 3.0295 -2.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -3.1709 2.4135 -3.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -2.4889 1.3031 -3.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -2.4141 0.3662 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
28
- -0.7855 -2.2446 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- 0.6161 -4.1951 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- 2.3913 1.4890 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- 4.7995 1.6814 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- 6.2032 -0.3242 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- 5.1711 -2.5083 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -2.7891 -1.2004 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -1.2253 -0.6706 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -5.1155 2.9567 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -4.6745 3.8994 -3.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -2.9470 2.8005 -4.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -1.7245 0.8227 -3.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
40
  4 1 1 0
41
  1 5 2 0
42
  1 8 2 0
 
2
  RDKit 3D
3
 
4
  35 37 0 0 0 0 0 0 0 0999 V2000
5
+ -0.4433 -1.0753 -2.3577 S 0 0 0 0 0 6 0 0 0 0 0 0
6
+ -3.3296 4.1476 0.1394 Br 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -2.5348 2.5326 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 0.7522 -1.4226 -1.2508 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 0.2129 -0.5912 -3.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -2.5191 1.3318 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 3.6699 -1.4265 0.3101 N 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.3386 -2.2087 -2.3969 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -1.9022 0.1734 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -1.3106 0.2847 -1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -1.3498 1.4839 -2.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -1.9619 2.6026 -1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.9181 -1.0165 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -2.4923 -1.0766 1.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -3.0784 0.0524 2.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -3.0932 1.2360 1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.9382 -0.5665 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 2.5908 -0.6167 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 4.2279 -1.4972 1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.7547 -0.8067 2.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.6390 0.0050 2.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 2.0431 0.1014 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 0.8911 -2.4138 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -0.9043 1.5576 -3.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -1.9860 3.5271 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -1.4874 -1.9419 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -2.4838 -2.0102 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -3.5331 0.0168 3.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -3.5744 2.0947 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 1.6910 0.4758 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 2.6554 -0.9122 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 5.0943 -2.1480 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 4.2413 -0.9033 3.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 2.2315 0.5549 3.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 1.1608 0.7184 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
40
  4 1 1 0
41
  1 5 2 0
42
  1 8 2 0
5zcu/5zcu_input_conf_9.sdf CHANGED
@@ -2,41 +2,41 @@
2
  RDKit 3D
3
 
4
  35 37 0 0 0 0 0 0 0 0999 V2000
5
- 1.1679 -0.1038 -2.0127 S 0 0 0 0 0 6 0 0 0 0 0 0
6
- 2.5797 -4.3300 2.6890 Br 0 0 0 0 0 0 0 0 0 0 0 0
7
- 2.2035 -2.9726 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -0.4430 0.1983 -1.7375 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 1.2173 -0.9345 -3.1976 O 0 0 0 0 0 0 0 0 0 0 0 0
10
- 2.3862 -1.5880 1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -3.0256 1.0302 -2.0096 N 0 0 0 0 0 0 0 0 0 0 0 0
12
- 1.8992 1.1407 -1.9665 O 0 0 0 0 0 0 0 0 0 0 0 0
13
- 2.0800 -0.6410 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 1.5915 -1.1422 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.4277 -2.5205 -0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 1.7315 -3.4293 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 2.2794 0.7326 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 2.7532 1.1676 2.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 3.0457 0.2439 3.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 2.8639 -1.1119 2.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -0.8406 1.3456 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.3431 1.5621 -0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -4.3594 1.2419 -2.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -5.0552 1.9686 -1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -4.3425 2.5165 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -2.9665 2.3166 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -1.0704 0.0018 -2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
28
- 1.0576 -2.8968 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- 1.5973 -4.4921 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- 2.0750 1.5181 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.8967 2.2296 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- 3.4185 0.5685 4.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- 3.1108 -1.8005 3.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -0.3714 2.2607 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -0.5312 1.1736 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -4.8721 0.7930 -2.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -6.1278 2.1057 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -4.8545 3.0948 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -2.3977 2.7408 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
40
  4 1 1 0
41
  1 5 2 0
42
  1 8 2 0
 
2
  RDKit 3D
3
 
4
  35 37 0 0 0 0 0 0 0 0999 V2000
5
+ -1.0802 -2.4982 0.3077 S 0 0 0 0 0 6 0 0 0 0 0 0
6
+ -2.5879 3.7059 1.5648 Br 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -2.1039 1.9029 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 0.5333 -2.5391 -0.1416 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -1.1663 -3.1469 1.6068 O 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -1.8556 1.5168 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 1.9059 -0.4056 -1.0417 N 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.8653 -2.9798 -0.8052 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -1.5236 0.1547 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -1.4384 -0.7536 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -1.6879 -0.3365 1.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -2.0191 0.9837 2.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.2998 -0.1952 -1.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.3725 0.7377 -2.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -1.6895 2.0552 -2.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -1.9312 2.4354 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.5371 -1.9938 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 2.1500 -0.7127 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 2.4281 0.7496 -1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.2106 1.6097 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 3.4731 1.2661 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 2.9401 0.0909 1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 0.6982 -2.2216 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -1.6468 -1.0394 2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -2.2220 1.2895 3.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -1.0539 -1.2161 -2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -1.1861 0.4246 -4.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -1.7529 2.7937 -3.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -2.1872 3.4824 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 2.3336 -2.7424 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 1.1113 -1.8197 1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 2.1888 0.9819 -2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 3.6037 2.5291 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 4.0811 1.9265 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 3.1313 -0.1869 2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
40
  4 1 1 0
41
  1 5 2 0
42
  1 8 2 0
5ze6/5ze6_input_conf_0.sdf CHANGED
@@ -2,64 +2,64 @@
2
  RDKit 3D
3
 
4
  58 58 0 0 0 0 0 0 0 0999 V2000
5
- 5.0711 2.5248 -1.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -3.6820 2.1702 -1.2797 O 0 0 0 0 0 1 0 0 0 0 0 0
7
- -5.0741 3.8956 -1.2154 O 0 0 0 0 0 0 0 0 0 0 0 0
8
- -7.5038 3.5870 -0.5116 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- -7.5906 0.7509 1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -7.9649 1.8614 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -6.2847 0.2702 1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 6.0315 2.5040 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 6.3365 1.0966 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 5.1113 0.3872 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 5.4865 -0.9726 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 4.3277 -1.6970 1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.1669 -2.0700 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 2.0036 -1.0785 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 0.9422 -1.3004 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.2450 -2.6614 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -0.8941 -2.8150 -1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.2947 -2.5513 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.5084 -1.1305 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -3.9665 -0.8876 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -4.0619 0.4297 0.8023 O 0 0 0 0 0 0 0 0 0 0 0 0
26
- -4.7168 2.6437 -0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -7.0335 2.4944 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -5.3558 0.8865 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -5.7153 2.0170 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 4.9856 3.5404 -2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- 4.0695 2.2002 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- 5.4243 1.8753 -2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- -4.3060 4.1779 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -6.7325 4.0268 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -8.3123 0.2690 2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -8.9807 2.2445 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -5.9902 -0.5749 2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- 6.9730 2.9710 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 5.6244 3.1191 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 6.7631 0.4924 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 7.1090 1.1757 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- 4.6596 1.0131 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 4.3667 0.2466 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 6.2902 -0.8376 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 5.8919 -1.6153 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 3.9712 -1.1064 2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 4.7366 -2.6254 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 3.5197 -2.1722 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 2.7961 -3.0558 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 2.3746 -0.0529 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 1.5362 -1.1440 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 0.2061 -0.4945 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 1.4065 -1.1973 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -0.1192 -2.8378 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 0.9855 -3.4427 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -0.7182 -2.1848 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -0.8862 -3.8517 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -2.5005 -3.2651 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -3.0237 -2.7604 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -1.8752 -0.9394 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -2.2109 -0.3994 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -4.2789 -1.6251 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
63
  8 1 1 0
64
  22 2 1 0
65
  22 3 2 0
 
2
  RDKit 3D
3
 
4
  58 58 0 0 0 0 0 0 0 0999 V2000
5
+ -4.2577 -2.5219 1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 6.5997 -1.0799 2.5637 O 0 0 0 0 0 1 0 0 0 0 0 0
7
+ 4.6196 -0.3357 1.7711 O 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 8.4547 -1.5800 0.9767 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 6.9952 -2.5663 -2.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 7.9164 -2.2867 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 5.6405 -2.3462 -1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -4.1982 -1.0104 1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -5.5199 -0.4551 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -5.6041 1.0758 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -4.6049 1.7702 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -3.3342 2.2359 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.3915 2.9651 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.1006 3.4546 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -0.2088 2.3654 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.1772 1.2180 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.0250 1.6685 -1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 1.2944 0.5485 -2.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 1.9669 -0.7056 -1.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.3545 -0.4567 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 3.8454 -1.7216 -0.5738 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 5.7217 -0.9488 1.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 7.4759 -1.7845 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 5.2054 -1.8147 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 6.1147 -1.5185 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -5.0281 -2.8088 2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -4.4805 -3.0122 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -3.2973 -2.9008 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 7.9590 -1.3617 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 7.3256 -2.9696 -3.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 8.9747 -2.4664 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 4.9076 -2.5949 -2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -3.3860 -0.7723 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -3.9562 -0.5515 2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -5.6994 -0.8395 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -6.3413 -0.8313 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -6.6143 1.3330 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -5.5207 1.4673 1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -4.3481 1.1167 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -5.0950 2.6542 -0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -2.8233 1.3774 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -3.6037 2.9102 1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -2.9127 3.8381 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -2.1530 2.3194 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -0.5233 4.0250 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.3584 4.1691 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 0.7054 2.8398 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -0.7101 1.9393 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 0.7445 0.4877 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -0.7211 0.6981 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 1.9731 2.0871 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 0.5148 2.4772 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 1.9107 0.9550 -2.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 0.3408 0.2541 -2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 1.3281 -1.1872 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 2.0580 -1.4440 -2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 3.2880 0.2345 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 4.0047 -0.0121 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
63
  8 1 1 0
64
  22 2 1 0
65
  22 3 2 0
5ze6/5ze6_input_conf_1.sdf CHANGED
@@ -2,64 +2,64 @@
2
  RDKit 3D
3
 
4
  58 58 0 0 0 0 0 0 0 0999 V2000
5
- 7.5996 1.6950 -1.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -5.1394 1.9340 -2.2655 O 0 0 0 0 0 1 0 0 0 0 0 0
7
- -6.3290 3.6396 -1.5081 O 0 0 0 0 0 0 0 0 0 0 0 0
8
- -7.9708 3.4100 0.3940 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- -6.9650 0.5363 2.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -7.6308 1.6759 1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -5.9206 0.0068 1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 6.8030 1.4159 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 7.2566 0.1167 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 6.4868 -0.1940 1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 5.3267 -1.1813 1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 4.1963 -0.6747 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.0053 -1.6363 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1.8731 -1.1294 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 0.6803 -2.0876 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.4404 -1.6834 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -1.0742 -0.3125 -1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -1.6619 -0.1078 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.7414 -1.1138 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -3.9621 -1.1535 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -4.4984 0.1499 -0.3908 O 0 0 0 0 0 0 0 0 0 0 0 0
26
- -5.8204 2.3919 -1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -7.2527 2.2883 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -5.5364 0.6044 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -6.2088 1.7646 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 7.4706 0.8899 -2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- 7.2635 2.6292 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- 8.6673 1.7915 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- -5.9578 3.9103 -2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -7.5410 3.8155 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -7.2529 0.0628 3.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -8.4414 2.0943 2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -5.4155 -0.8704 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- 5.7397 1.3732 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 6.9325 2.2542 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 8.3189 0.2228 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 7.1877 -0.7225 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- 7.1903 -0.6487 2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 6.1296 0.7286 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 5.7102 -2.1296 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 4.9241 -1.4006 2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 3.8714 0.3157 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 4.5560 -0.5701 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 3.3303 -2.6267 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 2.6357 -1.7527 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 2.2397 -1.0183 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 1.5628 -0.1365 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 1.0235 -3.0909 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 0.2885 -2.1732 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -1.2188 -2.4550 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -0.0459 -1.6924 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -1.8565 -0.1463 -1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -0.3284 0.4711 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -2.0769 0.9065 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -0.8552 -0.1349 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -2.3142 -2.1197 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -3.0624 -0.8386 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -4.7161 -1.8649 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
63
  8 1 1 0
64
  22 2 1 0
65
  22 3 2 0
 
2
  RDKit 3D
3
 
4
  58 58 0 0 0 0 0 0 0 0999 V2000
5
+ -8.4400 3.7041 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 6.3519 -2.4347 1.8461 O 0 0 0 0 0 1 0 0 0 0 0 0
7
+ 8.2608 -3.2445 0.9582 O 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 9.1121 -2.5011 -1.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 7.5499 0.6570 -2.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 8.3581 -0.4733 -2.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 6.6370 0.8102 -1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -7.2423 2.8641 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -7.5510 1.3694 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -6.3976 0.4736 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -5.1544 0.5824 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -4.0887 -0.4738 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -3.5292 -0.3771 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -2.3257 -1.3004 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -0.9641 -0.5976 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.6475 0.0631 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 0.7384 0.7137 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 1.8879 -0.2978 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 3.2394 0.4025 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 4.3850 -0.6013 0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 5.6030 0.1378 0.9156 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 7.3025 -2.3938 1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 8.2521 -1.4325 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 6.5134 -0.1681 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 7.3362 -1.3127 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -8.2159 4.7697 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -9.3175 3.4712 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -8.6914 3.5257 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 8.9838 -3.0334 -0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 7.6370 1.4145 -2.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 9.0763 -0.6231 -2.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 6.0070 1.6971 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -6.3954 3.1254 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -6.9659 3.1228 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -8.4303 1.1464 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -7.8200 1.1148 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -6.7441 -0.5652 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -6.1460 0.7263 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -5.4459 0.4703 2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -4.7067 1.5774 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -4.5080 -1.4756 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -3.2826 -0.3545 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -4.3154 -0.6784 -1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -3.2741 0.6610 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -2.4184 -1.7387 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -2.3380 -2.1400 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -0.2000 -1.3469 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -0.9206 0.1552 -1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -1.3851 0.8502 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -0.7336 -0.6722 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 0.7949 1.3188 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 0.8533 1.4031 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 1.8796 -0.8842 -0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 1.7545 -0.9989 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 3.4176 1.0554 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 3.2386 1.0577 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 4.3972 -1.2667 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 4.2287 -1.2109 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
63
  8 1 1 0
64
  22 2 1 0
65
  22 3 2 0
5ze6/5ze6_input_conf_2.sdf CHANGED
@@ -2,64 +2,64 @@
2
  RDKit 3D
3
 
4
  58 58 0 0 0 0 0 0 0 0999 V2000
5
- 7.6191 2.6953 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -4.1346 3.0871 -0.6473 O 0 0 0 0 0 1 0 0 0 0 0 0
7
- -6.0174 4.2644 -0.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
8
- -8.2568 3.0825 -0.9400 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- -7.9019 -0.1845 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -8.4413 0.9381 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -6.5394 -0.2283 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 7.2901 1.2652 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 6.6554 0.4968 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 6.3072 -0.9396 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 5.7460 -1.7705 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 4.2161 -1.8518 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.5223 -0.5015 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 2.0298 -0.6285 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 1.2074 -1.2298 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.3045 -1.2002 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -0.7267 -2.0734 1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.2408 -2.2828 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -3.0350 -1.0259 1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -3.6430 -0.3171 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -4.3795 0.8193 0.8859 O 0 0 0 0 0 0 0 0 0 0 0 0
26
- -5.3387 3.1047 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -7.6189 2.0167 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -5.7011 0.8368 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -6.2385 1.9818 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 8.3317 2.7175 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- 8.0626 3.2328 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- 6.7160 3.2356 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- -5.2915 4.8998 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -7.6230 3.8301 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -8.5463 -1.0151 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -9.5056 0.9846 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -6.1426 -1.0894 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- 8.2117 0.7597 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 6.6078 1.2760 -2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 5.7574 1.0284 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 7.3531 0.4774 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- 5.6091 -0.9356 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 7.2251 -1.4253 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 6.1137 -2.7988 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 6.1386 -1.4103 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 3.9434 -2.5199 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 3.8560 -2.3287 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 3.6398 0.1108 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 4.0036 0.0367 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 1.6443 0.3727 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 1.9126 -1.2291 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 1.5187 -2.2646 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 1.4079 -0.6675 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -0.8125 -1.5506 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -0.6180 -0.1634 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -0.3550 -1.6393 2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -0.2565 -3.0615 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -2.6306 -2.7417 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -2.4017 -3.0161 2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -3.8567 -1.3160 2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -2.4274 -0.3228 2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -2.8584 0.0651 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
63
  8 1 1 0
64
  22 2 1 0
65
  22 3 2 0
 
2
  RDKit 3D
3
 
4
  58 58 0 0 0 0 0 0 0 0999 V2000
5
+ -6.0926 3.1591 2.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 4.8238 -1.8911 1.6652 O 0 0 0 0 0 1 0 0 0 0 0 0
7
+ 6.8432 -1.2807 2.4572 O 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 8.4184 0.1596 1.2384 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 6.9236 1.1962 -1.8975 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 7.8170 1.0337 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 5.6935 0.5476 -1.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -5.7100 3.1835 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -4.2160 3.4123 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -3.2780 2.3540 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -3.5556 0.9374 0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -2.4870 -0.0419 1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.7932 -1.5033 0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -2.9526 -1.8250 -0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -1.7734 -1.4729 -1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.5166 -2.3304 -1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 0.4825 -1.7201 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 1.7654 -2.5453 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 2.6414 -2.5381 -1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 4.0902 -2.1357 -1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 4.0859 -0.7866 -0.8083 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 5.9210 -1.2627 1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 7.4708 0.2336 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 5.3549 -0.2738 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 6.2307 -0.4402 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -5.6502 2.3033 2.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -5.7664 4.0749 2.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -7.1802 3.0852 2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 8.0245 -0.4451 1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 7.1775 1.8273 -2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 8.7788 1.5383 -0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 4.9762 0.6846 -2.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -6.0362 2.2539 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -6.2617 3.9953 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -4.0386 3.4803 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.9395 4.3869 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.2482 2.6348 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -3.3342 2.3739 2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -4.5394 0.6024 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -3.5773 0.9477 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -2.4000 0.0417 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -1.5125 0.2468 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -3.7222 -1.7905 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -2.0142 -2.1420 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -3.1710 -2.8951 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -3.8428 -1.3076 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -2.1170 -1.6456 -2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -1.5343 -0.4062 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -0.0274 -2.4306 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -0.7920 -3.3438 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 0.0273 -1.6448 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 0.7362 -0.6980 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 2.3234 -2.1604 0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 1.5031 -3.5822 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 2.2345 -1.8486 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 2.6336 -3.5394 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 4.5332 -2.8214 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 4.6659 -2.2051 -2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
63
  8 1 1 0
64
  22 2 1 0
65
  22 3 2 0
5ze6/5ze6_input_conf_3.sdf CHANGED
@@ -2,64 +2,64 @@
2
  RDKit 3D
3
 
4
  58 58 0 0 0 0 0 0 0 0999 V2000
5
- 8.2290 1.0285 -2.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -5.6549 3.4671 1.7927 O 0 0 0 0 0 1 0 0 0 0 0 0
7
- -3.8817 2.1310 1.5338 O 0 0 0 0 0 0 0 0 0 0 0 0
8
- -7.0890 3.6490 -0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- -7.1059 0.3018 -1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -7.3734 1.6513 -1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -6.2178 -0.3725 -0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 7.4880 1.3147 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 6.4380 0.2574 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 5.2513 0.2387 -1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 4.2080 -0.8317 -1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 3.4788 -0.5794 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 2.3655 -1.6072 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1.6833 -1.4818 1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 0.9912 -0.1433 1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.0821 0.2685 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -1.2173 -0.7380 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.0262 -1.0230 1.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -3.1657 -2.0264 1.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -4.2185 -1.6036 0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -4.7458 -0.3288 0.9481 O 0 0 0 0 0 0 0 0 0 0 0 0
26
- -5.1511 2.4800 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -6.7436 2.3291 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -5.5668 0.3003 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -5.8180 1.6732 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 9.0266 1.7642 -2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- 8.6859 0.0343 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- 7.5636 1.0873 -3.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- -3.5728 2.7671 2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -6.7430 3.9727 0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -7.6036 -0.2329 -2.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -8.0774 2.1741 -2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -6.0701 -1.4335 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- 7.0187 2.3037 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 8.2213 1.3586 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 6.9085 -0.7328 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 6.0807 0.4712 0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- 4.7725 1.2254 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 5.6098 0.0415 -2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 3.4719 -0.8580 -2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 4.6880 -1.8178 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 3.0586 0.4324 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 4.1852 -0.6341 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 1.6226 -1.5278 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 2.7912 -2.6159 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 0.9557 -2.2956 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 2.4319 -1.6487 2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 0.5483 -0.1823 2.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 1.7450 0.6518 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 0.3922 0.4715 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -0.5148 1.2226 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -0.8204 -1.6748 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -1.8775 -0.3213 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -1.3678 -1.4350 2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -2.4270 -0.0860 2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -2.7503 -2.9980 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -3.6621 -2.1688 2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -3.7725 -1.5699 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
63
  8 1 1 0
64
  22 2 1 0
65
  22 3 2 0
 
2
  RDKit 3D
3
 
4
  58 58 0 0 0 0 0 0 0 0999 V2000
5
+ -7.3780 -1.1878 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 5.4152 -1.8940 1.6016 O 0 0 0 0 0 1 0 0 0 0 0 0
7
+ 7.0885 -3.3340 1.1470 O 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 8.1854 -3.4708 -1.0523 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 7.3261 -0.5362 -2.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 7.8838 -1.7444 -2.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 6.4471 0.1210 -2.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -7.6650 0.1779 -0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -6.4159 0.9721 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -5.5067 1.3535 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -4.3270 0.3916 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -3.4997 0.6632 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.7700 2.0083 1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.9380 2.2773 2.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -0.8192 1.2731 2.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.2070 1.1536 1.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.3695 0.2436 2.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 2.3625 -0.0217 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 3.1058 1.2336 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 4.1658 0.9202 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 5.2686 0.2537 -0.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 6.3567 -2.3192 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 7.5622 -2.2826 -1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 6.0978 -0.4308 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 6.6645 -1.6519 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -6.7313 -1.7790 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -6.9004 -1.0994 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -8.3130 -1.7406 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 7.9017 -3.6796 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 7.5840 -0.0998 -3.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 8.5774 -2.2700 -3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 6.0561 1.0842 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -8.2672 0.7624 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -8.2811 0.0406 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -5.8519 0.4305 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -6.7637 1.9005 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -6.0864 1.4262 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -5.1078 2.3549 -0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -4.6901 -0.6400 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -3.6764 0.4461 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -2.7691 -0.1481 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -4.1483 0.6112 2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -3.5013 2.8200 1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -2.1348 2.0694 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -1.4976 3.2786 2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -2.6087 2.3122 3.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -0.3081 1.5960 3.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -1.2464 0.2882 2.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -0.2703 0.7462 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 0.5818 2.1521 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 1.8994 0.6790 2.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 0.9688 -0.7216 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 3.0843 -0.7652 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 1.8356 -0.4736 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 3.5807 1.7139 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 2.3919 1.9437 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 3.7243 0.3136 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 4.5148 1.8718 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
63
  8 1 1 0
64
  22 2 1 0
65
  22 3 2 0
5ze6/5ze6_input_conf_4.sdf CHANGED
@@ -2,64 +2,64 @@
2
  RDKit 3D
3
 
4
  58 58 0 0 0 0 0 0 0 0999 V2000
5
- 9.4526 -1.7714 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -5.6353 3.6433 1.1795 O 0 0 0 0 0 1 0 0 0 0 0 0
7
- -7.0574 4.1001 -0.4601 O 0 0 0 0 0 0 0 0 0 0 0 0
8
- -8.8488 2.4253 -1.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- -7.5197 -0.8652 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -8.3434 0.1647 -0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -6.3267 -0.5688 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 8.2934 -1.1245 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 7.5573 -0.1178 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 6.4499 0.6474 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 5.3469 -0.2070 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 4.6021 -1.0880 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.4994 -1.9404 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 2.3620 -1.1739 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 1.6004 -0.2452 -0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.4366 0.4914 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -0.7061 -0.4327 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -1.9020 0.3695 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -3.0439 -0.5531 1.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -4.2525 0.2273 2.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -4.7640 1.0904 1.0845 O 0 0 0 0 0 0 0 0 0 0 0 0
26
- -6.4086 3.2221 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -7.9748 1.4906 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -5.9570 0.7612 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -6.7849 1.8097 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 9.1015 -2.2986 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- 9.9590 -2.4949 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- 10.1863 -1.0223 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- -6.6803 4.9601 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -8.4145 3.3014 -1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -7.7987 -1.8997 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -9.2701 -0.0613 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -5.6896 -1.3970 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- 7.6086 -1.9124 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 8.6752 -0.6239 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 7.1441 -0.6273 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 8.2776 0.6156 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- 6.9058 1.2606 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 5.9906 1.3497 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 4.6402 0.4789 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 5.7677 -0.8284 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 5.3094 -1.7762 -1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 4.1866 -0.4688 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 3.0701 -2.5848 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 3.9551 -2.6128 0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 2.7493 -0.6019 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 1.6737 -1.9175 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 1.2271 -0.8156 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 2.2856 0.5131 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 0.8057 1.0514 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 0.0490 1.2316 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -0.3645 -1.1144 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -1.0210 -1.0476 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -2.2516 1.0472 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -1.5880 0.9917 1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -2.6899 -1.2265 2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -3.3413 -1.1732 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -5.0150 -0.4455 2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
63
  8 1 1 0
64
  22 2 1 0
65
  22 3 2 0
 
2
  RDKit 3D
3
 
4
  58 58 0 0 0 0 0 0 0 0999 V2000
5
+ -7.2147 1.1022 -1.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 6.8862 -2.2550 1.2810 O 0 0 0 0 0 1 0 0 0 0 0 0
7
+ 8.7073 -1.6073 0.1027 O 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 8.5439 0.5636 -1.1432 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 5.1687 0.8127 -2.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 6.5058 1.0807 -2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 4.5517 -0.2625 -1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -5.7901 1.3529 -1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -5.5005 2.8455 -1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -4.0377 3.1785 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -3.5555 2.7175 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -2.8632 1.3529 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.3273 0.9711 1.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.7019 -0.4258 1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -1.0746 -0.7877 3.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.6143 -2.2483 3.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 0.3324 -2.7166 2.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 1.6644 -1.9685 1.9957 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 2.5116 -2.4022 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.8980 -1.7575 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 4.5715 -2.1269 -0.3922 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 7.4434 -1.6429 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 7.2130 0.2649 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 5.2584 -1.0568 -0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 6.6108 -0.8150 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -7.3928 1.5766 -2.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -7.9425 1.4983 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -7.3957 0.0282 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 8.9296 -0.2150 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 4.6170 1.4244 -3.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 7.0143 1.9016 -2.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 3.5182 -0.5031 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -5.0890 0.9000 -2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -5.6608 0.8521 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -5.7589 3.3483 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -6.1530 3.2737 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -3.3820 2.7959 -1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -3.9468 4.2713 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -4.3888 2.7102 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -2.8311 3.4565 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -3.5548 0.5801 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -2.0331 1.3747 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -1.5831 1.7061 2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -3.1418 0.9942 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -0.9377 -0.4603 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -2.4699 -1.1651 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -0.2315 -0.1169 3.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -1.8056 -0.6180 3.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -0.1366 -2.4067 4.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -1.5021 -2.8935 3.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 0.5326 -3.7872 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -0.1631 -2.6381 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 1.4963 -0.8883 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 2.2076 -2.1589 2.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 2.6229 -3.4928 0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 1.9972 -2.1376 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 3.8031 -0.6686 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 4.4578 -2.1433 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
63
  8 1 1 0
64
  22 2 1 0
65
  22 3 2 0
5ze6/5ze6_input_conf_5.sdf CHANGED
@@ -2,64 +2,64 @@
2
  RDKit 3D
3
 
4
  58 58 0 0 0 0 0 0 0 0999 V2000
5
- 7.0051 2.7623 0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -8.0145 -0.1424 0.7509 O 0 0 0 0 0 1 0 0 0 0 0 0
7
- -7.3149 0.1089 -1.3699 O 0 0 0 0 0 0 0 0 0 0 0 0
8
- -8.3598 3.0766 0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- -4.8336 3.8025 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -6.2017 3.9901 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -4.2835 2.5216 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 7.5131 1.7383 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 6.4328 1.2763 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 5.7684 -0.0589 -0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 4.9938 -0.0394 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 4.2638 -1.3544 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.0786 -1.6140 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 2.3151 -2.8739 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 1.2094 -3.2708 -0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.1296 -2.2144 -0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -0.6651 -1.8354 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -1.7160 -0.7498 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.8717 -1.2116 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -3.9118 -0.1083 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -4.5331 0.1775 0.3705 O 0 0 0 0 0 0 0 0 0 0 0 0
26
- -7.3401 0.4520 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -7.0195 2.8908 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -5.0983 1.4248 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -6.4707 1.6067 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 6.6705 3.6726 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- 6.1709 2.3786 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- 7.8078 3.0396 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- -7.9419 -0.6425 -1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -8.5852 4.0079 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -4.1963 4.6544 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -6.6115 4.9949 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -3.2236 2.3752 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- 7.9575 0.8835 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 8.3221 2.2121 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 6.9065 1.1416 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 5.6688 2.0525 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- 6.5324 -0.8455 -0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 5.0935 -0.3200 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 4.2758 0.7890 0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 5.6938 0.1372 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 3.8987 -1.3163 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 4.9722 -2.1893 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 3.4282 -1.7287 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 2.4095 -0.7481 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 1.8961 -2.7408 1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 3.0193 -3.7129 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 1.6719 -3.5313 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 0.7305 -4.1867 -0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 0.5783 -1.3181 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -0.5518 -2.6228 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 0.0189 -1.4556 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -1.1485 -2.7273 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -1.2337 0.1300 -0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -2.1144 -0.4318 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -2.4949 -1.5123 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -3.3499 -2.0855 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -3.4278 0.7766 -1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
63
  8 1 1 0
64
  22 2 1 0
65
  22 3 2 0
 
2
  RDKit 3D
3
 
4
  58 58 0 0 0 0 0 0 0 0999 V2000
5
+ -7.1665 1.9041 3.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 6.2759 -1.4191 2.8599 O 0 0 0 0 0 1 0 0 0 0 0 0
7
+ 4.3904 -1.5122 1.6196 O 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 8.3409 -0.3497 1.9862 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 8.1762 -0.2967 -1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 8.6262 -0.1429 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 6.8984 -0.8019 -1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -6.0914 2.1514 2.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -6.1316 1.0882 1.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -5.1877 1.3741 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -3.7071 1.3771 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -2.7652 1.5755 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.8113 0.4777 -1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -2.5360 -0.9418 -0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -1.1804 -1.1791 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.0007 -1.3402 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 0.7201 -0.0314 -1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 1.7526 -0.1948 -2.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 2.8949 -1.1693 -2.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.8479 -0.6863 -1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 4.8518 -1.6968 -1.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 5.6432 -1.3595 1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 7.7983 -0.5060 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 6.0577 -1.1407 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 6.4905 -1.0104 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -7.1098 2.6633 4.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -8.1660 1.9506 3.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -7.0431 0.9209 4.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 7.6745 -0.7602 2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 8.8170 -0.0312 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 9.6166 0.2473 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 6.5476 -0.9529 -2.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -6.2380 3.1458 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -5.1135 2.1505 3.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -7.1525 1.0194 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -5.8951 0.1063 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -5.4493 2.3374 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -5.3710 0.6051 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -3.5203 2.1971 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -3.4576 0.4511 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -3.0002 2.5349 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -1.7402 1.6736 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -2.1095 0.7307 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -3.7973 0.4864 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -2.6433 -1.6374 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -3.3256 -1.2228 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -1.2724 -2.1283 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -0.9659 -0.4190 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 0.7243 -2.0101 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -0.3301 -1.8447 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 0.0015 0.7255 -1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 1.2009 0.3715 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 2.1727 0.7908 -2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 1.2317 -0.5316 -3.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 3.4699 -1.3165 -3.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 2.5110 -2.1645 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 3.3109 -0.5540 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 4.2766 0.2806 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
63
  8 1 1 0
64
  22 2 1 0
65
  22 3 2 0
5ze6/5ze6_input_conf_6.sdf CHANGED
@@ -2,64 +2,64 @@
2
  RDKit 3D
3
 
4
  58 58 0 0 0 0 0 0 0 0999 V2000
5
- 9.5228 -0.6352 -0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -3.9432 2.3523 -0.8518 O 0 0 0 0 0 1 0 0 0 0 0 0
7
- -5.1644 3.8145 0.2719 O 0 0 0 0 0 0 0 0 0 0 0 0
8
- -7.5595 3.3862 0.9274 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- -8.0755 -0.1927 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -8.2715 1.1724 1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -6.8612 -0.6667 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 8.1315 -0.4396 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 7.0465 -0.8292 -1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 5.6282 -0.7668 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 5.1704 0.6558 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 3.7514 0.7163 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 2.6696 0.3068 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1.2456 0.5908 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 0.8383 -0.2660 1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.5766 0.0295 1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -1.7155 -0.1638 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -1.8299 -1.5957 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.9166 -1.7919 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -4.3461 -1.5883 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -4.6142 -0.1922 -0.4325 O 0 0 0 0 0 0 0 0 0 0 0 0
26
- -4.9436 2.5619 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -7.2559 2.0657 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -5.8288 0.2206 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -6.0264 1.6104 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 10.2842 -0.3470 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- 9.6623 -0.0214 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- 9.6916 -1.6824 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- -4.3652 4.2910 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -6.7431 3.9039 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -8.8680 -0.8903 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -9.2146 1.5457 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -6.7532 -1.7409 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- 8.0210 0.6094 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 8.0343 -1.0459 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 7.1125 -0.1861 -2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 7.2298 -1.8557 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- 4.9507 -1.2050 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 5.5676 -1.3960 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 5.2300 1.2846 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 5.8473 1.0954 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 3.5619 1.7451 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 3.7018 0.0817 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 2.7586 -0.7586 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 2.8226 0.8585 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 1.1473 1.6538 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 0.5638 0.3968 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 1.5286 -0.0842 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 0.9345 -1.3283 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -0.7676 -0.6053 2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -0.6101 1.0655 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -1.6020 0.5353 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -2.6441 0.1108 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -2.0112 -2.2807 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -0.8780 -1.8964 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -2.8293 -2.8198 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -2.7183 -1.1194 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -4.4696 -2.0769 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
63
  8 1 1 0
64
  22 2 1 0
65
  22 3 2 0
 
2
  RDKit 3D
3
 
4
  58 58 0 0 0 0 0 0 0 0999 V2000
5
+ -9.0468 1.6887 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 7.1815 -3.1711 1.7476 O 0 0 0 0 0 1 0 0 0 0 0 0
7
+ 5.6610 -1.5489 2.1230 O 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 8.3088 -3.4882 -0.4220 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 7.7566 -0.5508 -2.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 8.1877 -1.7965 -2.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 6.9430 0.2217 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -8.0017 0.7253 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -6.6729 0.8541 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -5.6402 -0.1452 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -4.3099 -0.1034 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -3.5380 1.2196 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -3.1951 1.6925 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -2.3728 0.7105 -1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -1.0221 0.2939 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.0258 1.4529 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.3091 1.0723 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 2.0898 0.0086 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 3.4760 -0.2744 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 4.4735 0.8627 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 5.7718 0.5710 0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 6.5663 -2.0953 1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 7.8032 -2.2575 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 6.5241 -0.2606 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 6.9600 -1.5126 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -8.7096 2.7283 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -9.9832 1.5877 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -9.2555 1.4795 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 7.9904 -3.6376 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 8.0650 -0.1793 -3.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 8.8358 -2.4112 -2.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 6.6468 1.2166 -1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -7.8493 0.9308 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -8.3803 -0.3006 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -6.8334 0.6818 2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -6.2997 1.8767 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -5.4724 0.0186 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -6.0489 -1.1589 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -4.5009 -0.3198 2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -3.6747 -0.9201 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -2.6144 1.1192 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -4.1128 2.0083 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -2.6618 2.6482 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -4.1218 1.9201 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -2.2010 1.1628 -2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -2.9661 -0.1924 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -1.1616 -0.1660 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -0.6071 -0.4869 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -0.4592 2.2726 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 0.1617 1.8499 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 1.9060 1.9863 0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 1.1329 0.7277 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 1.5271 -0.9334 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 2.1889 0.3111 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 3.3942 -0.4845 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 3.8636 -1.1930 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 4.1356 1.7650 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 4.5151 1.1247 -1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
63
  8 1 1 0
64
  22 2 1 0
65
  22 3 2 0
5ze6/5ze6_input_conf_7.sdf CHANGED
@@ -2,64 +2,64 @@
2
  RDKit 3D
3
 
4
  58 58 0 0 0 0 0 0 0 0999 V2000
5
- 8.2793 1.1383 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -7.0801 1.7457 2.2694 O 0 0 0 0 0 1 0 0 0 0 0 0
7
- -7.5714 3.4200 0.9069 O 0 0 0 0 0 0 0 0 0 0 0 0
8
- -7.1808 3.3152 -1.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- -4.6867 0.7672 -2.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -5.5991 1.7986 -2.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -4.4878 0.2312 -0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 6.8200 1.5677 -1.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 5.9373 0.7535 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 5.7888 -0.7121 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 4.9320 -1.5397 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 3.4934 -1.0559 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 2.6470 -1.0883 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1.2324 -0.5246 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 0.3479 -1.3024 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.2907 -0.6532 1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -0.4786 -1.4848 2.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -1.9354 -1.8050 2.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.7928 -0.5612 1.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -4.2548 -0.9243 1.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -5.0240 0.2534 1.4682 O 0 0 0 0 0 0 0 0 0 0 0 0
26
- -6.9378 2.2514 1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -6.3162 2.2933 -1.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -5.2070 0.7131 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -6.1410 1.7578 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 8.8733 1.8239 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- 8.6889 1.1490 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- 8.4043 0.1348 -1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- -8.0162 3.6075 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -7.5451 3.6479 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -4.1212 0.3845 -3.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -5.7505 2.2244 -3.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -3.7470 -0.5563 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- 6.7702 2.6215 -1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 6.4240 1.5091 -2.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 4.9502 1.2298 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 6.3425 0.8100 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- 6.7779 -1.1824 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 5.3779 -0.7694 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 5.4315 -1.5682 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 4.9070 -2.5749 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 3.4920 -0.0465 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 3.0383 -1.7147 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 2.5857 -2.1198 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 3.1362 -0.5014 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 0.7526 -0.5577 -1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 1.2848 0.5335 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 0.6776 -2.3449 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -0.6680 -1.3225 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -0.1543 0.3456 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 1.3042 -0.4988 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 0.0548 -2.4303 2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -0.4536 -0.9519 3.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -1.9745 -2.4482 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -2.3621 -2.3911 3.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -2.4090 0.0193 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -2.7324 0.1047 2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -4.3810 -1.6703 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
63
  8 1 1 0
64
  22 2 1 0
65
  22 3 2 0
 
2
  RDKit 3D
3
 
4
  58 58 0 0 0 0 0 0 0 0999 V2000
5
+ -6.6854 -1.1909 1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 6.1885 -3.7847 1.1066 O 0 0 0 0 0 1 0 0 0 0 0 0
7
+ 4.9271 -2.0835 1.8856 O 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 7.2723 -3.7640 -1.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 7.1461 -0.4006 -2.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 7.4061 -1.7565 -2.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 6.4390 0.2726 -1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -6.8968 0.2876 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -6.4325 0.7080 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -4.9247 0.6229 -0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -4.0701 1.5322 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -3.4339 0.8551 1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.4703 -0.3012 0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.3409 0.0019 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -0.4087 1.1216 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.7254 1.3522 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.5939 2.5655 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 2.3234 2.5028 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 3.2757 1.3202 1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 4.3519 1.2260 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 5.3374 0.2897 0.6823 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 5.7350 -2.5882 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 6.9497 -2.4282 -1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 5.9643 -0.4076 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 6.2147 -1.7836 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -7.2649 -1.8026 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -5.6352 -1.4799 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -7.0164 -1.4325 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 6.9246 -4.0710 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 7.5096 0.1346 -3.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 7.9712 -2.2983 -3.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 6.2805 1.3416 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -7.9693 0.5021 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -6.4044 0.8949 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -6.7593 1.7416 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -6.9525 0.0901 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -4.5903 -0.4186 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -4.7716 0.9473 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -4.6681 2.3841 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -3.2735 1.9683 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -4.2188 0.4822 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -2.9003 1.6220 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -2.0278 -0.6230 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -3.0370 -1.1648 0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -0.7544 -0.9157 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.7583 0.2478 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 0.0046 0.8556 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -0.9721 2.0513 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 1.3433 0.4514 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 0.2970 1.5176 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 0.9615 3.4624 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 2.3248 2.7099 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 2.8965 3.4310 1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 1.5915 2.4998 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 3.7560 1.4082 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 2.7180 0.3767 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 3.8926 0.9197 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 4.8362 2.2015 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
63
  8 1 1 0
64
  22 2 1 0
65
  22 3 2 0
5ze6/5ze6_input_conf_8.sdf CHANGED
@@ -2,64 +2,64 @@
2
  RDKit 3D
3
 
4
  58 58 0 0 0 0 0 0 0 0999 V2000
5
- 6.3459 2.7345 -1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -3.0525 1.6766 -1.0535 O 0 0 0 0 0 1 0 0 0 0 0 0
7
- -3.9468 3.6120 -0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
8
- -5.7638 3.7516 1.3002 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- -7.5029 0.5797 1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -7.1447 1.8931 1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -6.7343 -0.1816 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 6.4927 1.2269 -1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 6.8195 0.5246 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 5.7902 0.7017 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 4.3993 0.1744 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 3.4480 0.2620 1.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 2.0082 -0.1385 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1.8666 -1.6107 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 0.4077 -2.0645 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.3469 -1.3590 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -1.7280 -1.9627 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.7140 -1.7754 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -4.1038 -2.3601 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -4.8306 -1.7572 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -4.8242 -0.3313 -1.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
26
- -3.9819 2.2601 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -6.0177 2.4474 0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -5.5892 0.3584 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -5.2213 1.6929 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 6.2132 3.1876 -2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- 5.4744 3.0005 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- 7.2357 3.1771 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- -3.1035 3.8175 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -5.0404 4.0681 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -8.3879 0.1494 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -7.7442 2.4910 2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -7.0664 -1.1935 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- 5.5816 0.8076 -2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 7.3022 1.0176 -2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 7.7900 0.8859 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 6.9459 -0.5469 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- 5.7251 1.7577 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 6.1574 0.1655 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 3.9832 0.7540 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 4.4861 -0.8652 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 3.8218 -0.3662 2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 3.4367 1.2933 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 1.6371 0.5064 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 1.3832 0.0588 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 2.3550 -2.2358 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 2.3828 -1.7988 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -0.1013 -1.8999 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 0.4006 -3.1461 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -0.4621 -0.2934 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 0.2456 -1.4236 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -2.1215 -1.4786 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -1.6252 -3.0297 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -2.7997 -0.7105 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -2.3256 -2.2684 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -4.0249 -3.4448 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -4.7116 -2.2078 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -5.8442 -2.1590 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
63
  8 1 1 0
64
  22 2 1 0
65
  22 3 2 0
 
2
  RDKit 3D
3
 
4
  58 58 0 0 0 0 0 0 0 0999 V2000
5
+ -8.7635 1.0648 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 7.9625 -0.6477 2.1031 O 0 0 0 0 0 1 0 0 0 0 0 0
7
+ 5.7807 -1.2180 2.1620 O 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 9.2702 -0.5654 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 7.4243 -2.2651 -2.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 8.4095 -1.5632 -1.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 6.2488 -2.6080 -1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -8.3273 -0.0945 1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -7.0808 0.1888 1.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -5.8062 0.4474 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -5.5012 1.9403 0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -4.3176 2.2190 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.9869 1.6741 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.8202 2.1186 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -0.4974 1.5150 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.6786 2.0068 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 2.0257 1.4337 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 2.1823 -0.0540 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 3.5253 -0.5926 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.6973 -2.0670 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 4.8907 -2.6497 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 6.8969 -1.1214 1.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 8.2188 -1.2223 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 6.0415 -2.2308 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 7.0352 -1.5395 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -8.0471 1.2429 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -9.7330 0.8440 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -8.8682 1.9852 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 8.9983 -0.4508 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 7.5736 -2.5530 -3.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 9.3365 -1.2926 -2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 5.4942 -3.1871 -2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -9.1515 -0.3465 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -8.1578 -0.9797 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -6.9095 -0.6993 2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -7.2749 1.0169 2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -5.8684 -0.0446 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -4.9692 -0.0183 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -5.3036 2.3858 1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -6.3768 2.4586 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -4.2356 3.3062 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -4.5249 1.7954 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -3.0179 0.5774 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -2.8199 2.0284 1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -2.0073 1.8091 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.7524 3.2152 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -0.5702 0.4232 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -0.3270 1.7833 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 0.7303 3.1013 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 0.5085 1.7653 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 2.8227 1.9881 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 2.1604 1.6056 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 2.1014 -0.2016 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 1.3766 -0.6321 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 3.5877 -0.4767 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 4.3470 -0.0008 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 2.8664 -2.6364 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 3.6277 -2.2119 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
63
  8 1 1 0
64
  22 2 1 0
65
  22 3 2 0
5ze6/5ze6_input_conf_9.sdf CHANGED
@@ -2,64 +2,64 @@
2
  RDKit 3D
3
 
4
  58 58 0 0 0 0 0 0 0 0999 V2000
5
- 8.9510 -1.3961 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -7.8648 -0.0402 -1.3427 O 0 0 0 0 0 1 0 0 0 0 0 0
7
- -7.3493 2.0976 -1.8062 O 0 0 0 0 0 0 0 0 0 0 0 0
8
- -8.4949 2.3344 1.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- -5.1774 1.6825 2.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -6.4952 2.1300 2.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -4.5599 1.0309 1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 7.8931 -1.1577 1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 6.7795 -0.2061 0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 5.8971 -0.7842 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 4.7936 0.1749 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 3.7783 0.5880 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.0335 -0.5633 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 2.2408 -1.4836 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 1.1917 -0.7975 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.0977 -0.0870 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -0.9513 0.6043 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -1.8370 -0.3742 -1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.9111 0.3219 -2.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -3.9611 1.0829 -1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -4.6131 0.1682 -0.6816 O 0 0 0 0 0 0 0 0 0 0 0 0
26
- -7.3339 1.0044 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -7.1973 1.9162 1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -5.2545 0.8405 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -6.5800 1.2683 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 9.7690 -1.9963 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- 9.3711 -0.4497 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- 8.5429 -1.9382 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- -7.9012 1.8188 -2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -8.7750 2.7324 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -4.6324 1.8334 3.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -6.9591 2.6296 3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -3.5406 0.6671 1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- 7.4638 -2.1168 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 8.3824 -0.7283 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 6.1643 0.0171 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 7.2173 0.7433 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- 5.4594 -1.7333 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 6.5147 -1.0164 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 5.2611 1.0842 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 4.2647 -0.2839 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 4.2850 1.1790 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 3.0518 1.2708 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 2.3571 -0.1407 1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 3.7479 -1.1749 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 1.7418 -2.2457 0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 2.9372 -2.0289 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 1.6766 -0.0878 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 0.7405 -1.5705 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 0.5518 0.6824 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -0.3958 -0.8004 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -1.5744 1.2188 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -0.4553 1.2903 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -1.2174 -0.9697 -2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -2.3079 -1.0800 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -3.4211 -0.4523 -2.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -2.4352 1.0060 -3.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -4.7027 1.5000 -2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
63
  8 1 1 0
64
  22 2 1 0
65
  22 3 2 0
 
2
  RDKit 3D
3
 
4
  58 58 0 0 0 0 0 0 0 0999 V2000
5
+ -8.3521 0.2819 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 6.2658 -1.8610 1.9445 O 0 0 0 0 0 1 0 0 0 0 0 0
7
+ 8.4725 -1.4048 1.8169 O 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 9.4242 -0.1506 -0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 7.1628 -0.4644 -2.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 8.2560 -0.1290 -2.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 6.1042 -1.1649 -2.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -7.5838 1.1994 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -7.1760 2.5284 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -6.2628 2.4216 1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -4.9629 1.6358 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -4.0197 2.2779 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.7576 1.4487 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.8650 1.2802 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -0.4918 0.6785 0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.5678 -0.7636 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 0.7974 -1.3422 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 1.7224 -1.5776 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 3.0029 -2.3153 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 4.0165 -1.4271 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 5.0683 -2.2668 -0.5511 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 7.3085 -1.5290 1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 8.2820 -0.4941 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 6.1244 -1.5089 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 7.2188 -1.1838 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -9.2574 0.7742 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -7.7405 -0.0156 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -8.6536 -0.6321 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 9.3243 -0.5749 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 7.1423 -0.1991 -3.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 9.1012 0.4027 -2.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 5.2575 -1.4581 -2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -6.7022 0.6762 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -8.2166 1.4154 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -6.6907 3.1498 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -8.0825 3.0718 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -6.0158 3.4374 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -6.8216 1.9615 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -5.1860 0.6022 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -4.4579 1.5806 2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -4.5380 2.4043 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -3.7351 3.2807 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -3.0549 0.4683 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -2.1849 1.9427 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -2.3640 0.6505 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.7071 2.2595 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 0.1123 0.7118 1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 0.0180 1.3085 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -1.0412 -1.4003 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -1.2024 -0.8048 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 1.2770 -0.6805 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 0.6252 -2.3007 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 1.9783 -0.6281 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 1.1915 -2.1839 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 3.4779 -2.7138 1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 2.7658 -3.1903 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 3.5496 -0.9169 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 4.3932 -0.6670 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
63
  8 1 1 0
64
  22 2 1 0
65
  22 3 2 0
5zjy/5zjy_input_conf_0.sdf CHANGED
@@ -2,254 +2,254 @@
2
  RDKit 3D
3
 
4
  248250 0 0 0 0 0 0 0 0999 V2000
5
- 6.3356 2.2009 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 7.0741 1.4438 -1.5963 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- 4.8946 2.3950 -1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 6.7488 2.9409 0.1107 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 8.1290 2.9435 0.5834 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- 8.2625 2.3779 2.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 9.2296 2.6553 2.7330 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- 8.7307 4.3623 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 9.2680 4.7452 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 8.2185 5.2917 -1.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 8.8775 5.7322 -3.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 7.8681 6.3565 -4.0688 N 0 0 0 0 0 4 0 0 0 0 0 0
17
- 7.2966 1.4720 2.4399 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- 7.4608 0.7770 3.7244 C 0 0 2 0 0 0 0 0 0 0 0 0
19
- 6.3526 -0.2754 4.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 5.6402 -0.2057 5.0362 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- 7.5378 1.7363 4.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 6.3829 2.7478 4.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 6.0964 3.2995 6.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 5.6753 2.2780 7.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 4.5802 1.4160 6.9566 N 0 0 0 0 0 4 0 0 0 0 0 0
26
- 6.2461 -1.3020 3.1188 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 5.4672 -2.5366 3.3444 C 0 0 2 0 0 0 0 0 0 0 0 0
28
- 3.9584 -2.2263 3.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 3.2497 -2.2679 2.3557 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- 5.9094 -3.3338 4.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 7.2911 -3.9931 4.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 7.3033 -5.2868 3.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 7.1927 -4.9835 2.2567 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- 7.0439 -5.9898 1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- 7.5401 -5.6504 0.1579 N 0 0 0 0 0 4 0 0 0 0 0 0
36
- 6.5102 -7.1222 1.6216 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 3.4761 -1.7232 4.5481 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- 2.0730 -1.3823 4.7753 C 0 0 1 0 0 0 0 0 0 0 0 0
39
- 1.7945 0.0333 4.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- 1.2597 0.9322 4.8737 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 1.6997 -1.4524 6.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 1.8983 -2.8308 6.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
43
- 3.1354 -3.2052 7.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- 0.8558 -3.7697 6.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- 3.3289 -4.4925 7.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- 1.0482 -5.0569 7.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
47
- 2.2835 -5.4093 7.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- 2.5274 -6.6586 8.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
49
- 2.1148 0.1833 2.8961 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- 1.7008 1.3184 2.0727 C 0 0 1 0 0 0 0 0 0 0 0 0
51
- 1.6786 0.8752 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
52
- 1.8207 1.6691 -0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
53
- 2.6680 2.4982 2.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
54
- 2.2507 3.6724 1.5457 O 0 0 0 0 0 0 0 0 0 0 0 0
55
- 1.4639 -0.4659 0.4196 N 0 0 0 0 0 0 0 0 0 0 0 0
56
- 1.4523 -1.1351 -0.8816 C 0 0 1 0 0 0 0 0 0 0 0 0
57
- 0.0558 -1.7898 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
58
- -0.5482 -2.0821 0.0887 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- 2.6429 -2.1018 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
60
- 3.9612 -1.3231 -0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
61
- 5.2341 -2.1660 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- 6.3369 -1.2337 -0.4688 N 0 0 0 0 0 0 0 0 0 0 0 0
63
- 7.5906 -1.6463 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- 7.9172 -2.8309 0.2002 N 0 0 0 0 0 4 0 0 0 0 0 0
65
- 8.4785 -0.6337 -0.2150 N 0 0 0 0 0 0 0 0 0 0 0 0
66
- -1.7455 -4.4088 -2.0827 O 0 0 0 0 0 0 0 0 0 0 0 0
67
- -2.4608 -3.4270 -2.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
68
- -1.9223 -1.9916 -2.5065 C 0 0 2 0 0 0 0 0 0 0 0 0
69
- -2.0313 -1.7346 -4.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
70
- -0.4734 -1.8857 -2.2015 N 0 0 0 0 0 0 0 0 0 0 0 0
71
- -2.7130 -0.8463 -1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
72
- -3.3289 -1.1158 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- -3.3469 0.1579 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- -4.2623 0.0146 1.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- -3.8423 -3.5605 -2.2381 N 0 0 0 0 0 0 0 0 0 0 0 0
76
- -4.4587 -4.4534 -3.2418 C 0 0 1 0 0 0 0 0 0 0 0 0
77
- -4.9898 -3.5874 -4.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
78
- -4.3376 -3.4954 -5.4615 O 0 0 0 0 0 0 0 0 0 0 0 0
79
- -5.5035 -5.3931 -2.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
80
- -4.8760 -6.5961 -1.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- -4.4689 -7.6996 -2.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- -4.5076 -7.5978 -4.0885 O 0 0 0 0 0 0 0 0 0 0 0 0
83
- -4.0471 -8.8411 -2.2576 N 0 0 0 0 0 0 0 0 0 0 0 0
84
- -6.0804 -2.7707 -4.3333 N 0 0 0 0 0 0 0 0 0 0 0 0
85
- -7.2403 -2.7726 -3.4284 C 0 0 1 0 0 0 0 0 0 0 0 0
86
- -8.4340 -2.1081 -4.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
87
- -9.5163 -2.6954 -4.2248 O 0 0 0 0 0 0 0 0 0 0 0 0
88
- -6.9505 -2.1002 -2.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- -7.8392 -2.5995 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- -9.1963 -1.8964 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- -7.1282 -2.3762 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- -8.3582 -0.8582 -4.6813 N 0 0 0 0 0 0 0 0 0 0 0 0
93
- -7.2808 0.1518 -4.7494 C 0 0 1 0 0 0 0 0 0 0 0 0
94
- -7.9739 1.4718 -4.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
95
- -8.7670 2.0354 -5.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
96
- -6.8051 0.2458 -6.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
97
- -5.5805 1.1541 -6.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- -5.4333 1.4965 -7.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- -4.2974 0.4919 -5.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- -7.9263 4.5679 -3.4730 O 0 0 0 0 0 0 0 0 0 0 0 0
101
- -6.8829 4.1168 -3.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
102
- -6.8053 2.6581 -2.4277 C 0 0 2 0 0 0 0 0 0 0 0 0
103
- -5.4290 2.0443 -2.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
104
- -7.9301 1.8782 -3.0164 N 0 0 0 0 0 0 0 0 0 0 0 0
105
- -7.0647 2.8233 -0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
106
- -6.7663 1.6024 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- -5.7961 1.9791 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
108
- -5.3257 0.7904 1.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- -5.7613 4.8971 -2.8614 N 0 0 0 0 0 0 0 0 0 0 0 0
110
- -5.7276 6.3227 -3.2271 C 0 0 1 0 0 0 0 0 0 0 0 0
111
- -4.5428 6.6167 -4.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
112
- -4.0264 7.7203 -4.3128 O 0 0 0 0 0 0 0 0 0 0 0 0
113
- -5.7676 7.2453 -1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
114
- -4.7520 6.9103 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
115
- -3.4155 7.3193 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- -5.1344 6.1758 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
117
- -2.4829 6.9799 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- -4.1988 5.8298 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- -2.8720 6.2296 1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- -4.1676 5.5712 -4.9769 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- 4.6444 1.7909 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
122
- 4.6995 3.4468 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
123
- 4.2800 2.0796 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
124
- 6.0642 3.4651 0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
125
- 8.7272 2.2667 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
126
- 9.5868 4.4363 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
127
- 8.0093 5.1103 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
128
- 9.7926 3.8932 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
129
- 10.0235 5.5300 -0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
130
- 7.7064 6.1450 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
131
- 7.4580 4.5335 -2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
132
- 9.6525 6.4860 -3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
133
- 9.3049 4.8881 -3.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
134
- 7.4387 7.1874 -3.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
135
- 7.1139 5.7059 -4.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- 8.3032 6.6731 -4.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- 6.7820 1.0027 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- 8.4047 0.2189 3.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- 8.4855 2.2820 4.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- 7.5633 1.1310 5.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- 6.6281 3.5934 4.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- 5.4607 2.3235 4.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- 5.3054 4.0571 6.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- 6.9838 3.8317 6.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- 5.3026 2.7825 8.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- 6.4948 1.6137 7.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- 3.7913 1.9505 6.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- 4.2065 0.8251 7.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- 4.9227 0.7738 6.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- 6.8703 -1.3368 2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- 5.6109 -3.1449 2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- 5.9234 -2.6826 5.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- 5.1628 -4.1080 4.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- 7.6001 -4.2504 5.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- 8.0309 -3.2794 4.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- 8.2501 -5.8106 3.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- 6.4885 -5.9437 4.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- 7.8608 -4.2964 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- 7.4904 -4.6493 -0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- 7.2300 -6.2209 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- 6.5524 -7.7321 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- 4.1767 -1.3691 5.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- 1.4486 -2.0859 4.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- 0.6539 -1.1518 6.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- 2.2952 -0.7323 6.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- 3.9662 -2.5061 7.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- -0.1127 -3.5094 6.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- 4.2885 -4.7918 8.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- 0.2277 -5.7701 7.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- 1.7231 -7.1998 8.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- 2.5019 -0.6346 2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- 0.6812 1.6098 2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- 3.6708 2.2381 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- 2.7731 2.7680 3.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- 1.9610 3.3994 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- 1.0015 -0.9931 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- 1.5101 -0.3810 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- 2.6199 -2.6153 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- 2.5693 -2.8768 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- 4.0564 -0.6266 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- 3.9174 -0.7015 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- 5.4078 -2.7031 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- 5.1434 -2.8914 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- 6.3381 -0.4742 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- 8.9248 -2.8420 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- 9.4481 -0.9184 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- 8.2491 0.0893 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- -1.5635 -2.5421 -4.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- -3.0718 -1.6586 -4.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- -1.5352 -0.7967 -4.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- 0.1591 -2.1870 -2.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- -2.0651 0.0397 -1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- -3.5536 -0.5427 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- -2.8246 -1.9167 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- -4.3587 -1.4587 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- -2.3346 0.3737 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- -3.6470 1.0040 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- -4.0390 -0.8059 2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- -4.0953 -3.8995 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- -3.6640 -5.0666 -3.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- -6.1885 -5.7498 -3.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- -6.1049 -4.8598 -1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- -5.6197 -7.0154 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- -3.9992 -6.2986 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- -3.7438 -9.6069 -2.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- -3.9226 -8.9179 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- -6.2606 -2.3881 -5.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- -7.5168 -3.8207 -3.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- -5.9143 -2.2939 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- -7.0345 -1.0110 -2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- -8.0080 -3.6777 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- -9.0795 -0.8073 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- -9.8138 -2.1840 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- -9.7536 -2.1637 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- -6.1761 -2.9162 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- -7.7405 -2.7364 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- -6.9238 -1.3149 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- -9.2466 -0.5686 -5.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- -6.4751 -0.1214 -4.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- -7.6341 0.6092 -6.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- -6.5798 -0.7566 -6.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- -5.7290 2.0968 -5.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- -5.3133 0.5932 -8.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- -4.5607 2.1363 -8.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- -6.3136 2.0378 -8.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- -4.0950 -0.4390 -6.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- -3.4385 1.1548 -6.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- -4.3580 0.2569 -4.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- -5.4197 0.9652 -2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -4.6611 2.4751 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- -5.1074 2.2290 -3.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- -8.7443 2.4907 -2.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- -8.1128 3.1124 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- -6.4843 3.6766 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- -6.3632 0.7702 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- -7.7012 1.2369 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- -4.9331 2.5235 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- -6.2864 2.6788 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- -5.9155 0.5474 2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- -4.9483 4.5534 -2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- -6.6130 6.5452 -3.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- -6.7698 7.1826 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- -5.6397 8.2959 -2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- -3.0931 7.9181 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- -6.1736 5.8755 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- -1.4533 7.3182 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- -4.5115 5.2630 2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- -2.1468 5.9740 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- -4.8701 4.8630 -5.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- -3.5959 5.8478 -5.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
251
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
252
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
253
  1 2 2 0
254
  1 3 1 0
255
  4 1 1 0
@@ -350,7 +350,7 @@
350
  97 96 2 0
351
  98 97 1 0
352
  97105 1 0
353
- 98 99 1 1
354
  98100 1 0
355
  98101 1 0
356
  101102 1 0
@@ -372,7 +372,7 @@
372
  3118 1 0
373
  3119 1 0
374
  4120 1 0
375
- 5121 1 6
376
  8122 1 0
377
  8123 1 0
378
  9124 1 0
@@ -385,7 +385,7 @@
385
  12131 1 0
386
  12132 1 0
387
  13133 1 0
388
- 14134 1 6
389
  17135 1 0
390
  17136 1 0
391
  18137 1 0
@@ -411,7 +411,7 @@
411
  32157 1 0
412
  32158 1 0
413
  33159 1 0
414
- 34160 1 6
415
  37161 1 0
416
  37162 1 0
417
  39163 1 0
@@ -425,7 +425,7 @@
425
  49171 1 0
426
  50172 1 0
427
  51173 1 0
428
- 52174 1 6
429
  55175 1 0
430
  55176 1 0
431
  56177 1 0
@@ -449,7 +449,7 @@
449
  69195 1 0
450
  70196 1 0
451
  71197 1 0
452
- 72198 1 6
453
  75199 1 0
454
  75200 1 0
455
  76201 1 0
@@ -490,7 +490,7 @@
490
  103236 1 0
491
  104237 1 0
492
  105238 1 0
493
- 106239 1 6
494
  109240 1 0
495
  109241 1 0
496
  111242 1 0
 
2
  RDKit 3D
3
 
4
  248250 0 0 0 0 0 0 0 0999 V2000
5
+ -4.7206 -5.8853 4.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -5.5125 -6.6106 3.8548 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -5.1622 -4.6626 5.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -3.3513 -6.0483 4.3906 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -2.6461 -7.2505 3.9360 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ -1.2484 -7.1113 4.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -1.0176 -6.1729 5.3624 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -2.5975 -7.3799 2.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -3.9903 -7.6009 1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -4.0208 -8.2012 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -5.4734 -8.5572 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -5.5686 -8.9598 -1.4014 N 0 0 0 0 0 4 0 0 0 0 0 0
17
+ -0.2779 -8.0587 4.2890 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 1.0967 -7.8278 4.7827 C 0 0 2 0 0 0 0 0 0 0 0 0
19
+ 1.7639 -6.8985 3.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 1.5700 -7.0400 2.4940 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.8451 -9.1462 5.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 2.4800 -9.8201 3.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 3.9462 -9.3947 3.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 4.5263 -9.9715 2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 5.9518 -9.5798 2.1923 N 0 0 0 0 0 4 0 0 0 0 0 0
26
+ 2.5604 -5.9068 4.2405 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 3.0099 -4.7932 3.4095 C 0 0 2 0 0 0 0 0 0 0 0 0
28
+ 4.4933 -4.4636 3.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 5.0922 -4.9279 4.7045 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 2.1502 -3.5623 3.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 0.6379 -3.7029 3.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 0.1855 -3.9754 2.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -1.2029 -3.4968 1.8889 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.9546 -3.5442 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -1.7289 -4.3213 -0.2555 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ -3.0273 -2.7471 0.7258 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 5.0729 -3.6297 2.7979 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 6.2043 -2.7173 3.1417 C 0 0 2 0 0 0 0 0 0 0 0 0
39
+ 5.5017 -1.3321 3.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 4.2916 -1.2040 3.2245 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 7.2556 -2.6840 2.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 6.6915 -2.2505 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 6.0353 -3.1619 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 6.7720 -0.8933 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 5.3937 -2.7165 -1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 6.1312 -0.4670 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 5.4139 -1.3725 -1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 4.7883 -0.8401 -2.7253 O 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 6.3135 -0.2471 3.5580 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 5.7207 1.0633 3.9518 C 0 0 2 0 0 0 0 0 0 0 0 0
51
+ 4.7244 1.6773 2.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 5.0331 2.4657 2.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 6.8541 2.0765 4.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 7.8232 1.4758 5.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 3.4095 1.2639 3.1418 N 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 2.2342 1.7619 2.3964 C 0 0 2 0 0 0 0 0 0 0 0 0
57
+ 1.7696 0.8339 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 1.7558 -0.3938 1.3787 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 2.2045 3.2791 2.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 2.5361 4.1830 3.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 1.6729 3.9390 4.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 0.2631 4.3162 4.3393 N 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -0.3830 5.0294 5.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -1.1624 4.4306 6.1650 N 0 0 0 0 0 4 0 0 0 0 0 0
65
+ -0.1994 6.3534 5.3533 N 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -1.6462 1.4782 -2.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -0.5441 1.8101 -1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 0.1835 0.7693 -0.7223 C 0 0 2 0 0 0 0 0 0 0 0 0
69
+ -0.9576 0.1770 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
70
+ 1.1239 1.4639 0.1767 N 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 0.8307 -0.2791 -1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 0.0394 -1.5322 -2.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -1.2227 -1.4180 -2.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -0.9649 -1.1277 -4.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -0.0586 2.8890 -2.2628 N 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 1.2679 3.4510 -2.6009 C 0 0 2 0 0 0 0 0 0 0 0 0
77
+ 1.1114 4.8349 -3.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 1.7722 5.1310 -4.2530 O 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 2.0621 2.4985 -3.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 1.2592 2.0911 -4.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 1.9973 1.0454 -5.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 2.7039 0.1529 -5.1160 O 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 1.9307 1.1871 -6.9397 N 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 0.3618 5.8280 -2.7224 N 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -0.9096 5.7722 -2.0050 C 0 0 2 0 0 0 0 0 0 0 0 0
86
+ -2.0448 5.7428 -3.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -1.8142 6.0262 -4.2661 O 0 0 0 0 0 0 0 0 0 0 0 0
88
+ -1.1134 7.0570 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -0.0682 7.3381 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 1.2911 7.7749 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ 0.0778 6.1657 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -3.3365 5.4798 -2.7194 N 0 0 0 0 0 0 0 0 0 0 0 0
93
+ -3.8487 4.5004 -1.7790 C 0 0 2 0 0 0 0 0 0 0 0 0
94
+ -4.2937 3.0915 -2.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
95
+ -4.2559 2.1119 -1.5785 O 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -4.9821 5.1594 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
97
+ -5.6233 4.4158 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ -6.7183 3.4124 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ -4.6159 3.8065 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ -5.8883 5.3006 -4.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
101
+ -5.2773 4.8464 -4.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -4.6703 3.3901 -4.9441 C 0 0 2 0 0 0 0 0 0 0 0 0
103
+ -5.6177 2.6013 -5.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
104
+ -4.8283 2.8215 -3.5719 N 0 0 0 0 0 0 0 0 0 0 0 0
105
+ -3.2106 3.2774 -5.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
106
+ -2.7094 1.9097 -5.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ -2.6543 0.7573 -4.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
108
+ -1.5920 -0.2593 -5.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ -5.1643 5.5763 -6.1441 N 0 0 0 0 0 0 0 0 0 0 0 0
110
+ -6.0066 6.7575 -6.3620 C 0 0 2 0 0 0 0 0 0 0 0 0
111
+ -6.9318 6.4134 -7.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
112
+ -6.7828 5.3880 -8.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
113
+ -5.1913 8.0024 -6.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
114
+ -4.3485 8.6085 -5.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
115
+ -4.9540 9.1519 -4.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ -2.9610 8.7020 -5.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
117
+ -4.1689 9.7685 -3.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ -2.1834 9.3062 -4.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ -2.7785 9.8388 -3.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ -7.9410 7.3153 -7.8153 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ -4.3800 -3.8951 5.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
122
+ -5.4196 -4.9453 6.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
123
+ -6.0479 -4.2314 4.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
124
+ -2.8753 -5.5685 5.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
125
+ -3.1573 -8.1182 4.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
126
+ -1.9717 -8.2355 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
127
+ -2.1277 -6.5073 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
128
+ -4.5256 -6.6509 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
129
+ -4.5499 -8.2937 2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
130
+ -3.4025 -9.1019 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
131
+ -3.6146 -7.4837 -0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
132
+ -6.1401 -7.7060 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
133
+ -5.8357 -9.4041 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
134
+ -6.5315 -9.2645 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
135
+ -4.9305 -9.7240 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ -5.3953 -8.1722 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ -0.3760 -8.6319 3.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ 1.0313 -7.3042 5.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ 2.6514 -8.9743 5.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ 1.1765 -9.8837 5.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ 2.4796 -10.9156 3.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ 1.8695 -9.6485 2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ 4.5364 -9.7263 4.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ 4.0226 -8.3159 3.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ 4.4967 -11.0630 2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ 4.0096 -9.5849 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ 6.3521 -9.8920 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ 6.5437 -10.0163 2.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ 6.0736 -8.5573 2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ 2.7620 -5.8948 5.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ 2.9200 -5.0627 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ 2.3233 -3.1981 4.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ 2.4484 -2.7448 3.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ 0.2461 -4.4602 4.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ 0.1696 -2.7508 3.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ 0.7991 -3.4215 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ 0.2391 -5.0481 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ -1.6094 -3.0389 2.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ -1.0279 -5.0267 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ -2.1254 -3.9941 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ -3.9370 -3.2438 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ -3.0562 -1.8846 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ 4.4140 -3.1622 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ 6.6437 -3.0169 4.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ 8.0716 -2.0152 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ 7.7051 -3.6750 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ 5.9965 -4.2108 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ 7.3018 -0.1752 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ 4.8742 -3.4301 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ 6.1838 0.5821 -1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ 4.2215 -1.4937 -3.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ 7.2506 -0.3912 3.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ 5.2035 0.8949 4.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ 6.4677 2.9846 4.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ 7.3517 2.3358 3.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ 7.9306 2.0683 5.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ 3.3602 0.2623 3.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ 1.4295 1.5781 3.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ 2.8815 3.5248 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ 1.1999 3.5453 1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ 3.5856 4.0446 3.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ 2.4158 5.2271 3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ 2.0551 4.5156 5.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ 1.7148 2.8842 4.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ -0.3332 3.9428 3.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ -1.6155 4.9169 6.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ -1.2725 3.4244 6.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ 0.2229 6.8339 4.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ -0.6021 6.9324 6.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ -1.3904 0.9526 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ -1.7888 -0.2670 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ -0.5709 -0.6397 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ 1.6545 2.2195 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ 1.1234 0.1831 -2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ 1.7664 -0.6350 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ 0.7440 -2.2061 -2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ -0.2615 -2.0757 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ -1.6762 -2.4118 -2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ -1.9864 -0.7676 -2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ -0.2054 -1.7376 -4.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ -0.7411 3.1342 -2.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ 1.8326 3.5914 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ 2.4314 1.6420 -2.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ 2.9754 3.0160 -3.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ 1.0369 2.9485 -5.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ 0.2955 1.6386 -4.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ 2.4345 0.4125 -7.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ 2.2082 2.1129 -7.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ 0.4090 6.6280 -3.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ -0.9697 4.8862 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ -1.1501 7.9268 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ -2.1051 7.0100 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ -0.4587 8.1908 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ 1.8849 8.2521 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ 1.8737 6.9416 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ 1.1603 8.4911 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ 0.5295 5.2993 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ 0.7183 6.4500 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ -0.8898 5.8657 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ -3.9979 5.7517 -3.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ -3.0203 4.2568 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ -4.5632 6.0935 -0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ -5.7792 5.4843 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ -6.1717 5.1884 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ -7.2833 3.1051 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ -6.3227 2.5028 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ -7.4196 3.8770 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ -3.9480 3.0867 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ -5.1598 3.2779 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ -4.0192 4.6035 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ -6.6712 2.7859 -5.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ -5.4798 2.8905 -6.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ -5.4606 1.5199 -5.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ -5.0175 1.8369 -3.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ -2.5256 3.5735 -4.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ -3.0374 3.9926 -6.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ -3.2954 1.5888 -6.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ -1.6919 2.0843 -6.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ -3.6338 0.2628 -4.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ -2.4343 1.2114 -3.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ -1.2811 -0.2860 -6.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ -4.8512 5.1083 -6.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ -6.6510 6.9530 -5.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ -5.8334 8.8186 -7.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ -4.5160 7.7457 -7.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ -6.0275 9.1431 -4.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ -2.4771 8.3166 -6.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ -4.6414 10.2241 -2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ -1.1099 9.4016 -4.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ -2.1820 10.3377 -2.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
251
+ -8.5559 7.0300 -8.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
252
+ -8.4874 7.6198 -7.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
253
  1 2 2 0
254
  1 3 1 0
255
  4 1 1 0
 
350
  97 96 2 0
351
  98 97 1 0
352
  97105 1 0
353
+ 98 99 1 6
354
  98100 1 0
355
  98101 1 0
356
  101102 1 0
 
372
  3118 1 0
373
  3119 1 0
374
  4120 1 0
375
+ 5121 1 1
376
  8122 1 0
377
  8123 1 0
378
  9124 1 0
 
385
  12131 1 0
386
  12132 1 0
387
  13133 1 0
388
+ 14134 1 1
389
  17135 1 0
390
  17136 1 0
391
  18137 1 0
 
411
  32157 1 0
412
  32158 1 0
413
  33159 1 0
414
+ 34160 1 1
415
  37161 1 0
416
  37162 1 0
417
  39163 1 0
 
425
  49171 1 0
426
  50172 1 0
427
  51173 1 0
428
+ 52174 1 1
429
  55175 1 0
430
  55176 1 0
431
  56177 1 0
 
449
  69195 1 0
450
  70196 1 0
451
  71197 1 0
452
+ 72198 1 1
453
  75199 1 0
454
  75200 1 0
455
  76201 1 0
 
490
  103236 1 0
491
  104237 1 0
492
  105238 1 0
493
+ 106239 1 1
494
  109240 1 0
495
  109241 1 0
496
  111242 1 0
5zjy/5zjy_input_conf_1.sdf CHANGED
@@ -2,254 +2,254 @@
2
  RDKit 3D
3
 
4
  248250 0 0 0 0 0 0 0 0999 V2000
5
- -3.4421 -4.5229 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -2.9078 -4.9332 0.4712 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- -4.9397 -4.4475 -0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -2.7566 -4.0896 -1.6742 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- -1.2973 -4.1326 -1.7596 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- -0.6936 -3.1342 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -1.3363 -2.2321 -0.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- -0.8311 -3.8367 -3.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 0.5463 -4.4287 -3.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 0.9739 -4.1865 -4.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 2.2918 -4.9030 -5.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 2.7679 -4.6029 -6.6256 N 0 0 0 0 0 4 0 0 0 0 0 0
17
- 0.6236 -3.3718 -0.4271 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1.3128 -2.6346 0.6210 C 0 0 2 0 0 0 0 0 0 0 0 0
19
- 2.7946 -2.5686 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.2924 -3.4090 -0.5441 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- 1.1923 -3.3449 1.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -0.2103 -3.8972 2.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -0.4169 -4.4386 3.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -1.6221 -5.3776 3.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -2.8159 -4.8323 3.1074 N 0 0 0 0 0 4 0 0 0 0 0 0
26
- 3.5135 -1.5457 0.7680 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 4.9791 -1.4660 0.8131 C 0 0 2 0 0 0 0 0 0 0 0 0
28
- 5.6999 -1.2190 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 6.6076 -0.3916 -0.6263 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- 5.6129 -2.6733 1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 5.1705 -2.8753 2.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 5.9010 -1.9903 3.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 5.4801 -0.5996 3.8716 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- 6.1310 0.3485 4.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- 5.5870 1.5647 4.4028 N 0 0 0 0 0 4 0 0 0 0 0 0
36
- 7.1259 0.1221 5.3647 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 5.3993 -2.0696 -1.5824 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- 6.3786 -2.3130 -2.6529 C 0 0 1 0 0 0 0 0 0 0 0 0
39
- 5.8678 -2.0206 -4.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- 6.3999 -2.4939 -5.0858 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 7.0464 -3.7007 -2.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 6.1659 -4.8863 -2.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
43
- 6.1988 -5.4463 -4.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- 5.3315 -5.4659 -1.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- 5.3883 -6.5343 -4.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- 4.5159 -6.5529 -2.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
47
- 4.5457 -7.0689 -3.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- 3.7330 -8.1005 -3.8720 O 0 0 0 0 0 0 0 0 0 0 0 0
49
- 4.8703 -1.0650 -4.1916 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- 4.7548 -0.3302 -5.4699 C 0 0 1 0 0 0 0 0 0 0 0 0
51
- 3.8733 0.9171 -5.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
52
- 4.1708 2.0015 -5.7974 O 0 0 0 0 0 0 0 0 0 0 0 0
53
- 4.1497 -1.1436 -6.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
54
- 4.3313 -2.5666 -6.5684 O 0 0 0 0 0 0 0 0 0 0 0 0
55
- 2.6536 0.6726 -4.7241 N 0 0 0 0 0 0 0 0 0 0 0 0
56
- 1.5030 1.5791 -4.8366 C 0 0 1 0 0 0 0 0 0 0 0 0
57
- 0.5145 1.0863 -3.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
58
- 0.6940 0.0053 -3.1857 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- 0.8632 1.4630 -6.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
60
- 0.4939 2.7961 -6.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
61
- 1.6602 3.7317 -7.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- 2.7596 3.0511 -7.8761 N 0 0 0 0 0 0 0 0 0 0 0 0
63
- 2.7573 2.4321 -9.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- 1.8496 2.4383 -9.9733 N 0 0 0 0 0 4 0 0 0 0 0 0
65
- 3.8938 1.7370 -9.2842 N 0 0 0 0 0 0 0 0 0 0 0 0
66
- -3.6617 2.9117 -3.0388 O 0 0 0 0 0 0 0 0 0 0 0 0
67
- -2.6088 2.7771 -2.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
68
- -1.6903 1.5213 -2.6125 C 0 0 2 0 0 0 0 0 0 0 0 0
69
- -1.1699 1.0315 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
70
- -0.5658 1.9093 -3.5048 N 0 0 0 0 0 0 0 0 0 0 0 0
71
- -2.5181 0.4028 -3.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
72
- -3.4816 -0.4483 -2.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- -4.6194 0.3035 -1.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- -5.4863 -0.6307 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- -2.2632 3.7950 -1.5632 N 0 0 0 0 0 0 0 0 0 0 0 0
76
- -0.9717 4.4916 -1.5519 C 0 0 1 0 0 0 0 0 0 0 0 0
77
- -0.9522 5.4754 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
78
- -1.3119 6.6477 -0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
79
- -0.8045 5.2733 -2.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
80
- 0.5704 5.9239 -3.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- 0.7992 6.3836 -4.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- 0.2782 5.8507 -5.4087 O 0 0 0 0 0 0 0 0 0 0 0 0
83
- 1.7021 7.3907 -4.5783 N 0 0 0 0 0 0 0 0 0 0 0 0
84
- -0.5279 5.0609 0.8748 N 0 0 0 0 0 0 0 0 0 0 0 0
85
- -0.4884 3.7037 1.4071 C 0 0 1 0 0 0 0 0 0 0 0 0
86
- -1.5260 3.6721 2.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
87
- -2.7233 3.8663 2.3610 O 0 0 0 0 0 0 0 0 0 0 0 0
88
- 0.9322 3.2693 1.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- 1.9768 3.2158 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- 2.5813 4.5822 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- 3.1135 2.2652 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- -1.0627 3.5832 3.8644 N 0 0 0 0 0 0 0 0 0 0 0 0
93
- -0.9356 2.2507 4.4912 C 0 0 1 0 0 0 0 0 0 0 0 0
94
- -1.8829 2.1165 5.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
95
- -1.7094 2.7701 6.7402 O 0 0 0 0 0 0 0 0 0 0 0 0
96
- 0.5016 2.0837 5.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
97
- 0.8409 0.6576 5.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- 2.1899 0.6649 6.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- 0.8875 -0.3392 4.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- -5.5489 2.9265 3.7673 O 0 0 0 0 0 0 0 0 0 0 0 0
101
- -4.7985 2.6231 4.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
102
- -4.1073 1.2242 4.7900 C 0 0 2 0 0 0 0 0 0 0 0 0
103
- -5.1540 0.3022 5.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
104
- -2.9568 1.2774 5.7433 N 0 0 0 0 0 0 0 0 0 0 0 0
105
- -3.6880 0.6510 3.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
106
- -4.8149 0.0977 2.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- -4.2495 -0.4944 1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
108
- -5.3420 -0.9519 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- -4.6530 3.4189 5.8161 N 0 0 0 0 0 0 0 0 0 0 0 0
110
- -5.1382 4.7976 5.8241 C 0 0 1 0 0 0 0 0 0 0 0 0
111
- -4.0303 5.6649 5.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
112
- -2.8473 5.3265 5.1504 O 0 0 0 0 0 0 0 0 0 0 0 0
113
- -5.4039 5.2957 7.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
114
- -6.3330 4.3944 8.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
115
- -5.8522 3.6596 9.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- -7.6793 4.2624 7.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
117
- -6.7003 2.8089 9.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- -8.5260 3.4070 8.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- -8.0328 2.6751 9.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- -4.4164 6.8894 4.7303 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- -5.2403 -3.7547 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
122
- -5.3683 -4.0993 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
123
- -5.3266 -5.4426 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
124
- -3.2383 -3.4283 -2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
125
- -1.0000 -5.1437 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
126
- -1.5586 -4.2591 -3.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
127
- -0.8194 -2.7535 -3.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
128
- 0.5307 -5.5069 -3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
129
- 1.3096 -3.9889 -2.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
130
- 1.0811 -3.1098 -5.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
131
- 0.1986 -4.5551 -5.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
132
- 2.1675 -5.9875 -5.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
133
- 3.0755 -4.5799 -4.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
134
- 2.0538 -4.6483 -7.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
135
- 3.2140 -3.6575 -6.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- 3.5350 -5.2333 -6.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- 1.1253 -4.1597 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- 0.9008 -1.6202 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- 1.4934 -2.6495 2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- 1.9052 -4.1797 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- -0.9490 -3.1049 2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- -0.4076 -4.7087 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- -0.5420 -3.5951 4.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- 0.4753 -4.9845 4.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- -1.8919 -5.5407 4.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- -1.4137 -6.3447 3.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- -3.0163 -3.8550 3.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- -2.7246 -4.8741 2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- -3.6568 -5.3839 3.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- 3.0353 -0.9290 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- 5.1791 -0.5562 1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- 5.3639 -3.5899 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- 6.7070 -2.5985 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- 4.0871 -2.7588 3.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- 5.3930 -3.9173 3.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- 5.6731 -2.3416 5.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- 6.9834 -2.0799 3.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- 4.4824 -0.4771 3.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- 5.4226 1.7563 3.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- 6.1347 2.3205 4.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- 7.4411 0.9820 5.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- 4.6742 -2.7704 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- 7.1917 -1.5862 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- 7.9322 -3.7331 -3.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- 7.4273 -3.8315 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- 6.8788 -5.0512 -4.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- 5.3217 -5.0854 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- 5.4424 -6.9791 -5.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- 3.8745 -6.9838 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- 3.6556 -8.6957 -3.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- 4.7551 -0.5113 -3.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- 5.7666 0.0018 -5.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- 4.5907 -0.8022 -7.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- 3.0707 -0.9890 -6.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- 5.2906 -2.6639 -6.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- 2.4679 -0.2392 -4.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- 1.8357 2.5922 -4.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- -0.0547 0.8615 -6.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- 1.5157 0.9044 -6.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- -0.2237 3.3342 -6.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- -0.0458 2.5619 -7.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- 2.0425 4.1914 -6.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- 1.3070 4.5517 -7.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- 3.4849 2.7438 -7.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- 1.0838 3.0453 -9.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- 4.7073 2.3107 -9.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- 3.9153 1.4766 -10.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- -0.3052 1.6086 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- -1.9323 1.0978 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- -0.8320 -0.0069 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- -0.7992 2.5909 -4.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- -1.8220 -0.3107 -3.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- -3.0701 0.8311 -4.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- -2.9070 -1.0047 -1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- -3.9159 -1.2106 -3.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- -5.2481 0.7944 -2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- -4.2372 1.0944 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- -6.3399 -1.0405 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- -3.0394 4.4526 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- -0.1640 3.7651 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- -1.5759 6.0485 -2.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- -0.9828 4.6029 -3.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- 1.3608 5.2049 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- 0.6651 6.7749 -2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- 1.7928 7.7794 -5.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- 1.9101 8.0211 -3.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- -0.6294 5.8022 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- -0.8774 3.0094 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- 0.8429 2.2557 2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- 1.3167 3.9099 2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- 1.5161 2.8080 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- 3.0254 5.0413 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- 3.3706 4.4848 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- 1.8422 5.2735 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- 3.8533 2.1767 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- 3.6262 2.6170 1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- 2.7226 1.2642 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- -1.6870 4.1598 4.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- -1.1509 1.4850 3.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- 0.6534 2.7854 5.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- 1.2413 2.3747 4.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- 0.0828 0.3174 6.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- 2.9944 0.9891 5.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- 2.1664 1.3433 7.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- 2.4394 -0.3343 6.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- 1.2284 -1.3186 4.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- -0.1009 -0.4801 3.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- 1.5726 -0.0054 3.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- -4.7833 -0.7268 5.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -5.3900 0.6405 6.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- -6.1040 0.2914 4.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- -3.2954 1.3065 6.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- -2.9558 -0.1544 3.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- -3.1746 1.4281 2.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- -5.3690 -0.6903 3.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- -5.5258 0.8956 2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- -3.5977 0.2406 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- -3.6235 -1.3624 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- -6.0895 -1.6150 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- -3.8287 3.2752 6.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- -6.0438 4.8647 5.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- -5.8294 6.3077 7.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- -4.4525 5.3941 7.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- -4.8150 3.7525 9.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- -8.0850 4.8265 6.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- -6.3209 2.2477 10.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- -9.5700 3.3134 8.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- -8.6954 2.0175 10.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- -5.3855 7.0889 4.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- -3.7178 7.4266 4.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
251
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
252
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
253
  1 2 2 0
254
  1 3 1 0
255
  4 1 1 0
@@ -350,7 +350,7 @@
350
  97 96 2 0
351
  98 97 1 0
352
  97105 1 0
353
- 98 99 1 1
354
  98100 1 0
355
  98101 1 0
356
  101102 1 0
@@ -372,7 +372,7 @@
372
  3118 1 0
373
  3119 1 0
374
  4120 1 0
375
- 5121 1 1
376
  8122 1 0
377
  8123 1 0
378
  9124 1 0
@@ -385,7 +385,7 @@
385
  12131 1 0
386
  12132 1 0
387
  13133 1 0
388
- 14134 1 1
389
  17135 1 0
390
  17136 1 0
391
  18137 1 0
@@ -398,7 +398,7 @@
398
  21144 1 0
399
  21145 1 0
400
  22146 1 0
401
- 23147 1 1
402
  26148 1 0
403
  26149 1 0
404
  27150 1 0
@@ -420,12 +420,12 @@
420
  42166 1 0
421
  44167 1 0
422
  45168 1 0
423
- 46169 1 6
424
  49170 1 0
425
  49171 1 0
426
  50172 1 0
427
  51173 1 0
428
- 52174 1 1
429
  55175 1 0
430
  55176 1 0
431
  56177 1 0
@@ -449,7 +449,7 @@
449
  69195 1 0
450
  70196 1 0
451
  71197 1 0
452
- 72198 1 1
453
  75199 1 0
454
  75200 1 0
455
  76201 1 0
@@ -468,7 +468,7 @@
468
  87214 1 0
469
  87215 1 0
470
  88216 1 0
471
- 89217 1 6
472
  92218 1 0
473
  92219 1 0
474
  93220 1 0
@@ -490,7 +490,7 @@
490
  103236 1 0
491
  104237 1 0
492
  105238 1 0
493
- 106239 1 6
494
  109240 1 0
495
  109241 1 0
496
  111242 1 0
 
2
  RDKit 3D
3
 
4
  248250 0 0 0 0 0 0 0 0999 V2000
5
+ -5.1578 -1.1472 -2.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -4.1331 -1.6802 -2.5506 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -6.4667 -1.2463 -2.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -5.0956 -0.1648 -3.9535 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -4.5116 -0.4184 -5.2596 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ -3.0043 -0.7611 -5.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -2.4182 -1.3182 -6.1267 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -4.5996 0.8183 -6.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -5.9803 1.4140 -6.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -6.5671 2.3421 -5.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -7.5601 3.3804 -5.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -6.9229 4.2997 -6.9762 N 0 0 0 0 0 4 0 0 0 0 0 0
17
+ -2.3564 -0.2087 -4.0936 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -0.9571 -0.4946 -3.7687 C 0 0 2 0 0 0 0 0 0 0 0 0
19
+ -0.7587 -1.0609 -2.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.3260 -1.5229 -2.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -0.1291 0.7948 -3.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 0.3977 1.0218 -5.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 1.3515 2.2146 -5.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 2.0768 2.3428 -6.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 3.0417 3.4751 -6.6114 N 0 0 0 0 0 4 0 0 0 0 0 0
26
+ -1.7959 -0.8867 -1.4463 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -1.4282 -0.7763 -0.0178 C 0 0 2 0 0 0 0 0 0 0 0 0
28
+ -0.8091 -1.9270 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -0.3725 -1.6550 1.9808 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.5251 -0.0751 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -3.8920 -0.7410 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.0628 -2.0037 1.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -4.3315 -1.7092 3.1206 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -4.6717 -2.6792 4.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -4.6334 -4.0041 3.7694 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ -5.0329 -2.3647 5.2750 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -0.9039 -3.2284 0.4009 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -0.4077 -4.2905 1.3145 C 0 0 2 0 0 0 0 0 0 0 0 0
39
+ 0.9163 -4.9909 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 1.7707 -5.2474 1.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -1.5168 -5.3386 1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -1.1407 -6.4769 2.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -1.0770 -7.7847 1.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -0.8065 -6.2629 3.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -0.6965 -8.8560 2.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -0.4093 -7.3264 4.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -0.3646 -8.6234 4.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 0.0021 -9.7084 4.8683 O 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 0.9695 -5.5121 -0.3403 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 2.1563 -6.2960 -0.7839 C 0 0 2 0 0 0 0 0 0 0 0 0
51
+ 3.1340 -5.4132 -1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 4.3450 -5.3979 -1.3814 O 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 1.7221 -7.4649 -1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 0.9659 -7.0000 -2.7951 O 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 2.5409 -4.6785 -2.5775 N 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 3.2195 -3.5619 -3.1398 C 0 0 2 0 0 0 0 0 0 0 0 0
57
+ 3.2672 -2.3880 -2.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 3.1884 -2.5943 -0.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 2.5075 -3.2012 -4.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 3.4497 -2.7544 -5.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 2.7529 -2.8873 -6.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 3.6541 -2.6502 -8.1211 N 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 3.4474 -3.0980 -9.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 2.4132 -3.9232 -9.6333 N 0 0 0 0 0 4 0 0 0 0 0 0
65
+ 4.2679 -2.6984 -10.3819 N 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 6.1029 -0.4076 -1.7955 O 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 5.2162 -0.2802 -0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 3.7396 -0.0305 -1.3881 C 0 0 2 0 0 0 0 0 0 0 0 0
69
+ 2.5497 -0.0270 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
70
+ 3.5350 -1.0844 -2.4828 N 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 3.7077 1.3161 -2.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 3.4848 2.6252 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 3.0988 3.7409 -2.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 3.1325 5.0881 -1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 5.6968 -0.3726 0.3629 N 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 5.1929 -0.4287 1.7609 C 0 0 2 0 0 0 0 0 0 0 0 0
77
+ 4.5252 0.8827 2.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 4.3408 1.7873 1.3713 O 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 6.4255 -0.6991 2.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 7.5864 0.3710 2.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 7.1019 1.7949 2.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 6.6860 2.4788 3.5561 O 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 7.1479 2.3044 1.3630 N 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 4.1515 1.1339 3.4662 N 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 3.4295 0.2635 4.4360 C 0 0 2 0 0 0 0 0 0 0 0 0
86
+ 2.0265 0.9310 4.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 1.2995 0.7749 5.6350 O 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 4.2568 0.2477 5.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 3.8876 -0.7862 6.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 3.7137 -2.2148 6.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ 4.9965 -0.7748 7.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ 1.6486 1.7598 3.6099 N 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 0.6455 2.8490 3.6279 C 0 0 2 0 0 0 0 0 0 0 0 0
94
+ 0.6647 3.2047 2.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
95
+ 1.7062 3.3450 1.4678 O 0 0 0 0 0 0 0 0 0 0 0 0
96
+ 1.1449 4.0300 4.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
97
+ 0.0449 5.0164 4.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ -0.8722 4.4068 5.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ 0.6565 6.3128 5.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ -2.8288 5.3952 2.8497 O 0 0 0 0 0 0 0 0 0 0 0 0
101
+ -2.3482 4.3461 2.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -1.3887 4.3034 1.2124 C 0 0 2 0 0 0 0 0 0 0 0 0
103
+ -2.3299 4.0588 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
104
+ -0.5161 3.0964 1.3734 N 0 0 0 0 0 0 0 0 0 0 0 0
105
+ -0.6397 5.6615 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
106
+ -0.2920 6.1487 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ 0.6597 5.2545 -1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
108
+ 2.0688 5.7610 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ -2.7791 3.0993 2.8929 N 0 0 0 0 0 0 0 0 0 0 0 0
110
+ -3.7542 3.0087 4.0092 C 0 0 2 0 0 0 0 0 0 0 0 0
111
+ -3.8682 1.6351 4.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
112
+ -4.8239 1.2781 5.4166 O 0 0 0 0 0 0 0 0 0 0 0 0
113
+ -5.1464 3.5600 3.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
114
+ -5.9290 2.7203 2.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
115
+ -5.7692 2.9121 1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ -6.8613 1.7802 3.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
117
+ -6.5279 2.1593 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ -7.6027 1.0264 2.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ -7.4391 1.2073 0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ -2.7952 0.7606 4.5764 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ -7.3017 -1.1211 -2.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
122
+ -6.5537 -2.2473 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
123
+ -6.5176 -0.4921 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
124
+ -5.7850 0.5620 -3.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
125
+ -5.0232 -1.2760 -5.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
126
+ -3.9838 1.6295 -5.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
127
+ -4.1420 0.5641 -7.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
128
+ -6.7047 0.6257 -6.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
129
+ -5.8471 1.9945 -7.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
130
+ -5.7630 2.8595 -4.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
131
+ -7.1034 1.7441 -4.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
132
+ -7.9128 3.9963 -5.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
133
+ -8.4063 2.9107 -6.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
134
+ -7.2701 5.2597 -6.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
135
+ -7.1485 4.0279 -7.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ -5.8980 4.3454 -6.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ -2.9675 0.2486 -3.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ -0.6114 -1.2791 -4.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ -0.7320 1.6527 -3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ 0.7125 0.7409 -3.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ 0.9128 0.1194 -5.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ -0.4541 1.2060 -6.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ 0.8043 3.1341 -5.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ 2.1078 2.0847 -4.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ 1.3745 2.5720 -7.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ 2.6591 1.4454 -6.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ 2.5615 4.3812 -6.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ 3.6146 3.4703 -5.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ 3.7089 3.4460 -7.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ -2.7232 -1.2170 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ -0.5905 -0.0597 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ -2.1921 0.0767 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ -2.6668 0.9241 0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ -4.6103 -0.0073 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ -4.2277 -0.9452 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ -4.9004 -2.5798 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ -3.1765 -2.6368 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ -4.1211 -0.7770 3.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ -4.0144 -4.4404 4.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ -4.8677 -4.4687 2.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ -5.5337 -3.0757 5.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ -5.2313 -1.4014 5.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ -0.9825 -3.4228 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ -0.1818 -3.8370 2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ -1.8932 -5.7354 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ -2.3831 -4.8246 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ -1.2791 -7.9779 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ -0.8020 -5.2597 4.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ -0.6409 -9.8663 2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ -0.1167 -7.1451 5.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ 0.3410 -9.4196 5.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ 0.4405 -5.0524 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ 2.6687 -6.6867 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ 1.0856 -8.1418 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ 2.6079 -7.9997 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ 0.6006 -7.8050 -3.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ 1.6986 -5.0620 -3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ 4.2751 -3.8283 -3.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ 1.9843 -4.1042 -4.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ 1.7258 -2.4433 -4.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ 3.7805 -1.7246 -5.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ 4.3398 -3.3982 -5.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ 1.9239 -2.1705 -7.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ 2.3733 -3.9189 -7.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ 4.5594 -2.2579 -7.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ 2.2585 -4.2804 -10.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ 1.8588 -4.3120 -8.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ 4.1007 -3.0636 -11.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ 5.0765 -2.0781 -10.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ 2.3824 -0.9434 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ 2.5742 0.7337 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ 1.6201 0.1574 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ 4.2572 -1.0145 -3.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ 4.6001 1.4218 -2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ 2.8912 1.2233 -2.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ 4.3969 2.8871 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ 2.6756 2.5456 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ 3.7794 3.7769 -3.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ 2.1054 3.5360 -2.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ 4.1144 5.5473 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ 6.6931 -0.5685 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ 4.4716 -1.2472 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ 6.9034 -1.6379 2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ 6.0590 -0.9179 3.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ 7.9294 0.3273 3.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ 8.4431 0.1104 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ 6.8523 1.6888 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ 6.7685 3.2632 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ 4.0929 2.1381 3.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ 3.3200 -0.7288 3.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ 4.2172 1.2467 6.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ 5.3229 0.1133 5.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ 2.9506 -0.4812 7.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ 4.5675 -2.5266 5.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ 3.6124 -2.9182 7.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ 2.8044 -2.3103 5.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ 5.1676 0.2293 8.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ 5.9383 -1.1365 7.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ 4.7437 -1.4276 8.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ 2.3158 1.7878 2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ -0.3170 2.4388 3.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ 1.9092 4.5780 3.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ 1.6511 3.6625 5.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ -0.5496 5.2927 4.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ -1.7313 5.0632 6.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ -1.2570 3.4312 5.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ -0.3357 4.2588 6.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ 1.2940 6.7745 4.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ 1.2763 6.1231 6.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ -0.1232 7.0333 5.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ -1.7911 4.0174 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ -2.8661 3.1050 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ -3.0782 4.8578 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ -0.1761 2.8516 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ -1.2751 6.4706 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ 0.2688 5.6963 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ 0.1250 7.1647 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ -1.2254 6.2756 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ 0.3018 5.2636 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ 0.6304 4.2249 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ 2.2563 6.7384 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ -2.3130 2.2554 2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ -3.3430 3.6807 4.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ -5.0944 4.5795 3.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ -5.7394 3.6661 4.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ -5.0970 3.6881 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ -7.0368 1.6565 4.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ -6.4146 2.3288 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ -8.3388 0.3162 2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ -8.0475 0.6313 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
251
+ -2.8964 -0.0100 5.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
252
+ -1.8882 1.1793 4.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
253
  1 2 2 0
254
  1 3 1 0
255
  4 1 1 0
 
350
  97 96 2 0
351
  98 97 1 0
352
  97105 1 0
353
+ 98 99 1 6
354
  98100 1 0
355
  98101 1 0
356
  101102 1 0
 
372
  3118 1 0
373
  3119 1 0
374
  4120 1 0
375
+ 5121 1 6
376
  8122 1 0
377
  8123 1 0
378
  9124 1 0
 
385
  12131 1 0
386
  12132 1 0
387
  13133 1 0
388
+ 14134 1 6
389
  17135 1 0
390
  17136 1 0
391
  18137 1 0
 
398
  21144 1 0
399
  21145 1 0
400
  22146 1 0
401
+ 23147 1 6
402
  26148 1 0
403
  26149 1 0
404
  27150 1 0
 
420
  42166 1 0
421
  44167 1 0
422
  45168 1 0
423
+ 46169 1 1
424
  49170 1 0
425
  49171 1 0
426
  50172 1 0
427
  51173 1 0
428
+ 52174 1 6
429
  55175 1 0
430
  55176 1 0
431
  56177 1 0
 
449
  69195 1 0
450
  70196 1 0
451
  71197 1 0
452
+ 72198 1 6
453
  75199 1 0
454
  75200 1 0
455
  76201 1 0
 
468
  87214 1 0
469
  87215 1 0
470
  88216 1 0
471
+ 89217 1 1
472
  92218 1 0
473
  92219 1 0
474
  93220 1 0
 
490
  103236 1 0
491
  104237 1 0
492
  105238 1 0
493
+ 106239 1 1
494
  109240 1 0
495
  109241 1 0
496
  111242 1 0
5zjy/5zjy_input_conf_2.sdf CHANGED
@@ -2,254 +2,254 @@
2
  RDKit 3D
3
 
4
  248250 0 0 0 0 0 0 0 0999 V2000
5
- 4.2276 -0.4125 -4.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 5.1258 0.1240 -3.3675 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- 4.3901 -0.7597 -5.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 3.0353 -0.8352 -3.4742 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 2.5499 -0.4617 -2.1496 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- 1.9298 0.9674 -2.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 1.8617 1.6474 -3.2211 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- 3.5440 -0.6462 -0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 4.4824 -1.8591 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 3.7854 -3.2066 -1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 4.7658 -4.3734 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 5.6072 -4.2494 -2.5620 N 0 0 0 0 0 4 0 0 0 0 0 0
17
- 1.4400 1.4544 -0.9917 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- 0.4756 2.5742 -0.9881 C 0 0 2 0 0 0 0 0 0 0 0 0
19
- 0.9906 3.9123 -1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.2151 4.8272 -1.8367 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- -0.0490 2.8077 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -1.0753 3.9414 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.1233 3.7592 1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -3.1775 4.8720 1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -3.8103 4.9858 0.2917 N 0 0 0 0 0 4 0 0 0 0 0 0
26
- 2.3513 4.0638 -1.5857 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 2.9449 5.3363 -1.9904 C 0 0 2 0 0 0 0 0 0 0 0 0
28
- 2.7213 5.6310 -3.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 2.8666 6.7700 -3.9482 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- 4.4239 5.3462 -1.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 5.0173 6.7520 -1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 6.3992 6.7210 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 6.9202 8.0736 -0.7497 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- 8.0265 8.3172 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- 8.4604 9.5797 -0.1579 N 0 0 0 0 0 4 0 0 0 0 0 0
36
- 8.5894 7.4622 0.7686 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.4158 4.5510 -4.2968 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- 2.1386 4.7278 -5.7230 C 0 0 1 0 0 0 0 0 0 0 0 0
39
- 1.3418 3.5437 -6.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- 1.3144 3.2808 -7.5255 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 3.3782 5.0790 -6.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 4.5151 4.0900 -6.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
43
- 4.6968 3.0830 -7.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- 5.4170 4.1808 -5.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- 5.7384 2.1650 -7.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- 6.4297 3.2370 -5.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
47
- 6.5759 2.2294 -6.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- 7.5280 1.2642 -6.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
49
- 0.5191 2.8634 -5.4409 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- -0.2964 1.7217 -5.8782 C 0 0 1 0 0 0 0 0 0 0 0 0
51
- -1.4140 1.4436 -4.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
52
- -1.7895 0.3117 -4.5485 O 0 0 0 0 0 0 0 0 0 0 0 0
53
- 0.5059 0.4302 -6.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
54
- 1.6684 0.5661 -6.9070 O 0 0 0 0 0 0 0 0 0 0 0 0
55
- -2.0317 2.5810 -4.3612 N 0 0 0 0 0 0 0 0 0 0 0 0
56
- -3.3646 2.5372 -3.7623 C 0 0 1 0 0 0 0 0 0 0 0 0
57
- -3.4141 1.7946 -2.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
58
- -3.0683 2.3636 -1.3533 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- -4.4705 2.0996 -4.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
60
- -4.6479 3.0798 -5.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
61
- -5.9257 2.7590 -6.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- -6.1324 3.7330 -7.7450 N 0 0 0 0 0 0 0 0 0 0 0 0
63
- -6.6243 4.9672 -7.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- -6.9967 5.3879 -6.3445 N 0 0 0 0 0 4 0 0 0 0 0 0
65
- -6.6721 5.7163 -8.6147 N 0 0 0 0 0 0 0 0 0 0 0 0
66
- -5.4827 -1.2517 -3.2197 O 0 0 0 0 0 0 0 0 0 0 0 0
67
- -5.2032 -1.3986 -2.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
68
- -4.0507 -0.5269 -1.3711 C 0 0 2 0 0 0 0 0 0 0 0 0
69
- -4.4698 0.1503 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
70
- -3.8105 0.4814 -2.4396 N 0 0 0 0 0 0 0 0 0 0 0 0
71
- -2.7974 -1.4442 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
72
- -1.6377 -0.9073 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- -1.5851 -1.5236 1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- -1.3900 -0.4924 2.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- -5.8733 -2.3853 -1.3613 N 0 0 0 0 0 0 0 0 0 0 0 0
76
- -5.9626 -2.7134 0.0575 C 0 0 1 0 0 0 0 0 0 0 0 0
77
- -6.2827 -4.2095 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
78
- -6.8496 -4.8551 -0.6334 O 0 0 0 0 0 0 0 0 0 0 0 0
79
- -7.0195 -1.8343 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
80
- -8.4723 -2.2885 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- -9.4492 -1.1853 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- -9.1194 -0.0297 1.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
83
- -10.7586 -1.5792 0.8643 N 0 0 0 0 0 0 0 0 0 0 0 0
84
- -6.0591 -4.7956 1.4640 N 0 0 0 0 0 0 0 0 0 0 0 0
85
- -5.0347 -4.4406 2.4447 C 0 0 1 0 0 0 0 0 0 0 0 0
86
- -3.8526 -5.4270 2.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
87
- -4.0036 -6.5702 1.8699 O 0 0 0 0 0 0 0 0 0 0 0 0
88
- -5.5692 -4.5312 3.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- -6.3567 -3.2939 4.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- -5.4607 -2.0606 4.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- -7.0303 -3.5900 5.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- -2.6637 -4.9119 2.7904 N 0 0 0 0 0 0 0 0 0 0 0 0
93
- -1.5493 -5.8060 3.1564 C 0 0 1 0 0 0 0 0 0 0 0 0
94
- -1.1357 -5.3323 4.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
95
- -1.9365 -5.2975 5.5019 O 0 0 0 0 0 0 0 0 0 0 0 0
96
- -0.4634 -5.7324 2.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
97
- 0.6983 -6.7372 2.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- 0.2510 -8.1715 1.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- 1.8496 -6.3581 1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- 0.8959 -4.4924 7.1827 O 0 0 0 0 0 0 0 0 0 0 0 0
101
- 0.7223 -3.4098 6.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
102
- 0.3021 -3.3416 5.1225 C 0 0 2 0 0 0 0 0 0 0 0 0
103
- -0.9790 -2.5130 4.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
104
- 0.1149 -4.7640 4.6788 N 0 0 0 0 0 0 0 0 0 0 0 0
105
- 1.4999 -2.8118 4.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
106
- 1.6618 -1.3021 4.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- 1.0871 -0.7959 2.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
108
- -0.2887 -0.1998 2.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- 0.9403 -2.2068 7.2572 N 0 0 0 0 0 0 0 0 0 0 0 0
110
- 1.2823 -2.1414 8.6908 C 0 0 1 0 0 0 0 0 0 0 0 0
111
- -0.0323 -1.8870 9.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
112
- -0.3395 -0.7996 9.9239 O 0 0 0 0 0 0 0 0 0 0 0 0
113
- 2.2887 -1.0156 8.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
114
- 3.5742 -1.1162 8.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
115
- 3.9755 -0.0511 7.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- 4.4094 -2.2388 8.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
117
- 5.1803 -0.1029 6.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- 5.6103 -2.2897 7.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- 6.0038 -1.2197 6.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- -0.9405 -2.9106 9.4236 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- 5.3802 -1.2051 -5.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
122
- 3.6372 -1.4927 -5.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
123
- 4.2861 0.1455 -6.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
124
- 2.3089 -0.9736 -4.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
125
- 1.6995 -1.1343 -1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
126
- 2.9667 -0.7202 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
127
- 4.1531 0.2575 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
128
- 5.2305 -1.7119 -1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
129
- 5.0561 -1.8890 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
130
- 3.1507 -3.1982 -2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
131
- 3.1198 -3.3838 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
132
- 4.2221 -5.3214 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
133
- 5.4439 -4.4282 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
134
- 6.3164 -3.5088 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
135
- 6.1150 -5.1299 -2.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- 5.0513 -4.0423 -3.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- 1.2552 0.7512 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- -0.3515 2.2548 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- 0.7858 3.0169 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- -0.5097 1.8793 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- -0.5551 4.8956 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- -1.5842 4.0178 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- -1.6347 3.7275 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- -2.6336 2.7926 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- -3.9710 4.6625 2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- -2.7288 5.8506 1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- -3.1809 5.4241 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- -4.0668 4.0620 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- -4.6615 5.5696 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- 2.9208 3.2252 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- 2.3986 6.1182 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- 5.0092 4.7236 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- 4.5134 4.8865 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- 4.3622 7.4067 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- 5.0879 7.1878 -2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- 7.0901 6.1090 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- 6.3149 6.2697 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- 6.9413 8.5772 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- 7.7057 10.2515 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- 9.1257 9.8936 0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- 9.4151 7.8811 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- 2.6572 3.6233 -3.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- 1.4536 5.5861 -5.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- 3.7546 6.0701 -6.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- 3.0980 5.1774 -7.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- 4.0321 3.0035 -8.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- 5.3280 4.9892 -4.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- 5.8736 1.3807 -8.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- 7.1016 3.3143 -4.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- 7.8471 1.2980 -5.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- 0.7648 2.9332 -4.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- -0.7720 2.0045 -6.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- -0.1307 -0.3325 -6.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- 0.8291 0.0292 -5.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- 1.5997 1.4198 -7.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- -1.7787 3.4363 -4.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- -3.5731 3.5839 -3.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- -5.4161 2.0280 -4.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- -4.2718 1.1052 -5.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- -3.7813 3.0337 -6.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- -4.7059 4.1093 -5.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- -5.8421 1.7621 -7.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- -6.7835 2.7377 -6.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- -5.4686 3.6846 -8.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- -7.3218 6.3531 -6.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- -7.2359 6.5532 -8.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- -6.8960 5.1851 -9.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- -5.4116 0.6966 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- -3.7384 0.8730 0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- -4.5949 -0.5522 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- -3.9440 0.0846 -3.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- -3.0835 -2.4424 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- -2.4045 -1.6178 -2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- -0.7021 -1.1697 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- -1.6567 0.1853 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- -2.5108 -2.0624 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- -0.7957 -2.2826 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- -2.2900 0.0799 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- -6.5284 -2.8877 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- -4.9743 -2.5242 0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- -6.9221 -0.8074 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- -6.8145 -1.7882 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- -8.6435 -2.5587 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- -8.6830 -3.1578 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- -11.0407 -2.5459 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- -11.4654 -0.8960 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- -6.2760 -5.7917 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- -4.6428 -3.4479 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- -4.7377 -4.6875 4.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- -6.2043 -5.4197 3.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- -7.1483 -3.0721 3.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- -6.0490 -1.1926 4.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- -4.6715 -2.2230 5.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- -4.9794 -1.7888 3.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- -6.3126 -3.9798 6.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- -7.8216 -4.3362 5.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- -7.4872 -2.6889 6.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- -2.7845 -4.1232 3.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- -1.9230 -6.8287 3.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- -0.0583 -4.7158 2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- -0.9282 -5.8903 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- 1.0822 -6.6898 3.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- -0.5139 -8.4928 2.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- 1.0942 -8.8643 2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- -0.1585 -8.2766 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- 1.5505 -6.4312 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- 2.1881 -5.3357 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- 2.7058 -7.0227 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- -1.3639 -2.5747 3.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -1.7626 -2.8609 5.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- -0.8295 -1.4602 5.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- 0.5916 -5.3128 5.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- 2.4246 -3.1586 4.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- 1.5002 -3.3059 3.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- 1.3077 -0.7086 4.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- 2.7426 -1.1109 3.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- 1.1377 -1.5744 1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- 1.7387 0.0161 2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- -0.3848 0.5862 3.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- 0.5427 -1.3671 6.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- 1.6851 -3.1061 9.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- 2.5397 -0.9815 10.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- 1.8196 -0.0475 8.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- 3.3617 0.8422 7.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- 4.1411 -3.0708 8.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- 5.4961 0.7471 6.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- 6.2579 -3.1589 7.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- 6.9547 -1.2478 6.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- -1.7706 -2.8201 9.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- -0.6928 -3.8545 9.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
251
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
252
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
253
  1 2 2 0
254
  1 3 1 0
255
  4 1 1 0
@@ -372,7 +372,7 @@
372
  3118 1 0
373
  3119 1 0
374
  4120 1 0
375
- 5121 1 1
376
  8122 1 0
377
  8123 1 0
378
  9124 1 0
@@ -385,7 +385,7 @@
385
  12131 1 0
386
  12132 1 0
387
  13133 1 0
388
- 14134 1 6
389
  17135 1 0
390
  17136 1 0
391
  18137 1 0
@@ -398,7 +398,7 @@
398
  21144 1 0
399
  21145 1 0
400
  22146 1 0
401
- 23147 1 1
402
  26148 1 0
403
  26149 1 0
404
  27150 1 0
@@ -420,7 +420,7 @@
420
  42166 1 0
421
  44167 1 0
422
  45168 1 0
423
- 46169 1 6
424
  49170 1 0
425
  49171 1 0
426
  50172 1 0
@@ -449,7 +449,7 @@
449
  69195 1 0
450
  70196 1 0
451
  71197 1 0
452
- 72198 1 1
453
  75199 1 0
454
  75200 1 0
455
  76201 1 0
 
2
  RDKit 3D
3
 
4
  248250 0 0 0 0 0 0 0 0999 V2000
5
+ -3.4316 5.6300 -3.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -2.3020 5.4638 -2.8529 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -3.9437 6.9606 -3.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -4.3295 4.5893 -3.4328 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -3.9757 3.2364 -3.0519 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ -4.9169 2.2324 -3.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -6.1441 2.3018 -3.6731 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -3.9088 3.0254 -1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -4.9916 3.7247 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -4.6556 3.6766 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -5.4760 4.6839 1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -5.0699 4.6439 3.0236 N 0 0 0 0 0 4 0 0 0 0 0 0
17
+ -4.2653 1.2942 -4.5351 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -4.9847 0.3884 -5.4341 C 0 0 2 0 0 0 0 0 0 0 0 0
19
+ -4.0006 -0.6766 -5.9831 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -3.9376 -0.9514 -7.1800 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -5.6528 1.1564 -6.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -6.6972 0.3142 -7.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -8.1323 0.4776 -6.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -8.7803 1.7624 -7.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -10.2007 1.7860 -6.9296 N 0 0 0 0 0 4 0 0 0 0 0 0
26
+ -3.2624 -1.3703 -5.0369 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -2.4983 -2.5434 -5.4716 C 0 0 2 0 0 0 0 0 0 0 0 0
28
+ -2.6467 -3.7451 -4.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -3.4041 -3.7254 -3.5359 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -1.0506 -2.1523 -5.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -0.0659 -2.1114 -4.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 1.3273 -1.6328 -5.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 1.9537 -2.5299 -6.0812 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 3.1429 -2.2831 -6.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 3.8665 -1.2032 -6.3588 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ 3.6114 -3.1263 -7.5880 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -1.9199 -4.8435 -4.8996 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -1.9757 -6.1667 -4.2673 C 0 0 2 0 0 0 0 0 0 0 0 0
39
+ -1.0519 -6.1812 -3.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -1.4905 -6.3017 -1.8720 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -1.6418 -7.3127 -5.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -0.5803 -6.9731 -6.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 0.7514 -7.3893 -6.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -0.9096 -6.1725 -7.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 1.7501 -6.8902 -7.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 0.0897 -5.6829 -8.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 1.4127 -6.0188 -8.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 2.3962 -5.4479 -8.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 0.2979 -6.0133 -3.2717 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 1.2699 -6.0592 -2.1832 C 0 0 2 0 0 0 0 0 0 0 0 0
51
+ 1.2369 -4.7270 -1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 0.5574 -3.7518 -1.7310 O 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 2.6965 -6.3720 -2.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 3.5150 -6.7158 -1.5401 O 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 1.9920 -4.7554 -0.2470 N 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 1.9930 -3.6260 0.6622 C 0 0 2 0 0 0 0 0 0 0 0 0
57
+ 3.0470 -2.5778 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 3.8586 -2.7743 -0.6860 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 2.2150 -4.1060 2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 1.3869 -5.3315 2.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -0.1133 -5.2385 2.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -0.7922 -6.4655 2.7197 N 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -1.7921 -7.1223 2.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -2.2789 -6.7457 0.9013 N 0 0 0 0 0 4 0 0 0 0 0 0
65
+ -2.3148 -8.2009 2.6841 N 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 3.7600 0.9865 2.9965 O 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 3.2132 0.6760 1.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 3.8826 -0.2407 0.8657 C 0 0 2 0 0 0 0 0 0 0 0 0
69
+ 3.9194 0.3853 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
70
+ 2.9680 -1.4113 0.9465 N 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 5.2992 -0.7166 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 6.4115 0.2811 1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 7.0206 1.1118 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 6.4416 2.4919 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 1.9035 1.0800 1.8609 N 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 0.9226 1.4243 0.7851 C 0 0 2 0 0 0 0 0 0 0 0 0
77
+ -0.3291 2.0865 1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -1.3966 2.3237 0.9107 O 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 0.4287 0.2079 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -0.5631 0.4445 -1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -0.0558 1.3924 -2.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 0.4238 0.9960 -3.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -0.1516 2.7203 -1.9232 N 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -0.1504 2.4072 2.8116 N 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -1.2141 2.8719 3.6781 C 0 0 2 0 0 0 0 0 0 0 0 0
86
+ -1.3810 4.4103 3.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -2.5337 4.8611 3.4831 O 0 0 0 0 0 0 0 0 0 0 0 0
88
+ -1.0709 2.2951 5.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -1.7052 0.8956 5.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -1.5230 0.4640 6.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -1.1187 -0.1655 4.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -0.4029 5.3362 3.8431 N 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 0.9656 5.3625 4.4414 C 0 0 2 0 0 0 0 0 0 0 0 0
94
+ 2.0164 4.6495 3.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
95
+ 1.6463 4.1745 2.4357 O 0 0 0 0 0 0 0 0 0 0 0 0
96
+ 0.9481 5.0488 5.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
97
+ 0.1867 6.0206 6.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ 0.5474 7.4917 6.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ -1.3310 5.8573 6.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 4.4500 4.7597 7.1118 O 0 0 0 0 0 0 0 0 0 0 0 0
101
+ 4.2857 4.2370 6.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
102
+ 4.3390 5.0489 4.6847 C 0 0 2 0 0 0 0 0 0 0 0 0
103
+ 4.1014 6.5445 4.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
104
+ 3.3369 4.5179 3.7252 N 0 0 0 0 0 0 0 0 0 0 0 0
105
+ 5.7558 4.9533 4.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
106
+ 6.2920 3.5480 3.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ 7.2809 3.5211 2.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
108
+ 6.5738 3.5223 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ 4.0321 2.8902 5.8835 N 0 0 0 0 0 0 0 0 0 0 0 0
110
+ 3.9332 2.0044 7.0533 C 0 0 2 0 0 0 0 0 0 0 0 0
111
+ 3.9707 0.5607 6.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
112
+ 2.9822 -0.0237 6.0749 O 0 0 0 0 0 0 0 0 0 0 0 0
113
+ 2.6225 2.2452 7.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
114
+ 2.6654 1.7544 9.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
115
+ 2.1240 0.5144 9.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ 3.2361 2.5575 10.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
117
+ 2.1219 0.1080 10.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ 3.2348 2.1490 11.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ 2.6737 0.9255 11.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ 5.2237 0.0227 6.3973 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ -5.0097 7.0642 -3.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
122
+ -3.4173 7.7579 -3.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
123
+ -3.7696 7.0553 -4.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
124
+ -5.2590 4.7693 -3.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
125
+ -2.9628 3.0600 -3.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
126
+ -2.9436 3.4130 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
127
+ -3.9084 1.9520 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
128
+ -5.0870 4.7765 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
129
+ -5.9658 3.2503 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
130
+ -4.8175 2.6599 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
131
+ -3.5928 3.9049 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
132
+ -5.3057 5.7097 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
133
+ -6.5419 4.4628 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
134
+ -5.5792 5.3212 3.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
135
+ -5.1632 3.7155 3.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ -4.0570 4.8874 3.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ -3.2819 1.4356 -4.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ -5.7477 -0.1242 -4.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ -4.8702 1.4540 -7.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ -6.1108 2.0902 -6.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ -6.6758 0.5970 -8.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ -6.4375 -0.7519 -7.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ -8.7208 -0.3800 -7.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ -8.1447 0.4366 -5.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ -8.7662 1.8189 -8.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ -8.3097 2.6561 -6.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ -10.3067 1.7733 -5.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ -10.7265 0.9899 -7.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ -10.6726 2.6417 -7.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ -3.5810 -1.3661 -4.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ -2.9557 -2.9072 -6.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ -0.6772 -2.8706 -6.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ -1.0424 -1.1778 -6.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ -0.4536 -1.4668 -3.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ 0.0434 -3.1176 -4.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ 1.2529 -0.6307 -5.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ 1.9725 -1.6058 -4.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ 1.4724 -3.3556 -6.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ 4.7556 -1.0142 -6.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ 3.5419 -0.5206 -5.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ 4.4948 -2.9600 -8.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ 3.0934 -3.9480 -7.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ -1.1453 -4.6835 -5.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ -2.9894 -6.3258 -3.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ -1.3467 -8.2092 -4.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ -2.5582 -7.5704 -5.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ 1.0219 -8.0869 -5.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ -1.9435 -5.8973 -7.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ 2.7876 -7.1874 -6.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ -0.1678 -5.0348 -9.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ 2.3190 -5.8700 -9.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ 0.6278 -6.0178 -4.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ 0.9477 -6.8392 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ 3.1482 -5.5079 -3.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ 2.7021 -7.2124 -3.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ 4.2969 -7.1951 -1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ 2.8394 -5.3197 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ 1.0166 -3.1419 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ 2.0011 -3.2767 2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ 3.2789 -4.3470 2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ 1.7792 -6.2273 2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ 1.5511 -5.5111 3.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ -0.5512 -4.3937 2.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ -0.2945 -5.0995 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ -0.4389 -6.8824 3.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ -2.9663 -7.3045 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ -1.8606 -6.0245 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ -2.0317 -8.4827 3.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ -3.0799 -8.7138 2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ 3.1364 0.0176 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ 4.8557 0.1659 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ 3.8140 1.4702 -0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ 2.3635 -1.4190 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ 5.6964 -1.4044 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ 5.1520 -1.3411 2.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ 6.0983 0.9086 2.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ 7.2275 -0.3325 2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ 6.9676 0.5760 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ 8.0964 1.2273 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ 5.9373 2.6753 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ 1.7254 1.5418 2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ 1.4067 2.1772 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ 1.2806 -0.2808 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ -0.0108 -0.5270 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ -1.5479 0.7678 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ -0.7481 -0.5130 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ 0.0712 3.3584 -2.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ -0.8120 3.0666 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ 0.7166 2.9374 2.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ -2.1523 2.4863 3.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ -1.5485 2.9732 5.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ -0.0102 2.2351 5.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ -2.7782 0.9697 5.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ -0.4703 0.4599 7.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ -2.0630 1.1455 7.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ -1.9238 -0.5451 6.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ -0.0332 -0.1071 4.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ -1.5421 -0.0488 3.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ -1.3818 -1.1702 4.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ -0.7836 6.2743 3.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ 1.2617 6.4123 4.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ 1.9727 5.0347 6.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ 0.5804 4.0403 6.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ 0.5018 5.7600 7.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ 0.0859 8.1096 7.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ 0.1947 7.8641 5.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ 1.6248 7.6413 6.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ -1.7726 6.1736 5.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ -1.6253 4.8269 7.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ -1.7894 6.4801 7.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ 4.9344 6.9940 5.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ 3.9894 7.1032 4.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ 3.2079 6.7211 5.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ 3.7646 4.0602 2.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ 5.7379 5.5379 3.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ 6.4907 5.4467 4.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ 6.7987 3.1684 4.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ 5.4784 2.8571 3.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ 7.9188 2.6338 2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ 7.9621 4.3786 2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ 6.1435 4.4791 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ 3.9990 2.4680 4.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ 4.8046 2.1927 7.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ 1.7655 1.7994 7.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ 2.3862 3.3187 7.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ 1.6744 -0.1315 8.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ 3.6723 3.5249 9.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ 1.6866 -0.8482 11.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ 3.6734 2.7866 12.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ 2.6686 0.6131 12.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
251
+ 6.0131 0.4099 6.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
252
+ 5.2878 -0.9484 6.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
253
  1 2 2 0
254
  1 3 1 0
255
  4 1 1 0
 
372
  3118 1 0
373
  3119 1 0
374
  4120 1 0
375
+ 5121 1 6
376
  8122 1 0
377
  8123 1 0
378
  9124 1 0
 
385
  12131 1 0
386
  12132 1 0
387
  13133 1 0
388
+ 14134 1 1
389
  17135 1 0
390
  17136 1 0
391
  18137 1 0
 
398
  21144 1 0
399
  21145 1 0
400
  22146 1 0
401
+ 23147 1 6
402
  26148 1 0
403
  26149 1 0
404
  27150 1 0
 
420
  42166 1 0
421
  44167 1 0
422
  45168 1 0
423
+ 46169 1 1
424
  49170 1 0
425
  49171 1 0
426
  50172 1 0
 
449
  69195 1 0
450
  70196 1 0
451
  71197 1 0
452
+ 72198 1 6
453
  75199 1 0
454
  75200 1 0
455
  76201 1 0
5zjy/5zjy_input_conf_3.sdf CHANGED
@@ -2,254 +2,254 @@
2
  RDKit 3D
3
 
4
  248250 0 0 0 0 0 0 0 0999 V2000
5
- -7.2808 2.8907 5.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -7.7786 2.0436 4.4917 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- -7.3136 2.7781 6.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -6.6137 4.0066 4.7542 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- -6.6221 4.3162 3.3163 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- -5.6086 3.4678 2.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -5.4254 3.6575 1.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- -6.4289 5.8268 3.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -4.9845 6.3567 2.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -4.1452 6.1337 4.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -2.6824 6.5525 4.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -2.5871 8.0116 3.8088 N 0 0 0 0 0 4 0 0 0 0 0 0
17
- -4.9491 2.5035 3.2170 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- -3.8340 1.7003 2.7321 C 0 0 2 0 0 0 0 0 0 0 0 0
19
- -2.5354 2.5624 2.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -2.4704 3.6658 3.2564 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- -4.1233 0.9247 1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -5.2326 -0.1289 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -6.6405 0.4347 1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -7.6719 -0.6459 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -7.5045 -1.1692 -0.3335 N 0 0 0 0 0 4 0 0 0 0 0 0
26
- -1.4275 1.9505 2.1693 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- -0.0939 2.5394 2.2368 C 0 0 2 0 0 0 0 0 0 0 0 0
28
- 0.1530 3.3862 0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -0.6973 3.5545 0.0908 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- 0.9717 1.4415 2.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 0.7188 0.4820 3.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 1.9576 -0.3263 3.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 3.0315 0.5261 4.3978 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- 2.9689 1.1533 5.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- 4.0451 1.9290 5.7930 N 0 0 0 0 0 4 0 0 0 0 0 0
36
- 2.0117 1.0627 6.4397 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 1.4025 3.9457 0.8856 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- 1.9163 4.5403 -0.3514 C 0 0 1 0 0 0 0 0 0 0 0 0
39
- 3.4303 4.2740 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- 4.2837 5.1494 -0.2391 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 1.5390 6.0199 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 1.6211 6.5106 -1.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
43
- 0.6728 6.0913 -2.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- 2.6561 7.3566 -2.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- 0.7682 6.4839 -4.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- 2.7484 7.7582 -3.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
47
- 1.8102 7.3115 -4.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- 1.9662 7.6976 -5.8771 O 0 0 0 0 0 0 0 0 0 0 0 0
49
- 3.7292 2.9267 -0.4129 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- 5.0904 2.4056 -0.2197 C 0 0 1 0 0 0 0 0 0 0 0 0
51
- 5.4223 1.2961 -1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
52
- 6.4717 0.6664 -1.1964 O 0 0 0 0 0 0 0 0 0 0 0 0
53
- 5.2294 1.8237 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
54
- 4.8133 2.7625 2.2016 O 0 0 0 0 0 0 0 0 0 0 0 0
55
- 4.4090 1.0450 -2.1433 N 0 0 0 0 0 0 0 0 0 0 0 0
56
- 4.6151 0.1554 -3.2972 C 0 0 1 0 0 0 0 0 0 0 0 0
57
- 4.8797 -1.3296 -2.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
58
- 5.3095 -2.1416 -3.7477 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- 5.5850 0.7353 -4.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
60
- 4.9338 1.9163 -5.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
61
- 5.8968 2.6581 -5.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- 5.2190 3.7737 -6.6465 N 0 0 0 0 0 0 0 0 0 0 0 0
63
- 4.9046 4.9059 -5.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- 5.0227 5.0609 -4.6934 N 0 0 0 0 0 4 0 0 0 0 0 0
65
- 4.4256 5.8677 -6.7738 N 0 0 0 0 0 0 0 0 0 0 0 0
66
- 3.3765 -1.5416 0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
67
- 3.6459 -2.7191 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
68
- 4.1801 -3.0372 -1.1397 C 0 0 2 0 0 0 0 0 0 0 0 0
69
- 5.5125 -3.7768 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
70
- 4.3723 -1.6806 -1.7106 N 0 0 0 0 0 0 0 0 0 0 0 0
71
- 3.0522 -3.7429 -1.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
72
- 3.4811 -4.6022 -3.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- 2.8356 -4.1692 -4.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- 1.3907 -4.5642 -4.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- 3.4470 -3.6515 1.2739 N 0 0 0 0 0 0 0 0 0 0 0 0
76
- 3.5776 -5.1150 1.2805 C 0 0 1 0 0 0 0 0 0 0 0 0
77
- 2.4663 -5.7080 2.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
78
- 2.2201 -5.2578 3.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
79
- 4.9307 -5.5999 1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
80
- 5.3768 -4.9307 3.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- 6.2133 -5.8472 3.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- 6.6288 -6.9492 3.6562 O 0 0 0 0 0 0 0 0 0 0 0 0
83
- 6.5055 -5.3398 5.2291 N 0 0 0 0 0 0 0 0 0 0 0 0
84
- 1.7652 -6.8199 1.8010 N 0 0 0 0 0 0 0 0 0 0 0 0
85
- 1.4531 -7.2057 0.4225 C 0 0 1 0 0 0 0 0 0 0 0 0
86
- 0.4268 -6.1940 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
87
- 0.4262 -5.8406 -1.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
88
- 0.8560 -8.6161 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- 1.7713 -9.7374 0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- 1.0337 -11.0778 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- 3.0986 -9.8205 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- -0.5464 -5.7822 0.7622 N 0 0 0 0 0 0 0 0 0 0 0 0
93
- -1.4346 -4.6792 0.4141 C 0 0 1 0 0 0 0 0 0 0 0 0
94
- -0.7197 -3.3400 0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
95
- 0.1939 -3.2619 1.5365 O 0 0 0 0 0 0 0 0 0 0 0 0
96
- -2.7134 -4.7291 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
97
- -3.6255 -5.9577 1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- -4.1356 -6.0774 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- -4.8140 -5.8803 2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- -1.3300 0.4074 -0.3120 O 0 0 0 0 0 0 0 0 0 0 0 0
101
- -1.8963 -0.3003 -1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
102
- -1.6684 -1.8602 -1.2007 C 0 0 2 0 0 0 0 0 0 0 0 0
103
- -3.0028 -2.5666 -1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
104
- -1.1712 -2.1649 0.1741 N 0 0 0 0 0 0 0 0 0 0 0 0
105
- -0.5648 -2.1991 -2.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
106
- -0.8038 -1.7597 -3.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- 0.2851 -2.2652 -4.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
108
- 0.3181 -3.7622 -4.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- -2.7298 0.2316 -2.1047 N 0 0 0 0 0 0 0 0 0 0 0 0
110
- -3.2358 1.6106 -2.0970 C 0 0 1 0 0 0 0 0 0 0 0 0
111
- -4.7904 1.4694 -2.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
112
- -5.3720 0.3734 -2.1995 O 0 0 0 0 0 0 0 0 0 0 0 0
113
- -2.6537 2.3723 -3.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
114
- -2.9938 3.8440 -3.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
115
- -2.8828 4.7010 -2.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- -3.3831 4.3873 -4.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
117
- -3.2072 6.0541 -2.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- -3.6966 5.7480 -4.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- -3.6187 6.5761 -3.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- -5.5228 2.6060 -2.0441 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- -6.9499 1.7865 7.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
122
- -6.6719 3.5290 7.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
123
- -8.3396 2.9124 7.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
124
- -6.5468 4.7833 5.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
125
- -7.6190 4.0394 2.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
126
- -6.9862 6.4035 3.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
127
- -6.8919 6.0520 2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
128
- -5.0494 7.4347 2.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
129
- -4.4760 5.9198 2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
130
- -4.1596 5.0774 4.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
131
- -4.5881 6.6828 5.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
132
- -2.1901 6.0582 3.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
133
- -2.1138 6.3476 4.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
134
- -3.1522 8.5548 4.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
135
- -1.6086 8.3286 3.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- -2.8874 8.2501 2.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- -5.0114 2.6158 4.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- -3.6591 0.9708 3.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- -4.2966 1.6102 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- -3.2266 0.3568 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- -5.0222 -0.8468 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- -5.1627 -0.6915 2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- -6.6544 1.1773 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- -6.9307 0.9464 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- -8.6850 -0.2438 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- -7.5745 -1.5013 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- -6.6021 -1.6303 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- -8.2462 -1.8594 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- -7.5481 -0.4150 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- -1.5530 1.3306 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- -0.0428 3.2170 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- 1.0145 0.8623 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- 1.9513 1.9156 2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- 0.3570 1.0384 4.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- -0.0741 -0.2193 3.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- 2.3271 -0.8710 3.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- 1.7004 -1.0759 4.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- 3.5416 1.0318 3.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- 4.8998 1.5363 5.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- 4.1911 2.2361 6.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- 2.2276 1.6579 7.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- 2.0508 3.8826 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- 1.4871 3.9690 -1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- 2.1653 6.6384 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- 0.5094 6.1867 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- -0.1284 5.4209 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- 3.4243 7.6806 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- 0.0382 6.1128 -4.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- 3.5664 8.4035 -3.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- 1.1383 7.5046 -6.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- 2.9687 2.2579 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- 5.8036 3.2233 -0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- 6.2618 1.5220 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- 4.5970 0.9354 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- 5.4153 3.5299 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- 3.8227 1.8529 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- 3.6213 0.1157 -3.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- 6.5174 1.0581 -3.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- 5.8576 -0.0199 -5.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- 4.0764 1.5626 -5.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- 4.5227 2.6190 -4.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- 6.7842 3.0103 -5.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- 6.2467 1.9654 -6.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- 5.6523 4.0030 -7.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- 4.7420 6.0155 -4.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- 3.9278 5.4988 -7.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- 3.8637 6.5760 -6.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- 6.0969 -3.4655 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- 6.1507 -3.6035 -1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- 5.3585 -4.8581 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- 4.0695 -0.9141 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- 2.4643 -4.3656 -1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- 2.3553 -2.9685 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- 4.5655 -4.5818 -3.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- 3.2324 -5.6495 -2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- 3.3711 -4.6613 -5.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- 2.9756 -3.0911 -4.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- 1.2191 -5.6415 -4.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- 3.0102 -3.2684 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- 3.4684 -5.4753 0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- 5.7238 -5.4434 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- 4.8632 -6.6897 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- 4.5247 -4.6016 3.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- 5.9838 -4.0351 2.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- 7.0118 -5.9386 5.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- 6.0529 -4.5142 5.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- 1.1291 -7.1336 2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- 2.3599 -7.1279 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- -0.0812 -8.6315 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- 0.5854 -8.8336 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- 1.9942 -9.5433 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- 1.6420 -11.8826 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- 0.7979 -11.3370 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- 0.0942 -11.0321 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- 2.9416 -9.8631 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- 3.6547 -10.7194 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- 3.7332 -8.9587 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- -0.3073 -5.8590 1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- -1.6364 -4.7576 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- -3.3056 -3.8192 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- -2.4276 -4.6974 2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- -3.0652 -6.8701 1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- -3.3120 -6.2189 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- -4.8117 -6.9382 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- -4.7007 -5.1806 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- -5.5465 -6.6662 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- -4.4688 -5.9868 3.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- -5.3250 -4.9083 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- -3.4641 -2.2395 -2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -2.8925 -3.6417 -1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- -3.7298 -2.3776 -0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- -0.5917 -1.4095 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- 0.3762 -1.7412 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- -0.4031 -3.2790 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- -0.7995 -0.6670 -3.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- -1.7785 -2.1006 -4.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- 1.2498 -1.8485 -4.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- 0.0763 -1.8776 -5.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- -0.6479 -4.2555 -4.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- -3.1612 -0.3680 -2.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- -2.9533 2.0801 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- -1.5579 2.2877 -3.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- -2.9828 1.8626 -4.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- -2.5333 4.3289 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- -3.4434 3.7629 -5.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- -3.1206 6.7058 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- -3.9920 6.1553 -5.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- -3.8539 7.6288 -3.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- -6.5286 2.5727 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- -5.1094 3.5278 -1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
251
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
252
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
253
  1 2 2 0
254
  1 3 1 0
255
  4 1 1 0
@@ -316,7 +316,7 @@
316
  63 64 1 0
317
  71 63 1 0
318
  64 65 1 0
319
- 64 66 1 6
320
  64 67 1 0
321
  67 68 1 0
322
  68 69 1 0
@@ -385,7 +385,7 @@
385
  12131 1 0
386
  12132 1 0
387
  13133 1 0
388
- 14134 1 1
389
  17135 1 0
390
  17136 1 0
391
  18137 1 0
@@ -411,7 +411,7 @@
411
  32157 1 0
412
  32158 1 0
413
  33159 1 0
414
- 34160 1 6
415
  37161 1 0
416
  37162 1 0
417
  39163 1 0
@@ -425,7 +425,7 @@
425
  49171 1 0
426
  50172 1 0
427
  51173 1 0
428
- 52174 1 6
429
  55175 1 0
430
  55176 1 0
431
  56177 1 0
 
2
  RDKit 3D
3
 
4
  248250 0 0 0 0 0 0 0 0999 V2000
5
+ 2.3864 6.2026 -4.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 2.7839 6.1087 -5.2245 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 1.4589 7.2987 -3.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 2.7285 5.2967 -3.0835 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 3.5047 4.1089 -3.4256 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ 2.5719 3.0596 -4.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 1.3509 3.1886 -4.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 4.2789 3.6054 -2.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 5.7696 3.9697 -2.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 6.5250 3.8182 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 8.0316 4.0045 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 8.7200 4.0709 0.1192 N 0 0 0 0 0 4 0 0 0 0 0 0
17
+ 3.2052 1.9510 -4.6167 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 2.5799 1.1126 -5.6443 C 0 0 2 0 0 0 0 0 0 0 0 0
19
+ 1.4717 0.1315 -5.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 1.1639 -0.8659 -5.8063 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 3.6520 0.3120 -6.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 4.7332 1.1617 -7.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 4.6775 1.1079 -8.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.7044 2.1168 -9.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 3.7268 2.0139 -10.7357 N 0 0 0 0 0 4 0 0 0 0 0 0
26
+ 0.7674 0.5094 -4.0342 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -0.4164 -0.1827 -3.5111 C 0 0 2 0 0 0 0 0 0 0 0 0
28
+ -0.1528 -1.6187 -2.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -0.3797 -1.9335 -1.8255 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -1.6321 -0.1594 -4.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -2.5070 1.0953 -4.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -2.2870 2.1229 -5.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -3.0710 3.3509 -5.1944 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -4.3966 3.5046 -5.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -5.1896 2.5055 -5.7494 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ -4.9467 4.7045 -5.1636 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 0.2433 -2.5382 -3.9384 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 0.4065 -3.9595 -3.6367 C 0 0 2 0 0 0 0 0 0 0 0 0
39
+ 1.8743 -4.2203 -3.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 2.6476 -4.9177 -3.8900 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -0.0502 -4.8100 -4.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -0.6018 -6.1540 -4.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 0.0197 -7.3426 -4.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -1.7676 -6.2293 -3.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -0.5033 -8.5816 -4.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -2.2787 -7.4596 -3.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -1.6428 -8.6275 -3.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -2.1877 -9.8142 -3.2407 O 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 2.2599 -3.5727 -2.0851 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 3.4629 -3.9539 -1.3491 C 0 0 2 0 0 0 0 0 0 0 0 0
51
+ 3.3724 -3.2561 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 2.3623 -2.6518 0.3845 O 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 4.7662 -3.6052 -2.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 5.9030 -4.1610 -1.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 4.4834 -3.3953 0.8330 N 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 4.4928 -2.7756 2.1551 C 0 0 2 0 0 0 0 0 0 0 0 0
57
+ 4.5325 -1.2305 1.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 5.0335 -0.7014 1.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 5.6619 -3.2988 3.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 5.4300 -4.7086 3.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 5.4778 -5.8374 2.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 5.3964 -7.1536 3.1806 N 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 5.6622 -8.3317 2.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 6.0683 -8.4227 1.3268 N 0 0 0 0 0 4 0 0 0 0 0 0
65
+ 5.5118 -9.4625 3.2938 N 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 1.2089 1.2492 1.7913 O 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 1.7627 0.6128 2.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 3.3055 0.7883 3.0011 C 0 0 2 0 0 0 0 0 0 0 0 0
69
+ 3.9413 1.6921 1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
70
+ 3.9983 -0.5344 3.0583 N 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 3.4621 1.4315 4.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 3.2691 2.9499 4.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 1.8369 3.4853 4.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 1.5464 4.1221 3.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 0.9582 -0.1334 3.5339 N 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 1.0674 -1.5931 3.6306 C 0 0 2 0 0 0 0 0 0 0 0 0
77
+ 0.2524 -2.3492 2.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 0.2490 -3.5784 2.4794 O 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 0.6880 -2.1514 5.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 1.3549 -1.4867 6.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 2.8529 -1.7204 6.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 3.5426 -2.0878 5.3322 O 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 3.4266 -1.3924 7.4696 N 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -0.3181 -1.5460 1.5733 N 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -1.7929 -1.5703 1.3565 C 0 0 2 0 0 0 0 0 0 0 0 0
86
+ -2.5020 -0.9291 2.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -2.0222 -1.0294 3.7085 O 0 0 0 0 0 0 0 0 0 0 0 0
88
+ -2.3127 -2.9420 0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -3.2179 -3.8995 1.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -2.5971 -4.4432 2.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -4.6348 -3.3891 1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -3.6811 -0.2617 2.4641 N 0 0 0 0 0 0 0 0 0 0 0 0
93
+ -4.1783 0.6088 1.3858 C 0 0 2 0 0 0 0 0 0 0 0 0
94
+ -5.3448 1.4258 1.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
95
+ -6.3603 0.8694 2.4135 O 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -4.7422 -0.2197 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
97
+ -4.9569 0.5225 -1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ -5.2107 -0.5145 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ -6.1197 1.5123 -1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ -3.4395 4.6455 4.5293 O 0 0 0 0 0 0 0 0 0 0 0 0
101
+ -4.2647 3.9202 3.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -4.4166 3.8430 2.4311 C 0 0 2 0 0 0 0 0 0 0 0 0
103
+ -5.1155 5.1738 2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
104
+ -5.3932 2.7826 2.0450 N 0 0 0 0 0 0 0 0 0 0 0 0
105
+ -3.0655 3.8101 1.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
106
+ -1.8858 3.0735 2.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ -0.9963 3.9901 3.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
108
+ 0.3405 4.3101 2.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ -5.1804 3.1887 4.7220 N 0 0 0 0 0 0 0 0 0 0 0 0
110
+ -4.8271 2.8346 6.1030 C 0 0 2 0 0 0 0 0 0 0 0 0
111
+ -4.0317 1.5193 5.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
112
+ -4.0673 0.8329 4.9498 O 0 0 0 0 0 0 0 0 0 0 0 0
113
+ -6.0905 2.6487 6.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
114
+ -5.7938 2.5643 8.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
115
+ -5.3181 3.6866 9.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ -5.9630 1.3579 9.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
117
+ -4.9948 3.5991 10.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ -5.6425 1.2750 10.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ -5.1516 2.3956 11.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ -3.2759 1.1310 7.0352 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ 0.5068 7.2078 -4.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
122
+ 1.2676 7.2463 -2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
123
+ 1.9075 8.2719 -3.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
124
+ 2.0686 5.2118 -2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
125
+ 4.2127 4.3958 -4.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
126
+ 4.1795 2.5177 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
127
+ 3.8642 4.0408 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
128
+ 5.8724 5.0117 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
129
+ 6.2316 3.3379 -3.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
130
+ 6.1630 4.5888 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
131
+ 6.3273 2.8371 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
132
+ 8.4593 3.1585 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
133
+ 8.2600 4.9364 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
134
+ 8.5219 3.2506 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
135
+ 9.7449 4.1121 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ 8.4544 4.9133 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ 4.1368 1.7024 -4.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ 2.0786 1.7934 -6.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ 4.1579 -0.3461 -5.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ 3.1751 -0.3585 -7.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ 5.7073 0.7517 -6.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ 4.7235 2.2006 -6.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ 4.4275 0.0918 -8.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ 5.6869 1.3162 -9.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ 3.9939 3.1433 -9.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ 2.6734 1.9383 -8.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ 3.1269 2.7284 -11.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ 3.3987 1.0948 -11.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ 4.6736 2.1561 -11.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ 0.8507 1.4872 -3.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ -0.6722 0.3800 -2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ -2.2658 -1.0229 -4.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ -1.3246 -0.2889 -5.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ -2.3742 1.5634 -3.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ -3.5531 0.7762 -4.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ -1.2323 2.4220 -5.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ -2.5357 1.7241 -6.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ -2.5547 4.1862 -4.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ -4.8392 1.5701 -5.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ -6.1750 2.6475 -5.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ -4.4018 5.5228 -4.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ -5.9475 4.8474 -5.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ 0.5973 -2.1837 -4.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ -0.1972 -4.1883 -2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ -0.8532 -4.2984 -5.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ 0.7577 -4.9420 -5.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ 0.9190 -7.3202 -5.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ -2.2827 -5.3266 -3.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ -0.0004 -9.4959 -4.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ -3.1718 -7.5163 -2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ -1.7733 -10.5356 -3.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ 1.5125 -3.1620 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ 3.4172 -5.0328 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ 4.9175 -2.5240 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ 4.7733 -3.9984 -3.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ 6.6270 -4.1848 -2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ 5.3686 -3.4853 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ 3.5516 -3.0452 2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ 6.5946 -3.2727 2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ 5.8146 -2.6228 3.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ 4.4721 -4.7583 4.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ 6.2053 -4.9064 4.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ 6.4175 -5.7653 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ 4.6232 -5.7718 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ 5.1200 -7.1852 4.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ 6.1978 -7.5957 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ 6.2590 -9.3148 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ 5.6556 -10.3709 2.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ 5.1595 -9.4599 4.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ 3.5200 2.7005 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ 3.7593 1.3049 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ 5.0246 1.7859 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ 3.8037 -1.0811 3.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ 2.8201 0.9195 5.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ 4.4872 1.2277 4.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ 3.9704 3.5152 3.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ 3.5780 3.1572 5.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ 1.7037 4.2783 5.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ 1.1132 2.6971 4.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ 2.4045 4.5187 2.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ -0.0136 0.0863 3.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ 2.0836 -1.8754 3.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ -0.3967 -2.0972 5.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ 0.9275 -3.2253 5.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ 0.9173 -1.9028 7.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ 1.1641 -0.4069 6.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ 2.8825 -1.2658 8.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ 4.4055 -1.6194 7.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ 0.1217 -1.8116 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ -1.9077 -0.8511 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ -1.4413 -3.5308 0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ -2.8253 -2.7507 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ -3.3601 -4.7692 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ -1.6931 -5.0158 2.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ -2.3528 -3.6491 3.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ -3.2855 -5.1386 3.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ -4.6733 -2.6132 2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ -5.2638 -4.2136 2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ -5.0907 -3.0145 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ -3.9747 0.0297 3.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ -3.3586 1.2300 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ -4.0490 -1.0310 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ -5.6803 -0.7128 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ -4.0425 1.0694 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ -4.3411 -1.1697 -2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ -6.0759 -1.1446 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ -5.4059 -0.0335 -3.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ -6.3546 1.8719 -2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ -7.0252 1.0541 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ -5.8771 2.3955 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ -6.0457 5.3151 2.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ -5.3793 5.1938 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ -4.4856 6.0461 2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ -6.3263 3.0199 2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ -3.2429 3.3647 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ -2.7302 4.8315 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ -2.2607 2.2498 2.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ -1.2779 2.6065 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ -0.8693 3.5288 4.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ -1.4744 4.9577 3.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ 0.2956 4.8130 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ -5.6446 2.4324 4.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ -4.1646 3.5998 6.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ -6.6456 1.7605 6.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ -6.7661 3.5027 6.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ -5.1898 4.6391 8.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ -6.3409 0.4693 8.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ -4.6312 4.4787 11.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ -5.7750 0.3365 11.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ -4.9057 2.3269 12.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
251
+ -2.8210 0.2232 6.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
252
+ -3.4733 1.4701 7.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
253
  1 2 2 0
254
  1 3 1 0
255
  4 1 1 0
 
316
  63 64 1 0
317
  71 63 1 0
318
  64 65 1 0
319
+ 64 66 1 1
320
  64 67 1 0
321
  67 68 1 0
322
  68 69 1 0
 
385
  12131 1 0
386
  12132 1 0
387
  13133 1 0
388
+ 14134 1 6
389
  17135 1 0
390
  17136 1 0
391
  18137 1 0
 
411
  32157 1 0
412
  32158 1 0
413
  33159 1 0
414
+ 34160 1 1
415
  37161 1 0
416
  37162 1 0
417
  39163 1 0
 
425
  49171 1 0
426
  50172 1 0
427
  51173 1 0
428
+ 52174 1 1
429
  55175 1 0
430
  55176 1 0
431
  56177 1 0
5zjy/5zjy_input_conf_4.sdf CHANGED
@@ -2,254 +2,254 @@
2
  RDKit 3D
3
 
4
  248250 0 0 0 0 0 0 0 0999 V2000
5
- 6.7296 2.1988 -6.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 6.4027 3.3035 -6.2032 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- 7.9726 1.9562 -7.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 5.9398 1.0870 -6.4064 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 4.9096 1.0886 -5.3677 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- 5.0283 -0.2881 -4.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 5.2696 -1.2955 -5.3508 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- 3.4784 1.2046 -5.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 3.0641 2.5735 -6.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 3.5615 2.9425 -7.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 3.2076 1.9777 -9.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 1.7537 2.0264 -9.2966 N 0 0 0 0 0 4 0 0 0 0 0 0
17
- 4.7912 -0.3133 -3.3219 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- 4.3974 -1.5541 -2.6456 C 0 0 2 0 0 0 0 0 0 0 0 0
19
- 4.2170 -1.4110 -1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.6843 -2.3249 -0.4775 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- 5.3264 -2.7762 -2.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 4.5887 -3.8651 -3.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 5.5036 -4.9726 -4.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 6.1185 -5.8747 -3.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 5.0778 -6.6919 -2.5169 N 0 0 0 0 0 4 0 0 0 0 0 0
26
- 4.7642 -0.2965 -0.5109 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 5.1008 -0.3088 0.9192 C 0 0 2 0 0 0 0 0 0 0 0 0
28
- 4.4399 0.7626 1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 4.7459 0.8020 3.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- 6.6408 -0.2493 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 7.3139 -1.5462 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 8.8304 -1.4304 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 9.4966 -1.3258 1.7187 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- 9.9192 -0.1927 2.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- 10.2689 -0.4149 3.5953 N 0 0 0 0 0 4 0 0 0 0 0 0
36
- 10.0182 0.9865 1.8276 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 3.4835 1.6128 1.2911 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- 2.7711 2.5073 2.2332 C 0 0 1 0 0 0 0 0 0 0 0 0
39
- 1.5591 3.2723 1.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- 1.7191 4.2113 0.8464 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 3.7169 3.5860 2.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 3.1353 4.2279 4.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
43
- 3.0652 3.5044 5.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- 2.6334 5.5365 4.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.4731 4.0627 6.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- 2.0511 6.0983 5.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
47
- 1.9601 5.3528 6.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- 1.3229 5.9156 7.4086 O 0 0 0 0 0 0 0 0 0 0 0 0
49
- 0.3289 2.8727 2.0935 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- -0.9228 3.6389 1.9594 C 0 0 1 0 0 0 0 0 0 0 0 0
51
- -1.6312 3.5057 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
52
- -1.0880 3.6960 -0.4864 O 0 0 0 0 0 0 0 0 0 0 0 0
53
- -0.8594 5.1157 2.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
54
- -1.1058 5.2182 3.7769 O 0 0 0 0 0 0 0 0 0 0 0 0
55
- -2.9631 3.0965 0.6815 N 0 0 0 0 0 0 0 0 0 0 0 0
56
- -3.2961 1.8722 -0.0388 C 0 0 1 0 0 0 0 0 0 0 0 0
57
- -4.2172 1.9690 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
58
- -3.8033 2.2521 -2.3924 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- -3.7238 0.7551 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
60
- -3.7655 -0.6277 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
61
- -5.0671 -1.4121 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- -4.9631 -2.4876 -0.7228 N 0 0 0 0 0 0 0 0 0 0 0 0
63
- -4.8611 -3.7793 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- -4.5261 -4.1678 0.8529 N 0 0 0 0 0 4 0 0 0 0 0 0
65
- -5.0887 -4.6792 -1.3035 N 0 0 0 0 0 0 0 0 0 0 0 0
66
- -6.5709 -1.1723 -3.2531 O 0 0 0 0 0 0 0 0 0 0 0 0
67
- -5.8303 -0.2743 -2.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
68
- -6.4232 1.0192 -2.0890 C 0 0 2 0 0 0 0 0 0 0 0 0
69
- -6.7358 2.0935 -3.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
70
- -5.4935 1.5110 -1.0574 N 0 0 0 0 0 0 0 0 0 0 0 0
71
- -7.7574 0.5585 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
72
- -8.2798 1.3876 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- -8.2011 0.6844 1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- -7.1788 1.2501 2.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- -4.4732 -0.3143 -3.0968 N 0 0 0 0 0 0 0 0 0 0 0 0
76
- -3.8401 -1.4046 -3.8813 C 0 0 1 0 0 0 0 0 0 0 0 0
77
- -2.2983 -1.5533 -3.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
78
- -1.4692 -1.5248 -4.5255 O 0 0 0 0 0 0 0 0 0 0 0 0
79
- -4.1100 -1.2092 -5.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
80
- -3.7068 0.1758 -5.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- -3.8711 0.2785 -7.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- -3.9701 -0.6764 -8.1714 O 0 0 0 0 0 0 0 0 0 0 0 0
83
- -3.8356 1.5598 -7.9011 N 0 0 0 0 0 0 0 0 0 0 0 0
84
- -1.8944 -1.6947 -2.2966 N 0 0 0 0 0 0 0 0 0 0 0 0
85
- -0.6307 -1.0648 -1.8034 C 0 0 1 0 0 0 0 0 0 0 0 0
86
- -0.6437 -1.0004 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
87
- -0.9337 0.0446 0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0
88
- -0.5337 0.3451 -2.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- 0.5217 1.3582 -1.9967 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- 0.5178 2.5498 -2.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- 1.8984 0.7382 -1.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- -0.3014 -2.1371 0.4681 N 0 0 0 0 0 0 0 0 0 0 0 0
93
- -0.8481 -2.4552 1.8341 C 0 0 1 0 0 0 0 0 0 0 0 0
94
- -0.8482 -1.3544 2.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
95
- -0.1508 -0.3324 2.8463 O 0 0 0 0 0 0 0 0 0 0 0 0
96
- -0.1712 -3.7641 2.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
97
- 1.0383 -3.6140 3.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- 1.4698 -4.9876 3.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- 2.2272 -2.9224 2.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- -2.8409 -3.0778 6.7250 O 0 0 0 0 0 0 0 0 0 0 0 0
101
- -2.9105 -2.0424 6.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
102
- -2.9134 -2.0446 4.4977 C 0 0 2 0 0 0 0 0 0 0 0 0
103
- -3.1007 -3.5025 4.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
104
- -1.5702 -1.4731 4.1198 N 0 0 0 0 0 0 0 0 0 0 0 0
105
- -4.0478 -1.1524 3.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
106
- -5.4738 -1.3654 4.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- -6.6398 -0.8054 3.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
108
- -6.5369 0.6342 3.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- -2.8687 -0.8052 6.6872 N 0 0 0 0 0 0 0 0 0 0 0 0
110
- -3.0596 -0.7155 8.1455 C 0 0 1 0 0 0 0 0 0 0 0 0
111
- -4.4453 -0.0962 8.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
112
- -5.0890 0.4737 7.5237 O 0 0 0 0 0 0 0 0 0 0 0 0
113
- -1.9428 0.0642 8.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
114
- -1.7780 1.4837 8.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
115
- -2.4231 2.5464 9.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- -1.0049 1.7535 7.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
117
- -2.3086 3.8452 8.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- -0.9101 3.0535 6.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- -1.5566 4.0989 7.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- -4.9240 -0.1783 9.6778 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- 7.9149 1.0106 -7.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
122
- 8.8398 1.9417 -6.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
123
- 8.0782 2.7652 -8.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
124
- 6.3168 0.1733 -6.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
125
- 5.1133 1.8747 -4.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
126
- 2.7883 0.9812 -5.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
127
- 3.3016 0.4234 -6.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
128
- 1.9674 2.6093 -6.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
129
- 3.3767 3.3546 -5.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
130
- 3.1591 3.9334 -8.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
131
- 4.6421 3.0667 -7.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
132
- 3.7122 2.2656 -9.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
133
- 3.4637 0.9390 -8.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
134
- 1.5049 1.3662 -10.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
135
- 1.4821 2.9621 -9.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- 1.1773 1.7883 -8.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- 4.3839 0.5435 -2.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- 3.3896 -1.7730 -3.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- 6.2404 -2.4713 -3.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- 5.6510 -3.2142 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- 4.0842 -3.4069 -4.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- 3.7889 -4.2913 -3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- 4.9247 -5.5884 -4.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- 6.3077 -4.5112 -4.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- 6.6407 -5.3148 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- 6.8186 -6.5799 -3.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- 4.5670 -7.2728 -3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- 4.3887 -6.1225 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- 5.4958 -7.3374 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- 5.3323 0.3195 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- 4.7540 -1.2615 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- 7.0250 0.6012 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- 6.9107 -0.0677 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- 6.9087 -1.8353 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- 7.0663 -2.3552 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- 9.1870 -2.3451 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- 9.0835 -0.6056 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- 9.3078 -2.0871 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- 10.6904 0.4220 3.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- 10.8924 -1.1999 3.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- 9.7400 1.0016 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- 2.9051 1.1690 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- 2.3920 1.8607 3.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- 3.9506 4.3520 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- 4.6881 3.1712 3.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- 3.4739 2.4937 5.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- 2.6814 6.1228 3.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- 2.4091 3.4757 7.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- 1.6641 7.1115 5.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- 1.3336 5.2943 8.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- 0.2264 1.9039 2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- -1.5752 3.1342 2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- 0.0911 5.6005 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- -1.6554 5.6904 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- -0.3105 5.6207 4.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- -3.4183 3.2094 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- -2.3597 1.5364 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- -2.9791 0.7328 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- -4.6576 1.0143 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- -3.3957 -0.5259 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- -3.0526 -1.2594 0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- -5.3071 -1.8235 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- -5.8984 -0.7747 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- -5.6500 -2.3616 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- -4.5529 -5.1913 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- -5.7916 -4.3810 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- -4.2475 -4.8524 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- -7.1065 3.0109 -2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- -5.8619 2.3613 -3.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- -7.4907 1.7446 -3.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- -5.8436 1.5583 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- -8.5483 0.5490 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- -7.6846 -0.4905 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- -7.8443 2.3907 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- -9.3494 1.5515 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- -9.1714 0.8424 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- -8.0937 -0.3988 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- -7.0214 2.3277 2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- -4.0006 0.5839 -3.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- -4.2948 -2.3562 -3.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- -5.1787 -1.3565 -5.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- -3.5790 -1.9942 -5.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- -4.3257 0.9524 -5.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- -2.6620 0.4035 -5.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- -4.0917 1.6467 -8.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- -4.1347 2.3221 -7.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- -2.5907 -1.9729 -1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- 0.2172 -1.6864 -2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- -0.3527 0.2030 -3.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- -1.5072 0.8321 -2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- 0.2846 1.7310 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- -0.4659 3.0284 -2.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- 0.7694 2.2344 -3.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- 1.2480 3.3050 -2.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- 2.6739 1.5042 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- 1.9773 0.0845 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- 2.0708 0.1482 -2.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- 0.6764 -2.3976 0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- -1.8890 -2.6950 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- -0.9174 -4.3729 2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- 0.1285 -4.3733 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- 0.7448 -3.0264 4.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- 2.3056 -4.8829 4.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- 0.6449 -5.4761 4.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- 1.7913 -5.6434 2.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- 3.0576 -2.8367 3.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- 2.5792 -3.4866 1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- 1.9769 -1.9113 2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- -2.2758 -4.1316 4.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -3.1614 -3.6095 2.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- -4.0223 -3.9321 4.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- -1.3272 -0.6926 4.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- -3.7819 -0.0957 4.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- -4.0572 -1.3455 2.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- -5.5401 -0.9098 5.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- -5.6655 -2.4335 4.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- -6.7792 -1.4555 2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- -7.5516 -0.9084 4.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- -5.9158 1.2575 3.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- -3.2612 -0.0083 6.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- -3.0926 -1.7243 8.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- -0.9900 -0.4652 8.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- -2.1308 0.0776 9.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- -3.0279 2.3660 9.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- -0.4864 0.9504 6.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- -2.8110 4.6649 9.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- -0.3335 3.2514 5.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- -1.4734 5.1115 6.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- -4.5900 -0.8781 10.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- -5.8681 0.1703 9.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
251
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
252
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
253
  1 2 2 0
254
  1 3 1 0
255
  4 1 1 0
@@ -316,7 +316,7 @@
316
  63 64 1 0
317
  71 63 1 0
318
  64 65 1 0
319
- 64 66 1 1
320
  64 67 1 0
321
  67 68 1 0
322
  68 69 1 0
@@ -350,7 +350,7 @@
350
  97 96 2 0
351
  98 97 1 0
352
  97105 1 0
353
- 98 99 1 1
354
  98100 1 0
355
  98101 1 0
356
  101102 1 0
@@ -420,12 +420,12 @@
420
  42166 1 0
421
  44167 1 0
422
  45168 1 0
423
- 46169 1 1
424
  49170 1 0
425
  49171 1 0
426
  50172 1 0
427
  51173 1 0
428
- 52174 1 6
429
  55175 1 0
430
  55176 1 0
431
  56177 1 0
@@ -449,7 +449,7 @@
449
  69195 1 0
450
  70196 1 0
451
  71197 1 0
452
- 72198 1 1
453
  75199 1 0
454
  75200 1 0
455
  76201 1 0
@@ -457,7 +457,7 @@
457
  79203 1 0
458
  79204 1 0
459
  80205 1 0
460
- 81206 1 1
461
  84207 1 0
462
  84208 1 0
463
  85209 1 0
 
2
  RDKit 3D
3
 
4
  248250 0 0 0 0 0 0 0 0999 V2000
5
+ 7.5693 2.4738 1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 7.0232 2.2716 0.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 8.0851 1.3573 2.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 7.6894 3.7432 1.7214 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 7.4086 4.9292 0.9028 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ 5.9202 4.9133 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 5.5857 5.2954 -0.7073 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 8.3893 5.0623 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 8.3771 6.4584 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 8.8362 6.4880 -2.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 8.0802 5.5929 -3.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 6.6234 5.8483 -3.2791 N 0 0 0 0 0 4 0 0 0 0 0 0
17
+ 5.0131 4.5294 1.3796 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 3.6092 4.2896 1.1028 C 0 0 2 0 0 0 0 0 0 0 0 0
19
+ 2.7980 5.5806 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 2.9374 6.2829 2.3128 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 3.0172 3.2270 2.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 3.7108 1.8581 1.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 3.0316 0.8563 2.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.6876 -0.5186 2.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.7562 -1.5143 3.4398 N 0 0 0 0 0 4 0 0 0 0 0 0
26
+ 1.8661 5.8392 0.3317 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 0.7333 6.7812 0.4568 C 0 0 2 0 0 0 0 0 0 0 0 0
28
+ 0.0641 6.9863 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -0.2369 8.0931 -1.3627 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 1.0215 8.1252 1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.1628 8.9408 0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 2.2718 10.3338 1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.7630 10.2981 2.5629 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 2.0467 10.5209 3.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 0.7159 10.6857 3.6513 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ 2.6697 10.5635 4.8559 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -0.2395 5.8266 -1.5957 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -0.8271 5.8354 -2.9455 C 0 0 2 0 0 0 0 0 0 0 0 0
39
+ -1.5938 4.5270 -3.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -1.7188 3.9957 -4.2939 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 0.1901 6.1174 -4.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 1.3671 5.1597 -4.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 1.4163 4.1134 -5.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.4456 5.3268 -3.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 2.5387 3.2860 -5.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 3.5283 4.4660 -3.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 3.5995 3.4850 -4.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 4.7557 2.7673 -4.3386 O 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -2.2377 4.0328 -2.0770 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -3.1376 2.8823 -2.1885 C 0 0 2 0 0 0 0 0 0 0 0 0
51
+ -4.0064 2.8383 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -3.8536 3.6325 0.0131 O 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -2.3698 1.5829 -2.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -2.0511 1.3773 -3.7993 O 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -4.9879 1.8683 -0.9246 N 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -6.1903 1.9619 -0.0901 C 0 0 2 0 0 0 0 0 0 0 0 0
57
+ -6.2853 0.8982 1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -7.3892 0.5213 1.4214 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -7.4469 1.7668 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -7.4821 2.5028 -2.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -8.6550 2.0087 -3.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -8.5725 0.5580 -3.3491 N 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -9.4466 -0.3432 -2.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -10.4058 -0.0290 -2.0068 N 0 0 0 0 0 4 0 0 0 0 0 0
65
+ -9.3335 -1.6182 -3.2354 N 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -6.0878 -2.6252 1.7356 O 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -5.0380 -1.9838 1.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -4.9691 -0.5941 2.6005 C 0 0 2 0 0 0 0 0 0 0 0 0
69
+ -6.0903 -0.5489 3.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -5.0988 0.4992 1.6016 N 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -3.6110 -0.4064 3.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -3.3545 -1.4009 4.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -1.8857 -1.4624 4.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -0.9570 -1.8573 3.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -3.9258 -2.5528 1.2943 N 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -3.4055 -2.1906 -0.0567 C 0 0 2 0 0 0 0 0 0 0 0 0
77
+ -2.4075 -1.0234 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -2.7853 0.1365 0.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -4.5577 -1.9195 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -4.1619 -2.1545 -2.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -5.3412 -2.0288 -3.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -6.2843 -1.2480 -3.3224 O 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -5.2697 -2.8549 -4.5374 N 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -1.0667 -1.2283 0.0884 N 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -0.2216 -2.3162 -0.4464 C 0 0 2 0 0 0 0 0 0 0 0 0
86
+ 1.1633 -2.0905 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 1.3771 -1.1028 0.9706 O 0 0 0 0 0 0 0 0 0 0 0 0
88
+ -0.0916 -2.1252 -1.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 0.2065 -3.3985 -2.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 0.6776 -3.0146 -4.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -1.0051 -4.3162 -2.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ 2.2164 -2.9294 0.0660 N 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 2.1777 -4.3988 0.1647 C 0 0 2 0 0 0 0 0 0 0 0 0
94
+ 2.2706 -4.7396 1.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
95
+ 2.7410 -3.9050 2.4697 O 0 0 0 0 0 0 0 0 0 0 0 0
96
+ 3.4434 -5.0229 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
97
+ 3.8122 -4.5260 -1.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ 3.5677 -5.6152 -2.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ 5.2739 -4.0742 -1.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 1.7617 -8.1064 3.6804 O 0 0 0 0 0 0 0 0 0 0 0 0
101
+ 0.8564 -8.0365 2.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
102
+ 0.7803 -6.8407 1.8351 C 0 0 2 0 0 0 0 0 0 0 0 0
103
+ 0.8516 -7.4335 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
104
+ 1.9578 -5.9676 2.1424 N 0 0 0 0 0 0 0 0 0 0 0 0
105
+ -0.5252 -6.0388 2.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
106
+ -0.7124 -5.5941 3.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ -1.5650 -4.3297 3.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
108
+ -0.8113 -3.0852 3.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ -0.1512 -8.9577 2.7588 N 0 0 0 0 0 0 0 0 0 0 0 0
110
+ -0.0462 -10.3091 3.3295 C 0 0 2 0 0 0 0 0 0 0 0 0
111
+ -0.3777 -11.2766 2.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
112
+ -0.7847 -10.8835 1.0858 O 0 0 0 0 0 0 0 0 0 0 0 0
113
+ -0.9212 -10.4986 4.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
114
+ -2.3830 -10.1374 4.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
115
+ -3.2806 -10.9845 3.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ -2.8799 -8.9540 4.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
117
+ -4.6342 -10.6572 3.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ -4.2372 -8.6321 4.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ -5.1142 -9.4871 4.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ -0.1979 -12.6072 2.4343 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ 8.5243 1.7319 2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
122
+ 8.8482 0.8021 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
123
+ 7.2490 0.6881 2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
124
+ 8.3858 3.8455 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
125
+ 7.5122 5.7852 1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
126
+ 8.1556 4.2987 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
127
+ 9.4096 4.8437 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
128
+ 7.3883 6.9370 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
129
+ 9.0471 7.1086 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
130
+ 9.8959 6.2193 -2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
131
+ 8.7650 7.5252 -2.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
132
+ 8.3835 5.8040 -4.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
133
+ 8.2273 4.5279 -3.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
134
+ 6.2395 5.6770 -2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
135
+ 6.1191 5.2092 -3.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ 6.3865 6.8078 -3.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ 5.3607 4.4049 2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ 3.5128 3.9587 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ 3.0554 3.5854 3.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ 1.9555 3.0940 1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ 3.6692 1.4847 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ 4.7731 1.9528 2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ 3.0617 1.2426 3.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ 1.9726 0.7911 2.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ 4.6064 -0.5468 3.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ 3.9055 -0.8331 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ 3.0635 -2.4953 3.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ 2.5783 -1.4135 4.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ 1.8510 -1.4613 2.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ 1.8585 5.2362 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ -0.0066 6.2597 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ 1.2209 7.9489 2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ 0.1031 8.7297 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ 2.0177 9.0597 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ 3.1171 8.4105 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ 3.0172 10.9058 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ 1.3427 10.9022 1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ 3.7714 10.2631 2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ 0.1855 10.6322 2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ 0.1966 10.9283 4.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ 2.1708 10.7050 5.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ 3.6701 10.4699 4.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ -0.0680 4.9203 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ -1.5865 6.6336 -2.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ 0.5872 7.1388 -3.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ -0.3178 6.1085 -5.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ 0.5875 3.9466 -5.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ 2.4554 6.1619 -2.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ 2.5607 2.5005 -5.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ 4.3328 4.5655 -2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ 4.6849 2.1248 -5.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ -2.4876 4.7205 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ -3.8161 3.0876 -3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ -1.4342 1.5645 -1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ -2.9597 0.7155 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ -1.8463 2.2540 -4.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ -5.0282 1.1937 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ -6.2206 2.9509 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ -8.3449 2.0341 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ -7.5169 0.6843 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ -7.5410 3.5829 -2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ -6.5664 2.3007 -2.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ -8.6265 2.4760 -4.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ -9.6168 2.2771 -2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ -7.8884 0.2140 -4.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ -11.3278 -0.4578 -2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ -10.1768 0.5378 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ -9.9643 -2.3228 -2.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ -8.4734 -1.9377 -3.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ -7.0845 -0.7394 3.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ -6.1151 0.4236 4.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ -5.9602 -1.3148 4.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ -4.2524 0.7391 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ -2.7935 -0.4652 2.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ -3.5648 0.6093 3.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ -3.9476 -1.0988 5.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ -3.6825 -2.4071 4.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ -1.5791 -0.4867 5.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ -1.7880 -2.1663 5.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ -0.4074 -1.0276 3.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ -4.2003 -3.5297 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ -2.8498 -3.0836 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ -5.3922 -2.5953 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ -4.9298 -0.9015 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ -3.7591 -3.1624 -2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ -3.3948 -1.4421 -2.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ -4.5918 -3.5998 -4.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ -6.0110 -2.8546 -5.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ -0.5652 -0.3687 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ -0.6456 -3.2748 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ 0.6972 -1.3794 -2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ -1.0088 -1.6736 -2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ 1.0104 -3.9559 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ 0.8932 -3.9065 -4.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ 1.5880 -2.4099 -4.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ -0.0905 -2.4370 -4.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ -1.3896 -4.5836 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ -0.7392 -5.2416 -3.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ -1.8141 -3.8409 -3.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ 3.0563 -2.5678 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ 1.2409 -4.7600 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ 3.3394 -6.1214 -0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ 4.2844 -4.8160 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ 3.2035 -3.6619 -2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ 2.5264 -5.9612 -2.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ 4.2247 -6.4752 -2.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ 3.7782 -5.2311 -3.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ 5.4490 -3.2520 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ 5.9514 -4.8933 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ 5.5400 -3.7258 -2.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ 1.7784 -8.0090 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ 0.0116 -8.1196 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ 0.7974 -6.6858 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ 2.2472 -6.1230 3.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ -0.5370 -5.1677 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ -1.4055 -6.6308 1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ 0.2470 -5.4340 4.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ -1.2017 -6.4104 4.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ -2.4625 -4.4182 3.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ -1.8761 -4.2650 4.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ -0.1363 -3.1851 2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ -0.8196 -8.9114 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ 1.0032 -10.4793 3.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ -0.4932 -9.8941 5.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ -0.8566 -11.5245 4.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ -2.9333 -11.9181 3.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ -2.2219 -8.2837 5.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ -5.3137 -11.3360 3.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ -4.6232 -7.7308 5.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ -6.1771 -9.2516 4.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
251
+ -0.3358 -13.2499 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
252
+ 0.3583 -12.9480 3.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
253
  1 2 2 0
254
  1 3 1 0
255
  4 1 1 0
 
316
  63 64 1 0
317
  71 63 1 0
318
  64 65 1 0
319
+ 64 66 1 6
320
  64 67 1 0
321
  67 68 1 0
322
  68 69 1 0
 
350
  97 96 2 0
351
  98 97 1 0
352
  97105 1 0
353
+ 98 99 1 6
354
  98100 1 0
355
  98101 1 0
356
  101102 1 0
 
420
  42166 1 0
421
  44167 1 0
422
  45168 1 0
423
+ 46169 1 6
424
  49170 1 0
425
  49171 1 0
426
  50172 1 0
427
  51173 1 0
428
+ 52174 1 1
429
  55175 1 0
430
  55176 1 0
431
  56177 1 0
 
449
  69195 1 0
450
  70196 1 0
451
  71197 1 0
452
+ 72198 1 6
453
  75199 1 0
454
  75200 1 0
455
  76201 1 0
 
457
  79203 1 0
458
  79204 1 0
459
  80205 1 0
460
+ 81206 1 6
461
  84207 1 0
462
  84208 1 0
463
  85209 1 0
5zjy/5zjy_input_conf_5.sdf CHANGED
@@ -2,254 +2,254 @@
2
  RDKit 3D
3
 
4
  248250 0 0 0 0 0 0 0 0999 V2000
5
- 7.3893 5.9344 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 7.4971 6.2226 -0.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- 8.5668 5.4438 1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 6.2204 6.0360 1.5182 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 4.8901 6.3804 0.9860 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- 4.0147 5.1315 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 2.8268 5.2488 0.3806 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- 4.8524 7.3465 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 5.5615 8.6910 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 5.6468 9.4826 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 6.6409 10.6351 -1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 6.1994 11.6735 -0.3034 N 0 0 0 0 0 4 0 0 0 0 0 0
17
- 4.6652 3.9212 0.8042 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- 4.1602 2.6496 0.2659 C 0 0 2 0 0 0 0 0 0 0 0 0
19
- 4.5922 2.5457 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 4.5620 3.5150 -1.9746 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- 2.6520 2.3638 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 2.1780 2.3925 1.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 0.6537 2.4989 2.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -0.0982 1.2625 1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -1.5330 1.4092 1.8719 N 0 0 0 0 0 4 0 0 0 0 0 0
26
- 5.0126 1.2891 -1.6180 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 5.6969 1.1368 -2.9191 C 0 0 2 0 0 0 0 0 0 0 0 0
28
- 5.4300 -0.2446 -3.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 5.4595 -0.4201 -4.7719 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- 7.2102 1.3470 -2.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 8.0217 1.2778 -3.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 9.5086 1.5688 -3.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 9.7878 2.9823 -3.5766 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- 9.7393 3.8873 -4.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- 10.1237 5.1066 -4.1628 N 0 0 0 0 0 4 0 0 0 0 0 0
36
- 9.4091 3.6248 -5.7903 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 5.3453 -1.2998 -2.6689 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- 5.2573 -2.6663 -3.1938 C 0 0 1 0 0 0 0 0 0 0 0 0
39
- 3.7745 -2.9651 -3.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- 2.8682 -2.4529 -2.8088 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 5.8193 -3.6985 -2.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 7.2273 -3.3764 -1.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
43
- 7.4803 -2.9820 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- 8.2968 -3.4342 -2.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- 8.7726 -2.6275 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- 9.5888 -3.0911 -2.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
47
- 9.8157 -2.6820 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- 11.0588 -2.3280 -0.5176 O 0 0 0 0 0 0 0 0 0 0 0 0
49
- 3.5389 -3.9341 -4.4018 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- 2.2277 -4.2442 -4.9966 C 0 0 1 0 0 0 0 0 0 0 0 0
51
- 1.3196 -5.0877 -4.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
52
- 0.6168 -6.0161 -4.4634 O 0 0 0 0 0 0 0 0 0 0 0 0
53
- 2.4352 -4.9649 -6.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
54
- 3.5091 -5.9093 -6.2166 O 0 0 0 0 0 0 0 0 0 0 0 0
55
- 1.1814 -4.5940 -2.7887 N 0 0 0 0 0 0 0 0 0 0 0 0
56
- 0.6607 -5.4415 -1.7108 C 0 0 1 0 0 0 0 0 0 0 0 0
57
- -0.8858 -5.5498 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
58
- -1.5100 -6.3937 -1.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- 1.0750 -4.8460 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
60
- 0.6563 -5.6231 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
61
- 1.2143 -7.0406 1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- 0.5524 -7.9329 0.0749 N 0 0 0 0 0 0 0 0 0 0 0 0
63
- 0.9538 -9.2161 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- 2.0565 -9.6930 0.4038 N 0 0 0 0 0 4 0 0 0 0 0 0
65
- 0.0759 -9.9909 -0.7084 N 0 0 0 0 0 0 0 0 0 0 0 0
66
- -5.1243 -4.3969 -1.6397 O 0 0 0 0 0 0 0 0 0 0 0 0
67
- -3.8989 -4.3577 -1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
68
- -2.9549 -4.5234 -2.7812 C 0 0 2 0 0 0 0 0 0 0 0 0
69
- -3.3282 -5.8616 -3.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
70
- -1.5128 -4.5059 -2.4486 N 0 0 0 0 0 0 0 0 0 0 0 0
71
- -3.2928 -3.4033 -3.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
72
- -3.1304 -1.9276 -3.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- -1.6873 -1.4412 -3.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- -1.4073 0.0376 -3.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- -3.2781 -4.1659 -0.3145 N 0 0 0 0 0 0 0 0 0 0 0 0
76
- -4.0015 -4.3689 0.9393 C 0 0 1 0 0 0 0 0 0 0 0 0
77
- -3.7916 -3.1401 1.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
78
- -2.7911 -2.4115 1.8159 O 0 0 0 0 0 0 0 0 0 0 0 0
79
- -3.4980 -5.6464 1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
80
- -4.4779 -6.1954 2.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- -3.9809 -7.4759 3.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- -2.8423 -7.9088 3.1892 O 0 0 0 0 0 0 0 0 0 0 0 0
83
- -4.9105 -8.1065 4.0799 N 0 0 0 0 0 0 0 0 0 0 0 0
84
- -4.7099 -2.9174 2.8674 N 0 0 0 0 0 0 0 0 0 0 0 0
85
- -6.1606 -2.8676 2.6131 C 0 0 1 0 0 0 0 0 0 0 0 0
86
- -6.4808 -1.3913 2.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
87
- -6.6026 -0.9862 1.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
88
- -7.0397 -3.5755 3.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- -7.0134 -3.1854 5.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- -7.9994 -4.0750 5.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- -5.6406 -3.2893 5.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- -6.3658 -0.5183 3.3686 N 0 0 0 0 0 0 0 0 0 0 0 0
93
- -6.3326 0.9298 3.1550 C 0 0 1 0 0 0 0 0 0 0 0 0
94
- -4.9517 1.1833 2.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
95
- -3.8812 0.9779 3.1108 O 0 0 0 0 0 0 0 0 0 0 0 0
96
- -6.4410 1.6965 4.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
97
- -7.8867 1.8920 4.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- -8.6247 0.5839 5.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- -7.8686 2.7450 6.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- -3.3470 3.5516 1.1756 O 0 0 0 0 0 0 0 0 0 0 0 0
101
- -4.4555 3.7026 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
102
- -5.3856 2.4674 0.3269 C 0 0 2 0 0 0 0 0 0 0 0 0
103
- -6.8663 2.7730 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
104
- -4.8621 1.3549 1.1550 N 0 0 0 0 0 0 0 0 0 0 0 0
105
- -5.1999 2.0996 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
106
- -3.7517 1.7516 -1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- -3.6173 1.3374 -3.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
108
- -2.1624 1.1490 -3.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- -4.9033 4.9168 0.1749 N 0 0 0 0 0 0 0 0 0 0 0 0
110
- -4.4306 6.1911 0.7282 C 0 0 1 0 0 0 0 0 0 0 0 0
111
- -5.2877 6.5008 1.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
112
- -6.1858 5.7593 2.3756 O 0 0 0 0 0 0 0 0 0 0 0 0
113
- -4.4830 7.3241 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
114
- -5.7914 7.4402 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
115
- -6.8858 8.1210 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- -5.9289 6.8447 -2.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
117
- -8.0910 8.2054 -1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- -7.1347 6.9277 -3.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- -8.2151 7.6100 -2.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- -4.9876 7.6363 2.6687 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- 9.4174 6.1113 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
122
- 8.3581 5.4284 2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
123
- 8.8216 4.4324 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
124
- 6.2281 5.6891 2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
125
- 4.3884 6.8704 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
126
- 5.2663 6.8450 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
127
- 3.8056 7.5596 -0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
128
- 5.0130 9.2697 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
129
- 6.5722 8.5349 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
130
- 4.6491 9.8500 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
131
- 5.9624 8.8081 -2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
132
- 6.7083 11.1216 -2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
133
- 7.6366 10.3101 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
134
- 6.1773 11.3196 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
135
- 6.8456 12.4736 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- 5.2641 12.0342 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- 5.6712 4.0160 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- 4.7142 1.8816 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- 2.0670 3.0671 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- 2.4320 1.3755 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- 2.5456 1.4971 2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- 2.6191 3.2510 2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- 0.2897 3.3847 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- 0.4382 2.6643 3.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- -0.0087 1.1151 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- 0.2416 0.3623 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- -1.7718 1.4519 2.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- -2.0567 0.5799 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- -1.9783 2.2531 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- 5.2946 0.6337 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- 5.2991 1.8906 -3.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- 7.5875 0.5911 -1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- 7.3657 2.3212 -2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- 7.9450 0.2634 -4.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- 7.5924 1.9575 -4.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- 10.0760 1.2163 -4.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- 9.8820 1.0034 -2.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- 9.4670 3.3485 -2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- 10.3475 5.7356 -4.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- 10.9163 5.0390 -3.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- 9.4370 4.4704 -6.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- 4.8129 -1.1227 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- 5.8037 -2.7187 -4.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- 5.8120 -4.7006 -2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- 5.1618 -3.7674 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- 6.6816 -2.9514 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- 8.1325 -3.7477 -3.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- 8.9701 -2.3220 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- 10.3997 -3.1365 -2.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- 11.7061 -2.6590 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- 4.3159 -4.4200 -4.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- 1.6958 -3.3007 -5.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- 2.7406 -4.2420 -7.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- 1.5325 -5.4769 -6.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- 3.3411 -6.6197 -6.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- 1.8136 -3.8372 -2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- 1.0840 -6.4370 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- 0.6665 -3.8286 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- 2.1677 -4.7339 -0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- 1.0220 -5.0576 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- -0.4353 -5.6382 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- 1.0534 -7.4045 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- 2.2972 -7.0243 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- -0.4475 -7.7599 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- 2.0603 -10.6856 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- -0.2634 -9.5087 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- -0.7686 -10.1081 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- -3.2812 -6.7097 -2.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- -2.6556 -6.0765 -4.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- -4.3553 -5.8423 -3.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- -0.9023 -4.1139 -3.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- -2.7138 -3.5689 -4.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- -4.3476 -3.5171 -4.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- -3.6486 -1.7325 -2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- -3.6512 -1.3526 -4.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- -1.2296 -1.7847 -2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- -1.1271 -1.9195 -4.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- -0.3565 0.2241 -3.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- -2.2797 -4.3100 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- -5.0575 -4.4885 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- -2.5297 -5.4538 2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- -3.3203 -6.4297 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- -4.6081 -5.4800 3.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- -5.4483 -6.3837 2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- -4.6354 -9.0220 4.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- -5.8974 -7.9761 3.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- -4.3796 -2.1411 3.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- -6.3729 -3.3773 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- -8.0802 -3.4725 3.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- -6.8205 -4.6510 3.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- -7.3830 -2.1659 5.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- -7.6823 -5.1273 5.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- -9.0081 -4.0130 5.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- -8.0650 -3.7670 6.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- -5.1770 -4.2629 5.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- -5.7120 -3.1675 6.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- -4.9644 -2.5067 5.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- -6.2526 -0.8596 4.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- -7.1475 1.1795 2.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- -5.8398 1.2008 5.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- -5.9977 2.6931 4.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- -8.4485 2.4418 4.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- -8.0880 -0.0178 6.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- -9.6257 0.7875 5.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- -8.7541 -0.0142 4.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- -8.8859 2.9264 6.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- -7.4027 3.7170 6.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- -7.3105 2.2453 7.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- -7.2645 3.4936 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -7.0292 3.2002 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- -7.4741 1.8680 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- -3.9054 1.1895 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- -5.5452 2.9336 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- -5.8433 1.2401 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- -3.3992 0.9033 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- -3.0919 2.5992 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- -4.2075 0.4347 -3.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- -4.0281 2.1088 -3.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- -1.6390 2.0906 -3.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- -5.8778 4.9662 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- -3.3992 6.0687 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- -3.6823 7.1537 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- -4.2515 8.2957 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- -6.8156 8.6021 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- -5.0968 6.3135 -2.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- -8.9352 8.7399 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- -7.2321 6.4684 -4.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- -9.1543 7.6766 -3.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- -4.1935 8.2336 2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- -5.5221 7.8234 3.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
251
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
252
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
253
  1 2 2 0
254
  1 3 1 0
255
  4 1 1 0
@@ -316,7 +316,7 @@
316
  63 64 1 0
317
  71 63 1 0
318
  64 65 1 0
319
- 64 66 1 1
320
  64 67 1 0
321
  67 68 1 0
322
  68 69 1 0
@@ -350,7 +350,7 @@
350
  97 96 2 0
351
  98 97 1 0
352
  97105 1 0
353
- 98 99 1 6
354
  98100 1 0
355
  98101 1 0
356
  101102 1 0
@@ -398,7 +398,7 @@
398
  21144 1 0
399
  21145 1 0
400
  22146 1 0
401
- 23147 1 6
402
  26148 1 0
403
  26149 1 0
404
  27150 1 0
@@ -420,7 +420,7 @@
420
  42166 1 0
421
  44167 1 0
422
  45168 1 0
423
- 46169 1 6
424
  49170 1 0
425
  49171 1 0
426
  50172 1 0
@@ -449,7 +449,7 @@
449
  69195 1 0
450
  70196 1 0
451
  71197 1 0
452
- 72198 1 6
453
  75199 1 0
454
  75200 1 0
455
  76201 1 0
@@ -457,7 +457,7 @@
457
  79203 1 0
458
  79204 1 0
459
  80205 1 0
460
- 81206 1 6
461
  84207 1 0
462
  84208 1 0
463
  85209 1 0
@@ -468,7 +468,7 @@
468
  87214 1 0
469
  87215 1 0
470
  88216 1 0
471
- 89217 1 6
472
  92218 1 0
473
  92219 1 0
474
  93220 1 0
@@ -490,7 +490,7 @@
490
  103236 1 0
491
  104237 1 0
492
  105238 1 0
493
- 106239 1 1
494
  109240 1 0
495
  109241 1 0
496
  111242 1 0
 
2
  RDKit 3D
3
 
4
  248250 0 0 0 0 0 0 0 0999 V2000
5
+ 4.6984 -0.6914 2.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 4.2278 -0.5778 3.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 4.8883 -2.0325 1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 5.1465 0.3808 1.3331 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 5.1794 1.7231 1.9146 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ 5.2103 2.8325 0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 5.4225 4.0129 1.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 6.3937 1.8718 2.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 6.0675 2.4644 4.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 5.2089 1.5381 5.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 5.1243 2.0000 6.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 4.0368 1.2507 7.2299 N 0 0 0 0 0 4 0 0 0 0 0 0
17
+ 4.9435 2.4123 -0.4583 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 4.7747 3.3924 -1.5332 C 0 0 2 0 0 0 0 0 0 0 0 0
19
+ 3.2614 3.5485 -1.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 2.4247 2.7202 -1.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 5.5317 2.9641 -2.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 7.0618 3.0239 -2.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 7.7550 2.7215 -3.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 9.2692 2.9169 -3.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 9.9334 1.8047 -3.2488 N 0 0 0 0 0 4 0 0 0 0 0 0
26
+ 2.9215 4.6372 -2.6040 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 1.5228 5.0226 -2.8613 C 0 0 2 0 0 0 0 0 0 0 0 0
28
+ 0.9016 4.1122 -3.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 0.5064 4.5576 -5.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 1.4847 6.4987 -3.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 0.0762 7.1182 -3.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -0.2411 7.8775 -4.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -1.4477 8.7034 -4.4374 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -2.0843 9.3305 -5.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -1.6888 9.2096 -6.7144 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ -3.1442 10.0990 -5.1753 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 0.7647 2.7814 -3.6198 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 0.3588 1.7719 -4.6091 C 0 0 2 0 0 0 0 0 0 0 0 0
39
+ -0.6489 0.7045 -4.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -0.9432 -0.2953 -4.7678 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 1.5728 1.1383 -5.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 2.6347 0.4144 -4.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 3.8582 0.1262 -5.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.4582 -0.0399 -3.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 4.8733 -0.5634 -4.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 3.4768 -0.7273 -2.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 4.6732 -0.9878 -3.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 5.6803 -1.6587 -2.5539 O 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -1.2726 1.0379 -2.9263 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -2.1323 0.0903 -2.2147 C 0 0 2 0 0 0 0 0 0 0 0 0
51
+ -3.4453 -0.1981 -2.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -3.9887 0.6246 -3.6914 O 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -2.5204 0.6518 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -1.3503 0.7736 -0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -3.9810 -1.4428 -2.6967 N 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -5.3877 -1.7466 -2.9577 C 0 0 2 0 0 0 0 0 0 0 0 0
57
+ -6.0295 -1.9905 -1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -6.6871 -1.1274 -0.9990 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -5.5524 -2.9469 -3.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -5.4140 -2.6125 -5.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -4.0148 -2.1591 -5.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -3.8670 -2.1761 -7.2607 N 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -2.8112 -1.6527 -7.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -1.7783 -1.1028 -7.2697 N 0 0 0 0 0 4 0 0 0 0 0 0
65
+ -2.7937 -1.6769 -9.2473 N 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -5.9470 -5.8851 -0.8613 O 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -5.7561 -5.2203 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -6.3442 -3.7707 0.2264 C 0 0 2 0 0 0 0 0 0 0 0 0
69
+ -7.8615 -3.8885 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -5.6856 -3.1944 -0.9850 N 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -5.9944 -2.9426 1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -6.8658 -3.2576 2.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -6.4767 -2.4318 3.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -5.3523 -3.0539 4.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -4.8988 -5.6238 1.1544 N 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -3.9685 -6.7604 1.0386 C 0 0 2 0 0 0 0 0 0 0 0 0
77
+ -2.8005 -6.3412 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -2.9790 -5.8960 -1.0282 O 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -4.6207 -8.0859 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -3.6817 -9.2848 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -2.9574 -9.7100 1.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -2.7813 -8.9974 2.6617 O 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -2.4147 -10.9613 1.6219 N 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -1.4987 -6.4291 0.5401 N 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -1.0218 -6.2502 1.9212 C 0 0 2 0 0 0 0 0 0 0 0 0
86
+ -0.9924 -4.7388 2.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -1.1024 -4.3150 3.3930 O 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 0.3560 -6.9053 2.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 0.8901 -6.9149 3.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 2.3258 -7.4487 3.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ 0.0190 -7.7510 4.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -0.7351 -3.8449 1.2218 N 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 0.6582 -3.4444 0.9856 C 0 0 2 0 0 0 0 0 0 0 0 0
94
+ 0.8592 -1.8997 1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
95
+ 1.8863 -1.3458 0.6618 O 0 0 0 0 0 0 0 0 0 0 0 0
96
+ 1.2385 -4.0072 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
97
+ 0.7318 -3.3865 -1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ 1.5753 -3.9255 -2.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ -0.7392 -3.6676 -1.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 0.9620 1.3239 1.5911 O 0 0 0 0 0 0 0 0 0 0 0 0
101
+ 0.6654 0.8904 2.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -0.0154 -0.5111 2.9272 C 0 0 2 0 0 0 0 0 0 0 0 0
103
+ 0.8474 -1.3395 3.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
104
+ -0.1961 -1.1927 1.6062 N 0 0 0 0 0 0 0 0 0 0 0 0
105
+ -1.4266 -0.2359 3.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
106
+ -2.2399 -1.4977 3.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ -3.5591 -1.2251 4.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
108
+ -4.1476 -2.5346 4.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ 0.8665 1.6620 3.8301 N 0 0 0 0 0 0 0 0 0 0 0 0
110
+ 1.3963 3.0316 3.7469 C 0 0 2 0 0 0 0 0 0 0 0 0
111
+ 1.9329 3.3926 5.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
112
+ 2.0732 2.5499 6.0508 O 0 0 0 0 0 0 0 0 0 0 0 0
113
+ 0.3177 4.0036 3.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
114
+ 0.8647 5.2740 2.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
115
+ 0.4813 6.5269 3.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ 1.7546 5.2225 1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
117
+ 1.0137 7.6995 2.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ 2.2881 6.3957 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ 1.9198 7.6347 1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ 2.3635 4.6645 5.3662 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ 3.9916 -2.6423 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
122
+ 5.7420 -2.5339 1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
123
+ 5.0757 -1.9328 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
124
+ 5.7075 0.1970 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
125
+ 4.2396 1.8608 2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
126
+ 6.8836 0.9016 3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
127
+ 7.1569 2.5073 2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
128
+ 7.0161 2.6571 4.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
129
+ 5.5668 3.4324 4.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
130
+ 4.2025 1.4836 4.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
131
+ 5.6255 0.5245 5.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
132
+ 6.0469 1.7910 7.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
133
+ 4.8735 3.0609 6.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
134
+ 3.1202 1.5490 6.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
135
+ 3.9926 1.4475 8.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ 4.1121 0.2325 7.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ 4.3298 1.5996 -0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ 5.1417 4.3742 -1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ 5.2314 3.6057 -3.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ 5.2393 1.9464 -3.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ 7.3890 2.3084 -1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ 7.3491 4.0257 -2.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ 7.3451 3.3975 -4.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ 7.5093 1.7023 -4.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ 9.5604 3.8459 -3.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ 9.6714 2.9143 -4.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ 9.6844 1.7597 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ 10.9577 1.9064 -3.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ 9.7152 0.8917 -3.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ 3.6316 5.3401 -2.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ 0.9509 4.8846 -1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ 1.9388 6.5847 -4.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ 2.1189 7.0946 -2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ 0.0146 7.8167 -2.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ -0.7005 6.3630 -3.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ 0.5831 8.5516 -4.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ -0.4029 7.1541 -5.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ -1.8359 8.8386 -3.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ -2.1767 9.6856 -7.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ -0.9052 8.6338 -6.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ -3.4817 10.2452 -4.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ -3.6401 10.5903 -5.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ 1.2622 2.4705 -2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ -0.2147 2.3018 -5.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ 1.2106 0.4336 -6.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ 2.0819 1.9487 -5.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ 4.0235 0.4352 -6.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ 1.5359 0.1293 -2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ 5.8065 -0.7871 -4.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ 3.3071 -1.0590 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ 5.2609 -2.3816 -2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ -0.8051 1.7334 -2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ -1.5550 -0.8333 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ -3.2258 0.0035 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ -2.9772 1.6455 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ -1.5064 1.5127 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ -3.5337 -2.0350 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ -5.9042 -0.8766 -3.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ -6.5527 -3.3825 -3.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ -4.8329 -3.7384 -3.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ -5.6800 -3.5098 -5.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ -6.1476 -1.8453 -5.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ -3.8495 -1.1333 -5.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ -3.2597 -2.8272 -5.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ -4.6121 -2.5656 -7.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ -1.7459 -1.0164 -6.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ -0.9825 -0.7262 -7.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ -2.0212 -1.2921 -9.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ -3.5500 -2.0902 -9.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ -8.3247 -4.5517 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ -8.0843 -4.3047 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ -8.3562 -2.9147 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ -5.3411 -3.9205 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ -4.9297 -3.0483 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ -6.1282 -1.8739 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ -6.8448 -4.3307 2.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ -7.9086 -3.0051 2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ -6.2562 -1.4003 3.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ -7.3420 -2.3811 4.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ -5.5837 -4.0293 5.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ -4.8298 -5.0836 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ -3.6154 -6.8866 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ -5.4177 -8.3404 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ -5.1083 -7.9563 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ -4.2800 -10.1355 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ -2.9308 -9.0815 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ -1.9917 -11.3194 2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ -2.7036 -11.6449 0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ -0.8773 -6.0822 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ -1.7414 -6.7010 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ 1.0907 -6.4008 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ 0.3056 -7.9410 1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ 0.9218 -5.8888 3.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ 2.7317 -7.4307 4.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ 2.9793 -6.8320 2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ 2.3748 -8.4785 3.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ 0.4567 -7.7852 5.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ -0.9853 -7.3292 4.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ -0.0772 -8.7809 4.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ -1.1995 -2.9866 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ 1.2560 -3.8397 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ 1.0875 -5.0907 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ 2.3273 -3.8575 -0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ 0.8685 -2.3002 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ 1.4539 -5.0088 -2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ 2.6388 -3.7190 -2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ 1.2791 -3.4560 -3.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ -0.9232 -4.7420 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ -1.0318 -3.2334 -2.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ -1.3966 -3.2358 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ 1.8881 -1.3706 3.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ 0.5100 -2.3778 3.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ 0.8430 -0.9184 4.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ -0.3754 -0.4208 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ -1.3204 0.3205 4.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ -2.0018 0.4118 2.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ -2.4611 -2.0200 2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ -1.6393 -2.1636 4.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ -3.3760 -0.6090 5.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ -4.2308 -0.6581 3.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ -3.4933 -3.1382 5.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ 0.6221 1.3132 4.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ 2.2583 2.9965 3.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ -0.3834 4.2420 4.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ -0.2874 3.5223 2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ -0.2197 6.6047 3.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ 2.0422 4.2665 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ 0.7204 8.6679 2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ 3.0013 6.3474 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ 2.3411 8.5500 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
251
+ 2.3152 5.3938 4.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
252
+ 2.6780 4.9648 6.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
253
  1 2 2 0
254
  1 3 1 0
255
  4 1 1 0
 
316
  63 64 1 0
317
  71 63 1 0
318
  64 65 1 0
319
+ 64 66 1 6
320
  64 67 1 0
321
  67 68 1 0
322
  68 69 1 0
 
350
  97 96 2 0
351
  98 97 1 0
352
  97105 1 0
353
+ 98 99 1 1
354
  98100 1 0
355
  98101 1 0
356
  101102 1 0
 
398
  21144 1 0
399
  21145 1 0
400
  22146 1 0
401
+ 23147 1 1
402
  26148 1 0
403
  26149 1 0
404
  27150 1 0
 
420
  42166 1 0
421
  44167 1 0
422
  45168 1 0
423
+ 46169 1 1
424
  49170 1 0
425
  49171 1 0
426
  50172 1 0
 
449
  69195 1 0
450
  70196 1 0
451
  71197 1 0
452
+ 72198 1 1
453
  75199 1 0
454
  75200 1 0
455
  76201 1 0
 
457
  79203 1 0
458
  79204 1 0
459
  80205 1 0
460
+ 81206 1 1
461
  84207 1 0
462
  84208 1 0
463
  85209 1 0
 
468
  87214 1 0
469
  87215 1 0
470
  88216 1 0
471
+ 89217 1 1
472
  92218 1 0
473
  92219 1 0
474
  93220 1 0
 
490
  103236 1 0
491
  104237 1 0
492
  105238 1 0
493
+ 106239 1 6
494
  109240 1 0
495
  109241 1 0
496
  111242 1 0
5zjy/5zjy_input_conf_6.sdf CHANGED
@@ -2,254 +2,254 @@
2
  RDKit 3D
3
 
4
  248250 0 0 0 0 0 0 0 0999 V2000
5
- -5.8842 3.6197 -3.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -6.0074 4.2364 -2.8555 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- -5.5937 4.3113 -5.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -6.0609 2.2516 -3.9934 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- -5.7453 1.4186 -2.8054 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- -4.4010 0.7341 -3.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -4.0631 0.5708 -4.3217 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- -6.8340 0.3608 -2.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -7.8536 0.7158 -1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -8.5264 2.0883 -1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -9.6317 2.2742 -2.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -9.1256 2.1526 -3.9409 N 0 0 0 0 0 4 0 0 0 0 0 0
17
- -3.6649 0.3007 -2.0653 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- -2.5562 -0.6456 -2.2565 C 0 0 2 0 0 0 0 0 0 0 0 0
19
- -3.0650 -2.0646 -1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -4.1823 -2.2618 -1.4570 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- -1.3334 -0.2476 -1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -1.2931 -0.7364 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -0.0725 -0.2071 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 1.2575 -0.6383 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 2.3663 0.0034 0.9040 N 0 0 0 0 0 4 0 0 0 0 0 0
26
- -2.1682 -3.0747 -2.2024 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- -2.4421 -4.4634 -1.8149 C 0 0 2 0 0 0 0 0 0 0 0 0
28
- -1.1467 -5.1725 -1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -1.1055 -5.9196 -0.3915 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- -3.0375 -5.2613 -2.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -4.5178 -4.9580 -3.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -5.0655 -5.9304 -4.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -6.5134 -5.8193 -4.4307 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- -7.3197 -6.4008 -3.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -8.5693 -6.5419 -3.9703 N 0 0 0 0 0 4 0 0 0 0 0 0
36
- -6.9361 -6.7761 -2.3417 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- -0.0868 -5.0313 -2.2412 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- 1.1865 -5.7377 -2.0260 C 0 0 1 0 0 0 0 0 0 0 0 0
39
- 2.2728 -4.6527 -2.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- 2.6956 -4.0627 -1.1246 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 1.3430 -6.8903 -3.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 2.5379 -7.7790 -2.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
43
- 3.6433 -7.7696 -3.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- 2.5453 -8.6438 -1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- 4.7288 -8.6200 -3.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- 3.6311 -9.4886 -1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
47
- 4.7088 -9.4762 -2.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- 5.7354 -10.3312 -2.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
49
- 2.5687 -4.2369 -3.4046 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- 3.4410 -3.0852 -3.6351 C 0 0 1 0 0 0 0 0 0 0 0 0
51
- 2.6375 -1.7799 -3.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
52
- 1.5826 -1.7532 -2.7401 O 0 0 0 0 0 0 0 0 0 0 0 0
53
- 4.0062 -3.1409 -5.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
54
- 5.0451 -2.1801 -5.2480 O 0 0 0 0 0 0 0 0 0 0 0 0
55
- 3.2385 -0.6516 -3.8777 N 0 0 0 0 0 0 0 0 0 0 0 0
56
- 2.8372 0.7259 -3.6372 C 0 0 1 0 0 0 0 0 0 0 0 0
57
- 3.3909 1.1865 -2.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
58
- 4.1395 0.4693 -1.5720 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- 1.3529 1.0443 -3.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
60
- 0.5857 0.2765 -4.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
61
- 1.2989 0.1456 -6.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- 0.4149 -0.4188 -7.2866 N 0 0 0 0 0 0 0 0 0 0 0 0
63
- 0.0523 -1.7217 -7.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- 0.4919 -2.6384 -6.5241 N 0 0 0 0 0 4 0 0 0 0 0 0
65
- -0.8402 -1.9451 -8.2877 N 0 0 0 0 0 0 0 0 0 0 0 0
66
- 2.0092 2.7187 0.7541 O 0 0 0 0 0 0 0 0 0 0 0 0
67
- 2.5417 3.6353 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
68
- 3.7270 3.3553 -0.8708 C 0 0 2 0 0 0 0 0 0 0 0 0
69
- 4.3437 4.5472 -1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
70
- 3.0889 2.4939 -1.9123 N 0 0 0 0 0 0 0 0 0 0 0 0
71
- 4.8375 2.6642 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
72
- 5.7963 3.5216 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- 5.1652 4.6230 1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- 5.9648 4.9185 2.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- 2.0473 4.9102 0.2473 N 0 0 0 0 0 0 0 0 0 0 0 0
76
- 0.9224 5.3983 -0.5936 C 0 0 1 0 0 0 0 0 0 0 0 0
77
- 0.0267 4.2401 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
78
- 0.4166 3.4915 -1.9920 O 0 0 0 0 0 0 0 0 0 0 0 0
79
- 1.3479 6.2764 -1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
80
- 2.1907 7.4999 -1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- 1.4229 8.5241 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- 0.2547 8.4081 -0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0
83
- 2.1609 9.6222 -0.2619 N 0 0 0 0 0 0 0 0 0 0 0 0
84
- -1.1315 3.9455 -0.4176 N 0 0 0 0 0 0 0 0 0 0 0 0
85
- -1.4009 4.1808 1.0081 C 0 0 1 0 0 0 0 0 0 0 0 0
86
- -2.0185 2.8800 1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
87
- -2.6112 2.0929 0.8037 O 0 0 0 0 0 0 0 0 0 0 0 0
88
- -2.1972 5.4729 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- -3.7057 5.5314 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- -4.0981 5.0684 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- -4.5470 4.8304 2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- -1.8705 2.5280 2.8619 N 0 0 0 0 0 0 0 0 0 0 0 0
93
- -1.4019 3.3609 3.9665 C 0 0 1 0 0 0 0 0 0 0 0 0
94
- 0.1353 3.3978 4.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
95
- 0.7435 4.4449 3.8165 O 0 0 0 0 0 0 0 0 0 0 0 0
96
- -1.9748 2.8516 5.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
97
- -1.8718 3.8738 6.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- -2.1674 3.1889 7.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- -2.8256 5.0576 6.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- 2.3360 0.0708 3.5251 O 0 0 0 0 0 0 0 0 0 0 0 0
101
- 2.5793 0.6049 4.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
102
- 2.0596 2.0520 4.9378 C 0 0 2 0 0 0 0 0 0 0 0 0
103
- 1.7562 2.2049 6.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
104
- 0.7587 2.1821 4.2075 N 0 0 0 0 0 0 0 0 0 0 0 0
105
- 3.1570 3.0299 4.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
106
- 3.3339 4.3375 5.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- 3.9997 5.4679 4.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
108
- 5.4477 5.2311 4.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- 3.4371 0.0584 5.5347 N 0 0 0 0 0 0 0 0 0 0 0 0
110
- 3.9854 -1.3061 5.4288 C 0 0 1 0 0 0 0 0 0 0 0 0
111
- 3.0920 -2.2242 6.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
112
- 2.1466 -1.8144 6.9560 O 0 0 0 0 0 0 0 0 0 0 0 0
113
- 5.4202 -1.3573 5.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
114
- 6.3611 -0.4047 5.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
115
- 6.7782 0.7712 5.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- 6.8320 -0.6784 3.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
117
- 7.6479 1.6524 5.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- 7.7034 0.2066 3.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- 8.1137 1.3693 3.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- 3.4058 -3.5504 6.2904 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- -4.5353 4.5708 -5.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
122
- -5.8377 3.6786 -6.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
123
- -6.1957 5.2198 -5.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
124
- -5.6413 1.8493 -4.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
125
- -5.5830 2.0417 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
126
- -6.3723 -0.5914 -2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
127
- -7.3520 0.1376 -3.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
128
- -7.3242 0.6518 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
129
- -8.6245 -0.0674 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
130
- -7.7772 2.8758 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
131
- -8.9852 2.2578 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
132
- -10.4362 1.5425 -2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
133
- -10.0537 3.2810 -2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
134
- -8.1878 2.5760 -4.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
135
- -9.0751 1.1772 -4.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- -9.7526 2.6299 -4.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- -4.1220 0.2352 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- -2.2780 -0.6455 -3.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- -0.4647 -0.6656 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- -1.2126 0.8400 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- -1.2593 -1.8338 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- -2.2050 -0.4376 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- -0.1214 0.8888 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- -0.1334 -0.5557 1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- 1.3444 -0.2763 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- 1.4123 -1.7175 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- 3.2666 -0.2586 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- 2.3024 1.0370 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- 2.4007 -0.2234 1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- -1.2153 -2.8229 -2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- -3.1217 -4.4666 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- -2.9351 -6.3304 -2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- -2.4627 -5.0810 -3.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- -4.6373 -3.9274 -3.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- -5.0676 -5.0276 -2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- -4.7898 -6.9699 -4.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- -4.5965 -5.6914 -5.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- -6.8025 -6.1088 -5.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- -9.2319 -6.8662 -3.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- -8.9050 -5.6649 -4.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- -7.7146 -7.1967 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- -0.1948 -4.4753 -3.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- 1.2165 -6.1383 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- 0.4488 -7.5282 -3.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- 1.3855 -6.5125 -4.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- 3.6591 -7.1070 -4.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- 1.7033 -8.6724 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- 5.5702 -8.6005 -4.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- 3.6326 -10.1540 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- 6.3640 -10.3036 -2.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- 1.8744 -4.4146 -4.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- 4.2556 -3.1173 -2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- 3.2239 -2.9464 -5.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- 4.4271 -4.1368 -5.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- 5.4364 -2.3733 -6.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- 4.1908 -0.7890 -4.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- 3.4084 1.2999 -4.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- 0.8141 0.9326 -2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- 1.2701 2.1135 -4.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- -0.3657 0.7997 -5.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- 0.3040 -0.7102 -4.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- 1.6162 1.1389 -6.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- 2.2061 -0.4595 -6.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- -0.3361 0.2052 -7.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- 0.0270 -3.5111 -6.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- -0.9682 -2.9168 -8.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- -0.6677 -1.3995 -9.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- 4.4634 5.4204 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- 5.3403 4.2899 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- 3.7673 4.8508 -2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- 2.2738 2.9037 -2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- 4.3792 1.9304 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- 5.5012 2.0849 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- 6.3499 2.8279 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- 6.5460 3.9734 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- 4.1517 4.3426 1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- 5.0986 5.5476 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- 7.0450 4.8616 2.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- 1.7440 5.0044 1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- 0.3294 6.0166 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- 0.4424 6.6174 -2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- 1.8908 5.6735 -2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- 2.5283 7.9849 -2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- 3.0755 7.2059 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- 1.6744 10.3756 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- 3.0217 9.8634 -0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- -1.6298 3.1510 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- -0.4248 4.2790 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- -2.0301 5.7984 2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- -1.7441 6.2640 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- -3.9741 6.5967 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- -3.4734 5.5460 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- -4.0137 3.9835 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- -5.1366 5.3404 -0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- -4.2403 5.1448 3.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- -5.6073 5.0986 1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- -4.4841 3.7416 1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- -2.3060 1.6429 3.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- -1.7523 4.3753 3.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- -1.4568 1.9250 5.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- -3.0306 2.5744 5.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- -0.8487 4.2682 6.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- -1.4426 2.3915 7.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- -2.1017 3.9049 8.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- -3.1693 2.7474 7.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- -2.5609 5.6418 5.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- -3.8631 4.7189 6.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- -2.7732 5.7356 7.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- 1.1504 1.3690 6.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- 1.1857 3.1162 6.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- 2.6679 2.2425 7.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- 0.8022 1.6964 3.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- 2.9636 3.2481 3.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- 4.1348 2.5268 4.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- 2.3660 4.7157 5.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- 3.9235 4.1330 6.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- 3.9463 6.3821 5.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- 3.4172 5.6847 3.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- 6.1443 5.4112 4.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- 3.3227 0.3550 6.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- 3.9354 -1.6380 4.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- 5.8283 -2.3749 5.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- 5.4150 -1.1408 7.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- 6.4373 1.0042 6.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- 6.5396 -1.5900 3.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- 7.9726 2.5575 5.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- 8.0791 -0.0195 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- 8.8057 2.0521 3.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- 2.8277 -4.1678 6.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- 4.0851 -3.9785 5.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
251
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
252
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
253
  1 2 2 0
254
  1 3 1 0
255
  4 1 1 0
@@ -372,7 +372,7 @@
372
  3118 1 0
373
  3119 1 0
374
  4120 1 0
375
- 5121 1 1
376
  8122 1 0
377
  8123 1 0
378
  9124 1 0
@@ -385,7 +385,7 @@
385
  12131 1 0
386
  12132 1 0
387
  13133 1 0
388
- 14134 1 6
389
  17135 1 0
390
  17136 1 0
391
  18137 1 0
@@ -457,7 +457,7 @@
457
  79203 1 0
458
  79204 1 0
459
  80205 1 0
460
- 81206 1 1
461
  84207 1 0
462
  84208 1 0
463
  85209 1 0
@@ -468,7 +468,7 @@
468
  87214 1 0
469
  87215 1 0
470
  88216 1 0
471
- 89217 1 6
472
  92218 1 0
473
  92219 1 0
474
  93220 1 0
 
2
  RDKit 3D
3
 
4
  248250 0 0 0 0 0 0 0 0999 V2000
5
+ 2.4115 2.6522 -7.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 2.0986 1.4530 -7.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 3.6587 3.1281 -7.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 1.6687 3.6588 -6.4466 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 0.2632 3.5250 -6.0386 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ -0.1299 4.7144 -5.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 0.6950 5.5316 -4.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -0.0899 2.1975 -5.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -0.8505 1.2829 -6.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -1.0896 -0.1200 -5.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -0.0113 -1.1377 -6.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.3050 -0.7116 -5.6430 N 0 0 0 0 0 4 0 0 0 0 0 0
17
+ -1.4703 4.7858 -4.7957 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.9489 5.6976 -3.7540 C 0 0 2 0 0 0 0 0 0 0 0 0
19
+ -1.8725 4.9937 -2.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -1.8902 3.7644 -2.2643 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -3.4232 6.0611 -3.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -3.6062 7.2153 -4.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -3.9039 6.7996 -6.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -5.3216 6.2564 -6.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -5.7388 6.4008 -8.0201 N 0 0 0 0 0 4 0 0 0 0 0 0
26
+ -1.9305 5.8363 -1.2736 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -2.4781 5.3056 -0.0284 C 0 0 2 0 0 0 0 0 0 0 0 0
28
+ -3.9743 5.1642 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -4.6791 6.1367 -0.5925 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.2966 6.2434 1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -2.8726 5.5726 2.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -3.1281 6.5128 3.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -3.8602 5.8066 4.7055 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -3.3196 5.0258 5.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -2.0071 4.9128 5.8265 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ -4.1253 4.2997 6.4423 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -4.4026 3.8728 -0.5621 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -5.3033 3.2596 0.4214 C 0 0 2 0 0 0 0 0 0 0 0 0
39
+ -4.3397 2.5465 1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -4.3245 2.7994 2.6137 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -6.2817 2.2940 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -7.4043 1.8711 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -8.4807 2.7320 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -7.3870 0.6193 1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -9.5396 2.3419 1.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -8.4340 0.2229 2.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -9.4900 1.0913 2.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -10.4951 0.6323 3.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -3.4057 1.7218 0.7996 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -2.3641 0.9953 1.5312 C 0 0 2 0 0 0 0 0 0 0 0 0
51
+ -0.9313 1.1724 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 0.0555 0.9264 1.6430 O 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -2.6935 -0.5096 1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -3.1039 -0.8911 0.2123 O 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -0.8292 1.4731 -0.3827 N 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 0.4332 1.5190 -1.1515 C 0 0 2 0 0 0 0 0 0 0 0 0
57
+ 0.7807 0.1362 -1.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 0.9414 0.0602 -3.0147 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 1.6622 2.1166 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 2.9050 2.2737 -1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 4.0797 2.8936 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 5.3801 2.6907 -1.2091 N 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 6.4108 3.5471 -1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 6.3433 4.7204 -0.5025 N 0 0 0 0 0 4 0 0 0 0 0 0
65
+ 7.5690 3.2692 -1.7751 N 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 3.5824 -0.6925 -0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 3.1400 -1.8441 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 1.7238 -2.1395 -1.1309 C 0 0 2 0 0 0 0 0 0 0 0 0
69
+ 1.9728 -2.4207 -2.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
70
+ 0.9220 -0.9106 -0.9008 N 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 0.9890 -3.3217 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 1.0511 -4.6844 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 0.5346 -5.8311 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 1.6152 -6.7670 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 3.9140 -2.9381 -0.1442 N 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 5.3254 -2.8015 0.2533 C 0 0 2 0 0 0 0 0 0 0 0 0
77
+ 5.4651 -2.0730 1.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 6.0030 -0.9585 1.6995 O 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 6.1913 -2.1831 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 7.6973 -2.0809 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 8.1150 -0.6077 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 8.0888 0.0954 -1.5896 O 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 8.3495 -0.0856 0.6678 N 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 5.0578 -2.6652 2.7706 N 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 5.0681 -4.0883 3.0996 C 0 0 2 0 0 0 0 0 0 0 0 0
86
+ 4.3563 -4.5224 4.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 4.6458 -5.6099 4.9325 O 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 6.5196 -4.6601 3.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 7.5852 -3.8703 3.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 7.2057 -3.6834 5.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ 8.9459 -4.5478 3.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ 3.2990 -3.9134 5.0298 N 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 2.5255 -2.6667 4.9111 C 0 0 2 0 0 0 0 0 0 0 0 0
94
+ 1.7606 -2.5730 3.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
95
+ 2.1985 -1.9281 2.6177 O 0 0 0 0 0 0 0 0 0 0 0 0
96
+ 3.3231 -1.4202 5.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
97
+ 2.5199 -0.1146 5.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ 1.3834 -0.1817 6.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ 3.4644 1.0383 5.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ -1.4562 -3.8512 1.9947 O 0 0 0 0 0 0 0 0 0 0 0 0
101
+ -1.5310 -4.3173 3.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -0.3637 -4.0687 4.1517 C 0 0 2 0 0 0 0 0 0 0 0 0
103
+ -0.9297 -3.3100 5.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
104
+ 0.5709 -3.1966 3.3926 N 0 0 0 0 0 0 0 0 0 0 0 0
105
+ 0.2176 -5.4403 4.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
106
+ 0.5581 -6.4253 3.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ 1.7837 -6.0209 2.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
108
+ 2.1002 -6.8900 1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ -2.5980 -5.0426 3.5641 N 0 0 0 0 0 0 0 0 0 0 0 0
110
+ -3.6991 -5.2275 2.6224 C 0 0 2 0 0 0 0 0 0 0 0 0
111
+ -4.4456 -3.8795 2.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
112
+ -4.9328 -3.1652 3.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
113
+ -4.6898 -6.3147 3.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
114
+ -5.5895 -6.7239 1.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
115
+ -6.8581 -6.1369 1.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ -5.0838 -7.5630 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
117
+ -7.5735 -6.3710 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ -5.7939 -7.7896 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ -7.0474 -7.1933 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ -4.5909 -3.5387 1.0748 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ 3.5052 3.0617 -8.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
122
+ 4.5069 2.4929 -7.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
123
+ 3.9090 4.1633 -7.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
124
+ 2.0115 4.6087 -6.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
125
+ -0.3273 3.6685 -6.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
126
+ 0.8136 1.7423 -4.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
127
+ -0.7167 2.3473 -4.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
128
+ -0.3724 1.2320 -7.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
129
+ -1.8249 1.7496 -6.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
130
+ -1.2247 -0.0843 -4.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
131
+ -2.0290 -0.4959 -6.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
132
+ 0.0544 -1.2640 -7.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
133
+ -0.2218 -2.1081 -5.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
134
+ 1.6541 0.1329 -6.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
135
+ 1.3026 -0.4937 -4.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ 2.0197 -1.4268 -5.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ -2.0170 3.9417 -4.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ -1.3140 6.5893 -3.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ -3.8773 6.3993 -3.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ -4.0043 5.1843 -4.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ -2.7284 7.8641 -4.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ -4.4457 7.8298 -4.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ -3.7787 7.6937 -7.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ -3.1637 6.0722 -6.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ -5.3607 5.1868 -6.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ -6.0462 6.7869 -5.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ -5.7842 7.3896 -8.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ -5.1080 5.8963 -8.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ -6.6887 6.0153 -8.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ -2.1971 6.7950 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ -2.0200 4.3243 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ -1.2337 6.4832 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ -2.8158 7.2002 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ -3.8303 5.1176 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ -2.2091 4.7529 2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ -2.2058 6.9896 4.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ -3.7807 7.3470 3.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ -4.8686 5.9099 4.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ -1.6071 4.3045 6.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ -1.3580 5.4278 5.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ -3.7290 3.5846 7.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ -5.1366 4.4118 6.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ -3.6268 3.2857 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ -5.8428 4.0545 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ -5.7735 1.4002 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ -6.7388 2.7486 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ -8.5211 3.7193 0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ -6.5560 -0.0769 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ -10.3836 3.0160 1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ -8.4383 -0.7688 2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ -11.1473 1.3332 3.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ -3.5361 1.4510 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ -2.3308 1.3640 2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ -3.5144 -0.7329 2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ -1.8333 -1.1167 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ -4.0782 -0.8941 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ -1.6502 1.4229 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ 0.2125 2.1859 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ 1.3792 3.1051 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ 1.9510 1.4982 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ 2.6634 2.9165 -2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ 3.2113 1.3156 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ 4.1632 2.4530 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ 3.8604 3.9672 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ 5.5257 1.8093 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ 7.1527 5.3422 -0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ 5.5160 4.9758 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ 7.7681 2.3450 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ 8.3003 3.9761 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ 2.6101 -3.2920 -2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ 2.5023 -1.6081 -3.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ 1.0300 -2.5866 -3.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ 0.8973 -0.6320 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ -0.0802 -3.0734 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ 1.3767 -3.4165 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ 0.3819 -4.6141 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ 2.0491 -4.8942 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ -0.0620 -5.4713 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ -0.1574 -6.4386 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ 1.9783 -7.4696 -0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ 3.4065 -3.6915 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ 5.6669 -3.8294 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ 5.7865 -1.2007 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ 6.0801 -2.8130 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ 7.9279 -2.4880 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ 8.2897 -2.6353 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ 7.7070 -0.3683 1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ 8.5784 0.9071 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ 5.3448 -2.0730 3.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ 4.5284 -4.5985 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ 6.5230 -5.7033 3.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ 6.8801 -4.6902 2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ 7.6785 -2.8704 3.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ 7.0030 -4.6453 5.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ 8.0140 -3.1856 5.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ 6.3080 -3.0454 5.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ 8.9066 -5.5677 4.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ 9.2797 -4.5916 2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ 9.7012 -4.0018 4.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ 3.1055 -4.4501 5.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ 1.7721 -2.7847 5.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ 4.1419 -1.2440 4.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ 3.7966 -1.6086 6.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ 2.0857 0.1207 4.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ 1.7378 -0.5737 7.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ 0.5773 -0.8322 6.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ 0.9420 0.8091 6.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ 4.2651 1.1419 5.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ 2.9267 1.9996 5.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ 3.9409 0.8724 6.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ -0.1948 -3.1884 6.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ -1.7796 -3.8282 5.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ -1.2908 -2.3208 5.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ 0.2312 -3.0176 2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ 1.0938 -5.3088 5.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ -0.5239 -5.9394 5.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ 0.7465 -7.4086 3.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ -0.3077 -6.5761 2.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ 1.7008 -5.0040 2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ 2.6502 -6.0478 3.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ 2.8373 -7.6833 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ -2.8113 -5.1334 4.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ -3.2420 -5.5665 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ -4.1635 -7.2147 3.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ -5.2999 -5.9656 3.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ -7.2772 -5.4801 2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ -4.1016 -8.0188 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ -8.5621 -5.9221 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ -5.3792 -8.4280 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ -7.6228 -7.3886 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
251
+ -5.1715 -2.7231 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
252
+ -3.8677 -3.8137 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
253
  1 2 2 0
254
  1 3 1 0
255
  4 1 1 0
 
372
  3118 1 0
373
  3119 1 0
374
  4120 1 0
375
+ 5121 1 6
376
  8122 1 0
377
  8123 1 0
378
  9124 1 0
 
385
  12131 1 0
386
  12132 1 0
387
  13133 1 0
388
+ 14134 1 1
389
  17135 1 0
390
  17136 1 0
391
  18137 1 0
 
457
  79203 1 0
458
  79204 1 0
459
  80205 1 0
460
+ 81206 1 6
461
  84207 1 0
462
  84208 1 0
463
  85209 1 0
 
468
  87214 1 0
469
  87215 1 0
470
  88216 1 0
471
+ 89217 1 1
472
  92218 1 0
473
  92219 1 0
474
  93220 1 0
5zjy/5zjy_input_conf_7.sdf CHANGED
@@ -2,254 +2,254 @@
2
  RDKit 3D
3
 
4
  248250 0 0 0 0 0 0 0 0999 V2000
5
- -9.4676 -1.4470 -2.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -10.4968 -1.6016 -3.3433 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- -9.0710 -0.1126 -2.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -8.5762 -2.4649 -2.4401 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- -8.8307 -3.8166 -2.9380 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- -8.0272 -4.8553 -2.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -7.3758 -5.7618 -2.6243 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- -8.7016 -3.9688 -4.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -7.4737 -3.2978 -5.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -7.4926 -3.4784 -6.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -6.3692 -2.7542 -7.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -6.4984 -1.2820 -7.2083 N 0 0 0 0 0 4 0 0 0 0 0 0
17
- -8.1816 -4.6718 -0.7560 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- -8.1987 -5.7625 0.2372 C 0 0 2 0 0 0 0 0 0 0 0 0
19
- -7.9307 -5.1546 1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -8.2224 -5.7328 2.6793 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- -7.2612 -6.9690 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -5.7618 -6.6494 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -4.9292 -7.9330 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -3.4335 -7.6494 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -2.9291 -7.3099 -1.0706 N 0 0 0 0 0 4 0 0 0 0 0 0
26
- -7.1663 -4.0077 1.5998 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- -6.6263 -3.3598 2.7992 C 0 0 2 0 0 0 0 0 0 0 0 0
28
- -6.0738 -1.9809 2.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -6.1313 -0.9989 3.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- -5.5087 -4.2265 3.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -4.9096 -3.6408 4.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -3.9568 -4.6177 5.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -2.7792 -4.8586 4.5658 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- -2.4736 -5.9656 3.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -1.1766 -6.0003 3.4926 N 0 0 0 0 0 4 0 0 0 0 0 0
36
- -3.2404 -6.9333 3.5139 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- -5.3893 -1.9676 1.1915 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- -4.7496 -0.7653 0.6729 C 0 0 1 0 0 0 0 0 0 0 0 0
39
- -5.2335 -0.4822 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- -5.7764 -1.3335 -1.4770 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -3.2140 -0.8279 0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- -2.5895 -2.0566 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
43
- -2.2836 -3.1680 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- -2.3003 -2.1062 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- -1.7139 -4.3063 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- -1.7251 -3.2517 -1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
47
- -1.4440 -4.3399 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- -0.9101 -5.4856 -1.5096 O 0 0 0 0 0 0 0 0 0 0 0 0
49
- -4.9785 0.8094 -1.1848 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- -5.4388 1.3105 -2.4858 C 0 0 1 0 0 0 0 0 0 0 0 0
51
- -4.2513 1.4720 -3.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
52
- -4.2904 1.0316 -4.6034 O 0 0 0 0 0 0 0 0 0 0 0 0
53
- -6.1727 2.6539 -2.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
54
- -7.3021 2.4904 -1.4826 O 0 0 0 0 0 0 0 0 0 0 0 0
55
- -3.2158 2.2454 -2.9654 N 0 0 0 0 0 0 0 0 0 0 0 0
56
- -2.0375 2.6542 -3.7425 C 0 0 1 0 0 0 0 0 0 0 0 0
57
- -1.0768 3.3491 -2.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
58
- -0.7255 4.5181 -2.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- -2.4169 3.5967 -4.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
60
- -1.2812 3.8625 -5.8975 C 0 0 0 0 0 0 0 0 0 0 0 0
61
- -0.8907 2.6210 -6.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- 0.1312 2.9603 -7.6728 N 0 0 0 0 0 0 0 0 0 0 0 0
63
- 0.6675 2.0049 -8.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- 0.4618 0.7439 -8.3380 N 0 0 0 0 0 4 0 0 0 0 0 0
65
- 1.4516 2.5379 -9.4178 N 0 0 0 0 0 0 0 0 0 0 0 0
66
- -0.2695 0.5681 -0.1583 O 0 0 0 0 0 0 0 0 0 0 0 0
67
- 0.2597 1.6104 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
68
- 0.1891 2.9394 -0.5656 C 0 0 2 0 0 0 0 0 0 0 0 0
69
- -0.5031 4.0417 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
70
- -0.6866 2.5380 -1.7030 N 0 0 0 0 0 0 0 0 0 0 0 0
71
- 1.6196 3.2877 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
72
- 2.4966 4.1318 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- 2.4909 5.6184 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- 2.9605 6.4912 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- 1.0052 1.5510 1.4020 N 0 0 0 0 0 0 0 0 0 0 0 0
76
- 0.3525 1.7795 2.7013 C 0 0 1 0 0 0 0 0 0 0 0 0
77
- 1.0642 2.8928 3.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
78
- 0.4798 3.9676 3.6809 O 0 0 0 0 0 0 0 0 0 0 0 0
79
- 0.1300 0.4509 3.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
80
- -0.4667 0.6035 4.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- -0.8950 -0.7369 5.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- -1.1573 -1.7276 4.7412 O 0 0 0 0 0 0 0 0 0 0 0 0
83
- -1.0274 -0.7475 6.7740 N 0 0 0 0 0 0 0 0 0 0 0 0
84
- 2.3204 2.8073 3.9928 N 0 0 0 0 0 0 0 0 0 0 0 0
85
- 3.2709 1.7021 4.1500 C 0 0 1 0 0 0 0 0 0 0 0 0
86
- 4.2797 2.0693 5.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
87
- 4.4642 1.2962 6.2022 O 0 0 0 0 0 0 0 0 0 0 0 0
88
- 4.0000 1.3046 2.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- 4.7256 -0.0591 2.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- 6.1924 0.0970 3.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- 4.6640 -0.7981 1.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- 5.0252 3.2081 5.2094 N 0 0 0 0 0 0 0 0 0 0 0 0
93
- 5.1065 4.3223 4.2487 C 0 0 1 0 0 0 0 0 0 0 0 0
94
- 6.2588 4.0913 3.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
95
- 7.2825 3.4823 3.5425 O 0 0 0 0 0 0 0 0 0 0 0 0
96
- 5.4024 5.6052 5.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
97
- 4.9152 6.9074 4.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- 5.6417 8.1085 5.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- 3.4040 7.0886 4.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- 6.0089 2.4563 0.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
101
- 7.0164 3.1584 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
102
- 7.0489 4.6084 0.9029 C 0 0 2 0 0 0 0 0 0 0 0 0
103
- 8.4471 5.0427 1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
104
- 6.0653 4.6909 2.0052 N 0 0 0 0 0 0 0 0 0 0 0 0
105
- 6.5720 5.5100 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
106
- 6.4446 7.0068 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- 5.0766 7.5684 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
108
- 4.0271 7.3056 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- 8.1132 2.8005 -0.4549 N 0 0 0 0 0 0 0 0 0 0 0 0
110
- 8.2004 1.4838 -1.1113 C 0 0 1 0 0 0 0 0 0 0 0 0
111
- 9.6768 1.2576 -1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
112
- 10.2009 0.1605 -1.6214 O 0 0 0 0 0 0 0 0 0 0 0 0
113
- 7.3087 1.4243 -2.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
114
- 7.1129 0.0150 -2.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
115
- 6.1428 -0.8144 -2.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- 7.9237 -0.4999 -3.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
117
- 6.0027 -2.1398 -2.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- 7.7847 -1.8253 -4.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- 6.8270 -2.6465 -3.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- 10.3644 2.3777 -1.9204 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- -8.6600 0.4978 -2.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
122
- -9.9526 0.3808 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
123
- -8.3311 -0.2154 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
124
- -7.6471 -2.2294 -2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
125
- -9.8833 -4.0395 -2.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
126
- -8.7100 -5.0361 -4.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
127
- -9.5986 -3.5387 -4.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
128
- -7.4735 -2.2308 -4.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
129
- -6.5542 -3.7260 -4.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
130
- -8.4595 -3.1432 -7.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
131
- -7.4137 -4.5479 -6.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
132
- -5.3827 -3.0271 -6.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
133
- -6.4137 -2.9680 -8.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
134
- -6.2858 -0.9545 -6.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
135
- -5.8423 -0.7957 -7.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- -7.4431 -0.9583 -7.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- -8.8481 -3.9353 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- -9.2346 -6.1268 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- -7.5066 -7.4838 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- -7.4791 -7.6920 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- -5.5245 -6.0053 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- -5.4818 -6.1010 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- -5.2241 -8.4472 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- -5.1549 -8.6194 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- -2.8714 -8.5234 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- -3.2123 -6.7959 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- -1.9684 -6.9213 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- -3.4825 -6.5742 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- -2.9014 -8.1268 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- -7.0979 -3.5321 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- -7.4511 -3.2208 3.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- -5.9085 -5.2241 3.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- -4.7159 -4.3697 2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- -4.3710 -2.7135 4.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- -5.7152 -3.3859 5.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- -3.6361 -4.1791 6.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- -4.4715 -5.5499 5.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- -2.0888 -4.1059 4.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- -0.5622 -5.6317 4.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- -0.9143 -6.9596 3.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- -4.1718 -6.7708 3.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- -5.2101 -2.8377 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- -5.0806 0.0891 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- -2.7738 0.0615 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- -2.9176 -0.7891 1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- -2.4675 -3.1406 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- -2.4988 -1.2473 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- -1.4529 -5.1442 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- -1.5052 -3.2660 -2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- -0.2110 -5.1789 -2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- -4.7536 1.5002 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- -6.1246 0.5732 -2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- -5.5226 3.4108 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- -6.5129 3.0228 -3.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- -7.7238 3.3659 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- -3.2828 2.6140 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- -1.5634 1.7409 -4.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- -3.2723 3.1953 -5.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- -2.7532 4.5605 -4.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- -0.4030 4.2678 -5.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- -1.6113 4.6487 -6.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- -0.4990 1.8489 -6.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- -1.7735 2.2141 -7.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- -0.0561 3.8263 -8.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- 0.9720 0.2546 -9.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- 1.9558 3.3576 -9.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- 2.0903 1.8884 -9.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- 0.0319 4.2990 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- -0.6088 4.9605 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- -1.5111 3.7294 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- -0.8913 1.5398 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- 2.1510 2.3432 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- 1.5762 3.7798 -2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- 2.2115 3.9871 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- 3.5299 3.7757 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- 1.4764 5.9420 -0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- 3.0949 5.7650 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- 2.3127 6.4813 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- 1.3874 0.6137 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- -0.6510 2.1786 2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- 1.0633 -0.1163 3.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- -0.5333 -0.1636 2.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- 0.2626 1.0685 5.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- -1.3566 1.2446 4.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- -1.2419 -1.6344 7.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- -0.5790 -0.0504 7.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- 2.5067 3.6109 4.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- 2.6891 0.8545 4.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- 3.2830 1.2544 2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- 4.7048 2.0824 2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- 4.2207 -0.6828 3.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- 6.7546 0.6723 2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- 6.6651 -0.8868 3.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- 6.2997 0.5909 4.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- 3.6243 -0.9757 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- 5.1519 -0.2232 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- 5.1587 -1.7689 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- 5.7701 3.1839 5.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- 4.1695 4.4035 3.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- 6.4846 5.6684 5.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- 4.9396 5.5329 6.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- 5.1615 6.8809 3.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- 6.7197 8.0267 4.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- 5.4638 8.1812 6.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- 5.3046 9.0398 4.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- 3.1313 7.1911 5.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- 3.0712 7.9925 4.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- 2.8463 6.2441 4.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- 8.9447 4.2525 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- 8.4035 5.9304 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- 9.0977 5.2823 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- 5.0999 4.7938 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- 7.2757 5.4067 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- 5.6211 5.1219 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- 7.2183 7.5403 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- 6.6333 7.2288 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- 4.7852 7.1947 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- 5.1664 8.6591 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- 4.1557 7.8998 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- 9.0058 3.2089 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- 7.9250 0.7264 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- 7.7292 2.0473 -3.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- 6.3180 1.8537 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- 5.5047 -0.4347 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- 8.6985 0.1147 -4.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- 5.2617 -2.7799 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- 8.4363 -2.2217 -5.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- 6.7399 -3.6839 -4.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- 9.8539 3.1819 -2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- 11.2467 2.1805 -2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
251
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
252
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
253
  1 2 2 0
254
  1 3 1 0
255
  4 1 1 0
@@ -316,7 +316,7 @@
316
  63 64 1 0
317
  71 63 1 0
318
  64 65 1 0
319
- 64 66 1 6
320
  64 67 1 0
321
  67 68 1 0
322
  68 69 1 0
@@ -350,7 +350,7 @@
350
  97 96 2 0
351
  98 97 1 0
352
  97105 1 0
353
- 98 99 1 1
354
  98100 1 0
355
  98101 1 0
356
  101102 1 0
@@ -372,7 +372,7 @@
372
  3118 1 0
373
  3119 1 0
374
  4120 1 0
375
- 5121 1 6
376
  8122 1 0
377
  8123 1 0
378
  9124 1 0
@@ -411,7 +411,7 @@
411
  32157 1 0
412
  32158 1 0
413
  33159 1 0
414
- 34160 1 1
415
  37161 1 0
416
  37162 1 0
417
  39163 1 0
@@ -425,7 +425,7 @@
425
  49171 1 0
426
  50172 1 0
427
  51173 1 0
428
- 52174 1 6
429
  55175 1 0
430
  55176 1 0
431
  56177 1 0
@@ -449,7 +449,7 @@
449
  69195 1 0
450
  70196 1 0
451
  71197 1 0
452
- 72198 1 6
453
  75199 1 0
454
  75200 1 0
455
  76201 1 0
@@ -457,7 +457,7 @@
457
  79203 1 0
458
  79204 1 0
459
  80205 1 0
460
- 81206 1 1
461
  84207 1 0
462
  84208 1 0
463
  85209 1 0
 
2
  RDKit 3D
3
 
4
  248250 0 0 0 0 0 0 0 0999 V2000
5
+ -0.6395 -3.1990 -5.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 0.2288 -2.6717 -5.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -1.5229 -4.3081 -5.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -0.8794 -2.8479 -3.8181 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -0.0604 -1.8760 -3.0820 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ -0.3336 -0.4042 -3.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 0.4700 0.5058 -3.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 1.4563 -2.1543 -3.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 1.8626 -3.6127 -2.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 3.3886 -3.7240 -2.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 3.9050 -5.1609 -2.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 3.9566 -5.6623 -4.1412 N 0 0 0 0 0 4 0 0 0 0 0 0
17
+ -1.5916 -0.1859 -4.0536 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.9667 1.0855 -4.6751 C 0 0 2 0 0 0 0 0 0 0 0 0
19
+ -3.5056 1.2869 -4.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -4.0595 2.0272 -5.4848 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -1.4491 1.1798 -6.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 0.0290 1.5447 -6.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 0.3923 2.9314 -5.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 1.7271 3.4542 -6.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.6058 3.8950 -7.7097 N 0 0 0 0 0 4 0 0 0 0 0 0
26
+ -4.2018 0.6591 -3.6598 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -5.6080 0.9960 -3.4136 C 0 0 2 0 0 0 0 0 0 0 0 0
28
+ -6.1656 0.3841 -2.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -7.3409 0.0493 -1.9964 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -6.5567 0.6149 -4.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -6.5515 -0.8840 -4.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -7.9167 -1.3748 -5.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -8.3128 -0.7287 -6.6523 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -9.4725 -0.9830 -7.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -10.3576 -1.8590 -6.8234 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ -9.7309 -0.3559 -8.4410 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -5.2824 0.3079 -1.0466 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -5.7656 -0.1292 0.2732 C 0 0 2 0 0 0 0 0 0 0 0 0
39
+ -4.9639 0.6473 1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.8266 1.0515 1.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -5.5740 -1.6377 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -6.4526 -2.5084 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -7.8445 -2.5180 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -5.9000 -3.2832 -1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -8.6744 -3.2454 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -6.7261 -4.0119 -2.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -8.1066 -3.9742 -2.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -8.8766 -4.6733 -2.9446 O 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -5.5839 0.8032 2.5458 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -5.1213 1.8466 3.4801 C 0 0 2 0 0 0 0 0 0 0 0 0
51
+ -4.6217 1.2578 4.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -4.7153 1.8523 5.8795 O 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -6.2118 2.8959 3.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -6.6598 3.4059 2.4629 O 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -3.8945 0.0821 4.6893 N 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -2.9774 -0.3167 5.7635 C 0 0 2 0 0 0 0 0 0 0 0 0
57
+ -1.5473 0.1051 5.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -0.6168 -0.7026 5.3264 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -3.0815 -1.8079 6.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -2.8669 -2.8022 4.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -2.4040 -4.1688 5.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -3.4163 -4.7982 6.3645 N 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -3.1697 -5.7558 7.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -1.9444 -6.2637 7.4647 N 0 0 0 0 0 4 0 0 0 0 0 0
65
+ -4.1644 -6.2234 8.0365 N 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -2.1358 3.5138 3.3743 O 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -1.2397 2.6825 3.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -0.3707 2.1655 4.3589 C 0 0 2 0 0 0 0 0 0 0 0 0
69
+ 0.8232 1.2819 4.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -1.4141 1.4585 5.1548 N 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 0.0844 3.4243 5.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 1.0423 3.1505 6.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 2.5299 3.2856 5.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 3.3881 2.2019 6.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -1.2904 2.1134 1.9183 N 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -0.2945 1.4023 1.1414 C 0 0 2 0 0 0 0 0 0 0 0 0
77
+ -0.2031 1.9860 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -1.1959 2.2023 -0.9885 O 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -0.6795 -0.0887 1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 0.5370 -0.9504 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 0.2655 -2.4273 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -0.8488 -2.9354 0.7519 O 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 1.3862 -3.1960 0.9940 N 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 1.0584 2.0214 -0.8469 N 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 1.9747 3.1728 -0.6285 C 0 0 2 0 0 0 0 0 0 0 0 0
86
+ 2.4233 3.3909 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 1.6189 3.6891 1.7254 O 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 1.5215 4.4504 -1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 1.1330 5.7078 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 1.1741 6.9425 -1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -0.2626 5.5987 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ 3.7123 3.1877 1.2293 N 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 4.9342 2.9788 0.4399 C 0 0 2 0 0 0 0 0 0 0 0 0
94
+ 5.9653 2.2665 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
95
+ 6.8229 2.9016 1.9601 O 0 0 0 0 0 0 0 0 0 0 0 0
96
+ 5.4613 4.3415 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
97
+ 6.3680 4.2973 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ 5.5928 3.8837 -2.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ 7.6070 3.4159 -1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 5.0370 -2.5561 1.7608 O 0 0 0 0 0 0 0 0 0 0 0 0
101
+ 5.6394 -1.5303 1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
102
+ 4.9455 -0.1383 1.3493 C 0 0 2 0 0 0 0 0 0 0 0 0
103
+ 4.3479 -0.1353 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
104
+ 5.9533 0.9175 1.5581 N 0 0 0 0 0 0 0 0 0 0 0 0
105
+ 3.8113 -0.0741 2.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
106
+ 4.1883 -0.0847 3.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ 4.5299 1.2969 4.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
108
+ 4.2341 1.3658 5.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ 6.9173 -1.5614 0.9212 N 0 0 0 0 0 0 0 0 0 0 0 0
110
+ 7.8563 -2.6001 1.3750 C 0 0 2 0 0 0 0 0 0 0 0 0
111
+ 8.7582 -1.8874 2.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
112
+ 8.5600 -0.7158 2.7256 O 0 0 0 0 0 0 0 0 0 0 0 0
113
+ 8.6369 -3.1645 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
114
+ 9.0271 -4.6202 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
115
+ 8.0659 -5.6043 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ 10.3630 -5.0117 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
117
+ 8.4355 -6.9465 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ 10.7251 -6.3565 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ 9.7629 -7.3223 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ 9.7580 -2.6123 2.9655 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ -1.6681 -4.1874 -6.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
122
+ -1.0470 -5.2722 -5.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
123
+ -2.5052 -4.2768 -5.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
124
+ -1.5527 -3.3892 -3.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
125
+ -0.4139 -1.9433 -2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
126
+ 1.8788 -1.8249 -4.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
127
+ 1.9354 -1.5200 -2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
128
+ 1.5276 -4.2356 -3.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
129
+ 1.3805 -3.9971 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
130
+ 3.8927 -3.1347 -3.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
131
+ 3.6675 -3.2762 -1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
132
+ 3.2700 -5.8449 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
133
+ 4.9319 -5.2139 -2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
134
+ 4.3249 -6.6237 -4.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
135
+ 3.0341 -5.6798 -4.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ 4.5806 -5.0939 -4.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ -2.0958 -1.0129 -4.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ -1.5562 1.8974 -4.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ -2.0230 1.9320 -6.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ -1.6350 0.2245 -6.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ 0.6752 0.7806 -5.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ 0.2259 1.5036 -7.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ 0.4522 2.8750 -4.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ -0.3995 3.6528 -6.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ 2.5163 2.6963 -6.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ 2.0477 4.3297 -5.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ 1.3355 3.1304 -8.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ 2.4954 4.2780 -8.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ 0.9041 4.6470 -7.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ -3.6427 0.3495 -2.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ -5.6489 2.0845 -3.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ -6.3065 1.1736 -5.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ -7.5737 0.9347 -4.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ -5.7924 -1.0813 -5.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ -6.2719 -1.4800 -4.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ -7.8619 -2.4507 -5.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ -8.6751 -1.1683 -4.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ -7.6906 -0.0561 -7.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ -11.2390 -2.0207 -7.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ -10.1988 -2.3739 -5.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ -10.5437 -0.5915 -9.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ -9.1068 0.3445 -8.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ -4.5048 0.9617 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ -6.8175 0.1572 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ -5.7862 -1.8854 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ -4.5209 -1.9068 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ -8.3018 -1.9288 0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ -4.8248 -3.3121 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ -9.7502 -3.2037 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ -6.3002 -4.6087 -3.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ -9.7777 -4.7234 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ -6.5870 0.6482 2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ -4.2711 2.3526 3.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ -5.8438 3.7252 4.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ -7.0808 2.4503 4.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ -6.4431 4.3601 2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ -3.6362 -0.1622 3.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ -3.2129 0.2391 6.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ -4.0737 -1.9988 6.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ -2.3539 -2.0079 6.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ -2.1082 -2.4348 4.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ -3.8013 -2.9202 4.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ -2.2248 -4.8430 4.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ -1.4775 -4.0310 6.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ -4.3670 -4.4721 6.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ -1.7660 -6.9676 8.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ -1.1371 -5.9054 6.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ -5.1130 -5.8611 7.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ -4.0051 -6.9410 8.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ 0.5463 0.4014 3.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ 1.2996 0.8952 4.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ 1.5773 1.8370 3.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ -2.2369 2.0288 5.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ -0.8008 3.9342 5.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ 0.5488 4.1431 4.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ 0.8300 3.8935 7.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ 0.8176 2.1772 6.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ 2.8970 4.2445 6.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ 2.6525 3.3399 4.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ 3.3301 2.1185 7.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ -2.0672 2.4763 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ 0.6799 1.5022 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ -1.4527 -0.2425 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ -1.1133 -0.4325 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ 0.8854 -0.7564 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ 1.3415 -0.6930 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ 1.1935 -4.1546 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ 2.1999 -2.7896 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ 0.9218 1.9131 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ 2.8579 2.8305 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ 2.3599 4.7266 -2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ 0.7045 4.2038 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ 1.8691 5.8793 0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ 0.9382 7.8508 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ 2.1683 7.0750 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ 0.4543 6.8531 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ -0.4576 6.4604 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ -1.0374 5.5806 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ -0.3740 4.7023 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ 3.8640 3.4646 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ 4.7100 2.3509 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ 4.6100 4.9967 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ 5.9971 4.8610 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ 6.7213 5.3245 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ 4.7021 4.5074 -2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ 5.2773 2.8376 -2.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ 6.2169 4.0085 -3.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ 7.3453 2.3578 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ 8.1920 3.7222 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ 8.2556 3.5020 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ 3.5649 0.6146 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ 3.8791 -1.0975 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ 5.1205 0.0442 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ 6.6711 0.6959 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ 3.1841 -0.9584 2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ 3.1626 0.7807 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ 3.3244 -0.4887 4.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ 5.0135 -0.7834 4.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ 5.5988 1.5008 4.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ 3.9864 2.0699 3.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ 4.7878 0.6586 6.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ 7.3484 -0.6441 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ 7.3104 -3.3701 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ 8.0356 -3.0970 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ 9.5256 -2.5506 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ 7.0210 -5.3397 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ 11.1365 -4.2804 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ 7.6929 -7.6987 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ 11.7617 -6.6520 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ 10.0549 -8.3671 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
251
+ 10.3475 -2.1568 3.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
252
+ 9.9210 -3.5971 2.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
253
  1 2 2 0
254
  1 3 1 0
255
  4 1 1 0
 
316
  63 64 1 0
317
  71 63 1 0
318
  64 65 1 0
319
+ 64 66 1 1
320
  64 67 1 0
321
  67 68 1 0
322
  68 69 1 0
 
350
  97 96 2 0
351
  98 97 1 0
352
  97105 1 0
353
+ 98 99 1 6
354
  98100 1 0
355
  98101 1 0
356
  101102 1 0
 
372
  3118 1 0
373
  3119 1 0
374
  4120 1 0
375
+ 5121 1 1
376
  8122 1 0
377
  8123 1 0
378
  9124 1 0
 
411
  32157 1 0
412
  32158 1 0
413
  33159 1 0
414
+ 34160 1 6
415
  37161 1 0
416
  37162 1 0
417
  39163 1 0
 
425
  49171 1 0
426
  50172 1 0
427
  51173 1 0
428
+ 52174 1 1
429
  55175 1 0
430
  55176 1 0
431
  56177 1 0
 
449
  69195 1 0
450
  70196 1 0
451
  71197 1 0
452
+ 72198 1 1
453
  75199 1 0
454
  75200 1 0
455
  76201 1 0
 
457
  79203 1 0
458
  79204 1 0
459
  80205 1 0
460
+ 81206 1 6
461
  84207 1 0
462
  84208 1 0
463
  85209 1 0
5zjy/5zjy_input_conf_8.sdf CHANGED
@@ -2,254 +2,254 @@
2
  RDKit 3D
3
 
4
  248250 0 0 0 0 0 0 0 0999 V2000
5
- -1.5645 9.8918 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -2.1925 10.5588 -0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- -1.1061 10.4630 1.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -1.1992 8.5875 0.2025 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- -1.6049 7.8483 -0.9989 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- -0.9731 8.4144 -2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -1.4563 8.2674 -3.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- -3.1201 7.6199 -1.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -3.7630 6.9224 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -3.1754 5.5323 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -3.7674 4.8645 1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -5.1615 4.4392 1.3817 N 0 0 0 0 0 4 0 0 0 0 0 0
17
- 0.3155 8.8979 -2.0984 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1.3036 8.7753 -3.1692 C 0 0 2 0 0 0 0 0 0 0 0 0
19
- 1.9225 7.3607 -2.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 1.4190 6.5323 -2.2398 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- 2.3228 9.9176 -3.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 1.6562 11.3070 -3.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 2.6599 12.4658 -3.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 3.2449 12.8011 -4.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 2.2136 13.4345 -5.3243 N 0 0 0 0 0 4 0 0 0 0 0 0
26
- 3.0253 7.0776 -3.7636 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 3.6844 5.7628 -3.7578 C 0 0 2 0 0 0 0 0 0 0 0 0
28
- 2.9439 4.7380 -4.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 3.0629 3.5206 -4.5325 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- 4.0047 5.1620 -2.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 4.7993 6.1082 -1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 5.2271 5.4333 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 6.0599 4.2646 -0.4238 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- 7.3442 4.3624 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- 7.9480 3.1618 -0.8285 N 0 0 0 0 0 4 0 0 0 0 0 0
36
- 7.9324 5.4520 -1.1638 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.2683 5.2873 -5.7285 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- 2.0933 4.5565 -6.9981 C 0 0 1 0 0 0 0 0 0 0 0 0
39
- 1.0992 3.3720 -7.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- 0.6904 2.9768 -8.1637 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 3.4389 4.1667 -7.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 4.3015 5.3899 -7.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
43
- 3.9662 6.2839 -8.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- 5.4053 5.6730 -7.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- 4.7004 7.4559 -9.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- 6.1244 6.8534 -7.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
47
- 5.7653 7.7303 -8.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- 6.4910 8.8746 -8.4278 O 0 0 0 0 0 0 0 0 0 0 0 0
49
- 0.7290 2.7595 -5.8989 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- -0.1991 1.6244 -5.9040 C 0 0 1 0 0 0 0 0 0 0 0 0
51
- -1.0256 1.5737 -4.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
52
- -0.7605 2.2557 -3.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
53
- 0.5105 0.2807 -6.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
54
- -0.4541 -0.7452 -6.3768 O 0 0 0 0 0 0 0 0 0 0 0 0
55
- -2.1130 0.7263 -4.6658 N 0 0 0 0 0 0 0 0 0 0 0 0
56
- -2.9791 0.4721 -3.5180 C 0 0 1 0 0 0 0 0 0 0 0 0
57
- -2.4760 -0.7781 -2.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
58
- -1.4723 -1.3992 -3.0908 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- -4.4389 0.3249 -3.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
60
- -5.1276 1.6719 -4.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
61
- -4.6445 2.3604 -5.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- -5.4154 3.5763 -5.7860 N 0 0 0 0 0 0 0 0 0 0 0 0
63
- -6.6317 3.5105 -6.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- -7.3234 2.4465 -6.5469 N 0 0 0 0 0 4 0 0 0 0 0 0
65
- -7.0408 4.7324 -6.7794 N 0 0 0 0 0 0 0 0 0 0 0 0
66
- -1.7653 0.2116 0.3696 O 0 0 0 0 0 0 0 0 0 0 0 0
67
- -1.5029 -0.9782 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
68
- -2.6150 -1.8890 -0.5029 C 0 0 2 0 0 0 0 0 0 0 0 0
69
- -2.2665 -3.3089 -0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
70
- -3.1882 -1.0633 -1.5883 N 0 0 0 0 0 0 0 0 0 0 0 0
71
- -3.7089 -2.0037 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
72
- -3.2255 -2.6484 1.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- -4.3127 -2.6257 3.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- -3.7859 -3.1628 4.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- -0.3209 -1.4703 0.5612 N 0 0 0 0 0 0 0 0 0 0 0 0
76
- 0.6788 -2.2650 -0.1846 C 0 0 1 0 0 0 0 0 0 0 0 0
77
- 1.3857 -3.2471 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
78
- 2.4005 -3.8686 0.4975 O 0 0 0 0 0 0 0 0 0 0 0 0
79
- 1.7794 -1.3583 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
80
- 1.2773 -0.2770 -1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- 2.3737 0.6834 -2.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- 3.5592 0.5553 -1.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
83
- 1.9256 1.7431 -2.8238 N 0 0 0 0 0 0 0 0 0 0 0 0
84
- 0.8264 -3.2738 2.0515 N 0 0 0 0 0 0 0 0 0 0 0 0
85
- 1.5522 -3.8288 3.2028 C 0 0 1 0 0 0 0 0 0 0 0 0
86
- 0.5161 -3.8779 4.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
87
- -0.1251 -2.8665 4.6767 O 0 0 0 0 0 0 0 0 0 0 0 0
88
- 2.7197 -2.8640 3.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- 3.7942 -3.4204 4.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- 5.1510 -2.7908 4.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- 3.4568 -3.1254 5.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- 0.2324 -5.0326 5.0193 N 0 0 0 0 0 0 0 0 0 0 0 0
93
- 0.7015 -6.3969 4.7769 C 0 0 1 0 0 0 0 0 0 0 0 0
94
- -0.1674 -7.0319 3.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
95
- -0.2546 -6.4564 2.5551 O 0 0 0 0 0 0 0 0 0 0 0 0
96
- 0.8156 -7.1808 6.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
97
- 1.8478 -6.6469 7.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- 1.6851 -7.3875 8.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- 3.2868 -6.8055 6.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- -2.2640 -9.1076 6.9796 O 0 0 0 0 0 0 0 0 0 0 0 0
101
- -1.5663 -9.2461 5.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
102
- -1.9681 -8.5776 4.6138 C 0 0 2 0 0 0 0 0 0 0 0 0
103
- -2.7829 -9.7000 3.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
104
- -0.8061 -8.2446 3.7373 N 0 0 0 0 0 0 0 0 0 0 0 0
105
- -2.8989 -7.3658 4.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
106
- -3.5429 -6.6877 3.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- -4.5456 -5.5880 4.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
108
- -3.8941 -4.4197 4.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- -0.5154 -10.1263 5.8965 N 0 0 0 0 0 0 0 0 0 0 0 0
110
- -0.0966 -10.8680 7.0915 C 0 0 1 0 0 0 0 0 0 0 0 0
111
- 1.3830 -11.2832 6.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
112
- 2.1462 -11.3850 7.9175 O 0 0 0 0 0 0 0 0 0 0 0 0
113
- -0.9799 -12.1158 7.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
114
- -1.1891 -12.4765 8.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
115
- -2.2857 -11.9489 9.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- -0.2913 -13.3057 9.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
117
- -2.4884 -12.2552 10.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- -0.4862 -13.6041 10.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- -1.5861 -13.0815 11.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- 1.7686 -11.7025 5.7112 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- -0.3513 11.2297 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
122
- -0.6750 9.6942 2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
123
- -1.9634 10.9006 2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
124
- -0.6892 8.0874 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
125
- -1.1252 6.8695 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
126
- -3.6336 8.5743 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
127
- -3.3216 7.0159 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
128
- -3.6597 7.5577 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
129
- -4.8384 6.8282 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
130
- -2.0969 5.6258 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
131
- -3.2923 4.8835 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
132
- -3.2111 3.9598 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
133
- -3.7827 5.5425 2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
134
- -5.2190 3.7497 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
135
- -5.5568 3.9883 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- -5.7844 5.2224 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- 0.6600 8.7358 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- 0.8004 8.8052 -4.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- 3.0364 9.8492 -3.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- 2.9134 9.8157 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- 0.9705 11.3788 -3.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- 1.0474 11.4099 -2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- 3.4775 12.2406 -2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- 2.1594 13.3592 -2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- 3.6188 11.9197 -4.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- 4.0484 13.5372 -4.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- 2.6110 13.7414 -6.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- 1.8065 14.2695 -4.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- 1.4400 12.7961 -5.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- 3.4663 7.7917 -4.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- 4.6436 5.9372 -4.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- 4.5834 4.2450 -2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- 3.0894 4.8380 -1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- 5.6727 6.4788 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- 4.1916 6.9839 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- 4.3314 5.1122 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- 5.7556 6.1431 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- 5.9161 3.5187 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- 7.3275 2.3801 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- 8.7905 3.1075 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- 8.9142 5.2504 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- 2.4788 6.2598 -5.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- 1.6074 5.3124 -7.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- 3.2716 3.6529 -8.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- 3.9825 3.4492 -7.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- 3.1283 6.0692 -9.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- 5.7129 4.9716 -6.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- 4.4235 8.1392 -9.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- 6.9788 7.0755 -6.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- 6.5357 9.0742 -9.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- 1.2842 2.9381 -5.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- -0.9182 1.7847 -6.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- 1.1915 0.3274 -6.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- 1.0867 -0.0082 -5.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- 0.0528 -1.5703 -6.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- -1.9808 -0.0569 -5.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- -2.8884 1.3142 -2.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- -5.0220 -0.1666 -3.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- -4.5144 -0.3319 -4.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- -6.2055 1.4864 -4.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- -4.9916 2.3439 -3.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- -4.6954 1.6787 -6.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- -3.5996 2.6531 -5.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- -4.8405 4.2712 -6.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- -8.1807 2.6667 -7.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- -8.0054 4.7972 -7.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- -6.8130 5.4624 -6.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- -1.7535 -3.8747 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- -1.6298 -3.3478 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- -3.1783 -3.8623 -1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- -3.7546 -0.2916 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- -4.0943 -1.0013 0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- -4.5689 -2.5683 0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- -2.3485 -2.1124 2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- -2.9099 -3.6808 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- -5.1971 -3.1747 2.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- -4.6413 -1.5942 3.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- -3.2548 -2.4386 4.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- 0.1389 -0.8256 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- 0.2049 -2.8272 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- 2.5087 -1.9773 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- 2.3264 -0.8850 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- 0.8905 -0.7324 -2.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- 0.4814 0.3142 -1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- 2.6024 2.4238 -3.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- 0.9397 1.9862 -2.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- -0.1832 -3.4393 2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- 1.9234 -4.8134 2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- 3.2099 -2.5868 2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- 2.3192 -1.9212 3.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- 3.8899 -4.5035 4.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- 5.4516 -3.0542 3.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- 5.1135 -1.6981 4.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- 5.9307 -3.1471 4.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- 3.2873 -2.0513 6.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- 2.5533 -3.6539 6.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- 4.2711 -3.4328 6.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- -0.5216 -4.9053 5.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- 1.7009 -6.3416 4.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- 1.0938 -8.2105 5.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- -0.1612 -7.1893 6.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- 1.6582 -5.5826 7.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- 1.7308 -8.4698 8.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- 2.4691 -7.1104 9.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- 0.7197 -7.1487 8.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- 3.4342 -6.3455 5.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- 3.5674 -7.8616 6.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- 3.9817 -6.3205 7.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- -3.6920 -9.9385 4.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -3.0793 -9.4171 2.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- -2.2033 -10.6289 3.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- -1.0600 -8.4616 2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- -2.3315 -6.6255 5.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- -3.7108 -7.6903 5.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- -2.7733 -6.2503 3.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- -4.0767 -7.4269 3.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- -5.3108 -5.9947 4.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- -5.0680 -5.2729 3.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- -3.4632 -4.6177 5.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- 0.0989 -10.0960 5.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- -0.1785 -10.1846 7.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- -0.5542 -12.9835 6.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- -1.9656 -11.9596 6.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- -2.9885 -11.2871 8.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- 0.5819 -13.7152 8.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- -3.3413 -11.8418 11.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- 0.2208 -14.2417 11.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- -1.7318 -13.3078 12.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- 2.6834 -12.1453 5.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- 1.0719 -12.1684 5.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
251
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
252
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
253
  1 2 2 0
254
  1 3 1 0
255
  4 1 1 0
@@ -316,7 +316,7 @@
316
  63 64 1 0
317
  71 63 1 0
318
  64 65 1 0
319
- 64 66 1 6
320
  64 67 1 0
321
  67 68 1 0
322
  68 69 1 0
@@ -420,7 +420,7 @@
420
  42166 1 0
421
  44167 1 0
422
  45168 1 0
423
- 46169 1 6
424
  49170 1 0
425
  49171 1 0
426
  50172 1 0
@@ -449,7 +449,7 @@
449
  69195 1 0
450
  70196 1 0
451
  71197 1 0
452
- 72198 1 6
453
  75199 1 0
454
  75200 1 0
455
  76201 1 0
@@ -457,7 +457,7 @@
457
  79203 1 0
458
  79204 1 0
459
  80205 1 0
460
- 81206 1 6
461
  84207 1 0
462
  84208 1 0
463
  85209 1 0
 
2
  RDKit 3D
3
 
4
  248250 0 0 0 0 0 0 0 0999 V2000
5
+ 9.9670 -0.3669 2.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 9.5015 0.4704 3.6954 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 11.1684 -0.0739 2.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 9.4294 -1.6013 2.7016 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 8.3331 -2.2490 3.4299 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ 8.1754 -3.6520 2.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 8.7598 -3.9417 1.7263 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 7.0010 -1.4682 3.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 6.8619 -0.4726 4.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 6.5385 0.9517 4.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 6.9143 2.0481 5.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 8.3728 2.0583 5.3460 N 0 0 0 0 0 4 0 0 0 0 0 0
17
+ 7.3747 -4.5565 3.4356 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 6.9929 -5.8177 2.7923 C 0 0 2 0 0 0 0 0 0 0 0 0
19
+ 5.4536 -5.7629 2.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 4.7276 -5.4808 3.5921 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 7.4645 -7.0128 3.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 7.6796 -8.2854 2.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 8.2439 -9.4237 3.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 8.5676 -10.7047 2.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 9.8022 -10.5372 2.0701 N 0 0 0 0 0 4 0 0 0 0 0 0
26
+ 5.0009 -6.0075 1.3594 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 3.6638 -5.6132 0.8970 C 0 0 2 0 0 0 0 0 0 0 0 0
28
+ 3.5479 -4.0711 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 4.5018 -3.3203 0.9846 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 2.4753 -6.4124 1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.8497 -6.0009 2.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 0.5929 -6.8346 3.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -0.0833 -6.5299 4.3388 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 0.2707 -6.9842 5.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 1.3707 -7.7051 5.7499 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ -0.5165 -6.7300 6.6062 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.3834 -3.6168 0.1643 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 2.3207 -2.2714 -0.4399 C 0 0 2 0 0 0 0 0 0 0 0 0
39
+ 2.0953 -1.1327 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 1.9215 -1.3112 1.8026 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 1.2775 -2.2374 -1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 1.6744 -2.9507 -2.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 2.9166 -2.7221 -3.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 0.7486 -3.7899 -3.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 3.2318 -3.3461 -4.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 1.0609 -4.4034 -4.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 2.3092 -4.1856 -5.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 2.6647 -4.7618 -6.4705 O 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 2.1630 0.1297 0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 2.4934 1.3531 0.8011 C 0 0 2 0 0 0 0 0 0 0 0 0
51
+ 1.2403 2.0393 1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 0.2641 1.4271 1.8753 O 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 3.2943 2.2504 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 2.5942 2.3759 -1.4137 O 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 1.3436 3.3955 1.7134 N 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 0.1554 4.2611 1.6100 C 0 0 2 0 0 0 0 0 0 0 0 0
57
+ 0.1670 4.8007 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 1.1300 4.5691 -0.5695 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 0.2179 5.3923 2.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 0.3097 4.9204 4.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -0.9210 4.1619 4.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -0.9936 2.8136 4.0221 N 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -2.0614 2.0009 4.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -3.2067 2.3646 4.6572 N 0 0 0 0 0 4 0 0 0 0 0 0
65
+ -1.9721 0.7931 3.5153 N 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -1.5540 3.6279 -2.8348 O 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -2.0500 4.3227 -1.9281 C 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -1.4280 5.7144 -1.5960 C 0 0 2 0 0 0 0 0 0 0 0 0
69
+ -0.2672 6.0167 -2.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -0.9448 5.5266 -0.1883 N 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -2.3965 6.9223 -1.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -2.7978 7.5695 -2.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -3.6589 6.6908 -3.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -2.9865 6.3345 -5.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -2.9770 3.6418 -1.2070 N 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -4.2836 3.8585 -0.5312 C 0 0 2 0 0 0 0 0 0 0 0 0
77
+ -5.3717 3.7251 -1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -5.8975 4.6921 -2.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -4.4861 5.0602 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -5.5218 4.7862 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -5.0280 5.2594 2.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -3.9021 5.0157 3.2718 O 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -5.9268 5.9583 3.5692 N 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -5.6412 2.4273 -2.0480 N 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -6.3859 1.5170 -1.1599 C 0 0 2 0 0 0 0 0 0 0 0 0
86
+ -6.0224 0.0110 -1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -6.4328 -0.7249 -0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0
88
+ -7.9169 1.6220 -1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -8.6190 2.7985 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -10.0190 2.9924 -1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -8.7456 2.5707 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -5.3724 -0.5527 -2.2253 N 0 0 0 0 0 0 0 0 0 0 0 0
93
+ -4.0097 -0.2103 -2.6539 C 0 0 2 0 0 0 0 0 0 0 0 0
94
+ -3.9498 -0.2641 -4.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
95
+ -4.9415 -0.4883 -4.8839 O 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -2.9680 -1.1325 -1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
97
+ -2.9235 -1.0250 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ -2.5937 0.3893 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ -1.9104 -1.9896 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ -2.7010 -1.8964 -6.6618 O 0 0 0 0 0 0 0 0 0 0 0 0
101
+ -2.9774 -0.7363 -7.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -2.6124 0.4943 -6.1348 C 0 0 2 0 0 0 0 0 0 0 0 0
103
+ -1.1352 0.8187 -6.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
104
+ -2.7159 0.0588 -4.7221 N 0 0 0 0 0 0 0 0 0 0 0 0
105
+ -3.4843 1.7518 -6.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
106
+ -3.3814 2.8048 -5.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ -4.1363 4.1013 -5.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
108
+ -3.1774 5.2224 -5.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ -3.5188 -0.4831 -8.2576 N 0 0 0 0 0 0 0 0 0 0 0 0
110
+ -4.1872 -1.5511 -9.0184 C 0 0 2 0 0 0 0 0 0 0 0 0
111
+ -3.1446 -2.1880 -9.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
112
+ -3.2577 -2.2259 -11.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
113
+ -5.4095 -1.0289 -9.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
114
+ -6.3850 -0.2664 -8.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
115
+ -6.7125 1.0685 -9.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ -6.9595 -0.8562 -7.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
117
+ -7.5761 1.7847 -8.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ -7.8347 -0.1356 -6.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ -8.1331 1.1839 -7.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ -2.0177 -2.6781 -9.3261 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ 11.8942 -0.8915 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
122
+ 10.8557 0.0611 1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
123
+ 11.6527 0.8472 2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
124
+ 9.8803 -2.1990 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
125
+ 8.6812 -2.4087 4.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
126
+ 6.8965 -0.9671 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
127
+ 6.1558 -2.1633 3.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
128
+ 7.7561 -0.4826 5.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
129
+ 6.0447 -0.7928 5.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
130
+ 7.0353 1.1662 3.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
131
+ 5.4611 1.0104 3.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
132
+ 6.4128 1.9279 6.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
133
+ 6.6678 3.0311 4.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
134
+ 8.9016 1.6095 4.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
135
+ 8.6307 1.5006 6.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ 8.7619 2.9960 5.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ 6.8050 -4.2487 4.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ 7.4533 -5.8660 1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ 6.7514 -7.2199 4.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ 8.4187 -6.7572 4.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ 6.7279 -8.5980 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ 8.3711 -8.0584 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ 7.5059 -9.6796 4.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ 9.1424 -9.0808 4.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ 7.7645 -10.9859 2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ 8.7633 -11.5304 3.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ 10.6154 -10.3086 2.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ 10.0412 -11.4150 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ 9.7214 -9.8113 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ 5.7047 -5.8336 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ 3.7097 -5.9353 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ 2.7672 -7.4760 1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ 1.6732 -6.3713 0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ 1.5810 -4.9374 2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ 2.5451 -6.1525 3.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ -0.1431 -6.6540 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ 0.8209 -7.9068 3.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ -0.9583 -6.0249 4.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ 1.9292 -8.0498 4.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ 1.6746 -7.9563 6.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ -0.3897 -7.2194 7.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ -1.3582 -6.1695 6.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ 1.7092 -4.2988 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ 3.3242 -2.0688 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ 0.3656 -2.7121 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ 0.9987 -1.2133 -1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ 3.6477 -2.0454 -3.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ -0.2365 -3.9633 -3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ 4.1886 -3.1682 -5.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ 0.3324 -5.0424 -5.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ 1.8885 -5.1591 -6.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ 2.2786 0.2400 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ 3.1386 1.0764 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ 4.2453 1.7578 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ 3.5437 3.2477 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ 2.0230 3.1772 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ 2.1354 3.8826 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ -0.7622 3.6757 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ 1.0888 6.0253 2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ -0.6642 6.0338 2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ 0.4316 5.8147 4.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ 1.2088 4.3104 4.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ -0.8851 4.0620 5.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ -1.8187 4.7180 4.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ -0.2093 2.4431 3.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ -4.0104 1.7658 4.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ -3.3365 3.3287 4.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ -2.7232 0.1189 3.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ -1.1417 0.5476 2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ -0.6181 6.1260 -3.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ 0.4699 5.2121 -2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ 0.2526 6.9366 -2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ -1.6697 5.5845 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ -3.3114 6.6840 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ -1.9299 7.7233 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ -1.9191 7.9747 -3.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ -3.4016 8.4508 -2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ -4.5678 7.2483 -4.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ -3.9748 5.7936 -3.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ -2.2930 7.0737 -5.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ -3.0245 2.7658 -1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ -4.3489 2.9702 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ -3.5411 5.3512 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ -4.8508 5.9157 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ -5.7346 3.7178 1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ -6.4651 5.2836 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ -6.7334 6.4144 3.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ -5.6503 6.3440 4.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ -6.1088 2.4814 -2.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ -6.1931 1.8389 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ -8.0687 1.7029 -2.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ -8.4232 0.6979 -1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ -8.0619 3.7275 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ -9.9645 3.1853 -2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ -10.6417 2.1026 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ -10.5248 3.8480 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ -9.3186 1.6622 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ -9.2616 3.4140 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ -7.7702 2.4709 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ -5.5455 -1.5547 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ -3.8061 0.8224 -2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ -1.9673 -0.9039 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ -3.1786 -2.1699 -2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ -3.8990 -1.3052 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ -2.4752 0.4336 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ -1.6645 0.7591 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ -3.3990 1.0738 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ -1.9710 -2.9831 -0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ -0.8947 -1.5993 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ -2.0772 -2.0998 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ -0.5013 -0.0657 -6.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ -0.7438 1.5930 -5.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ -1.0067 1.1597 -7.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ -1.9644 -0.5645 -4.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ -4.5376 1.4706 -6.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ -3.1953 2.2114 -7.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ -3.8029 2.4000 -4.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ -2.3245 3.0169 -5.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ -4.8118 3.9723 -6.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ -4.7756 4.3529 -4.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ -2.6155 5.1227 -6.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ -3.8380 0.4584 -8.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ -4.5037 -2.3310 -8.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ -5.0714 -0.3778 -10.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ -5.9349 -1.8674 -10.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ -6.3031 1.5518 -10.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ -6.7390 -1.8881 -7.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ -7.8156 2.8250 -8.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ -8.2848 -0.6187 -6.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ -8.8266 1.7379 -6.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
251
+ -1.3370 -1.9293 -9.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
252
+ -2.1959 -2.9133 -8.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
253
  1 2 2 0
254
  1 3 1 0
255
  4 1 1 0
 
316
  63 64 1 0
317
  71 63 1 0
318
  64 65 1 0
319
+ 64 66 1 1
320
  64 67 1 0
321
  67 68 1 0
322
  68 69 1 0
 
420
  42166 1 0
421
  44167 1 0
422
  45168 1 0
423
+ 46169 1 1
424
  49170 1 0
425
  49171 1 0
426
  50172 1 0
 
449
  69195 1 0
450
  70196 1 0
451
  71197 1 0
452
+ 72198 1 1
453
  75199 1 0
454
  75200 1 0
455
  76201 1 0
 
457
  79203 1 0
458
  79204 1 0
459
  80205 1 0
460
+ 81206 1 1
461
  84207 1 0
462
  84208 1 0
463
  85209 1 0
5zjy/5zjy_input_conf_9.sdf CHANGED
@@ -2,254 +2,254 @@
2
  RDKit 3D
3
 
4
  248250 0 0 0 0 0 0 0 0999 V2000
5
- 1.2389 -0.7387 -11.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 0.3496 -0.1534 -12.2618 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- 2.3437 -1.4846 -12.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 1.2925 -0.7575 -10.2692 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 0.3841 0.0577 -9.4832 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- 1.1547 0.6900 -8.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 2.3107 0.3739 -8.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- -0.8554 -0.7335 -9.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -0.5480 -1.8981 -8.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -1.8191 -2.4045 -7.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -1.5438 -3.0661 -6.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -1.1971 -2.0488 -5.0084 N 0 0 0 0 0 4 0 0 0 0 0 0
17
- 0.4389 1.6100 -7.5563 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- 0.9948 2.1393 -6.3147 C 0 0 2 0 0 0 0 0 0 0 0 0
19
- 0.9168 1.0100 -5.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.5049 -0.1201 -5.4858 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- 0.2681 3.4267 -5.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 0.3698 4.5494 -6.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -0.4197 5.8098 -6.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 0.2919 6.7550 -5.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1.3300 7.5378 -6.2943 N 0 0 0 0 0 4 0 0 0 0 0 0
26
- 1.3680 1.3542 -3.9732 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 2.0535 0.3981 -3.0819 C 0 0 2 0 0 0 0 0 0 0 0 0
28
- 1.6312 -1.0996 -3.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 0.4772 -1.5180 -3.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- 1.8870 0.9084 -1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.7935 0.2419 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 4.2776 0.5069 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 5.0654 0.0285 0.2455 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- 6.3689 0.3733 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- 6.9516 -0.2231 1.4064 N 0 0 0 0 0 4 0 0 0 0 0 0
36
- 6.9719 1.1913 -0.4308 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.6787 -1.9432 -3.4782 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- 2.5532 -3.3884 -3.7658 C 0 0 1 0 0 0 0 0 0 0 0 0
39
- 2.9097 -4.1556 -2.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- 3.8698 -4.9177 -2.3786 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 3.4774 -3.7451 -4.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 3.2131 -5.0907 -5.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
43
- 2.1070 -5.2921 -6.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- 4.1049 -6.1540 -5.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- 1.8809 -6.5368 -7.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- 3.8911 -7.3844 -5.9817 C 0 0 0 0 0 0 0 0 0 0 0 0
47
- 2.7804 -7.5737 -6.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- 2.6141 -8.7989 -7.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
49
- 2.0388 -3.9412 -1.4140 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- 2.4198 -4.4021 -0.0682 C 0 0 1 0 0 0 0 0 0 0 0 0
51
- 1.1938 -4.6521 0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
52
- 1.3070 -4.7320 2.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
53
- 3.3432 -3.3984 0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
54
- 4.3085 -2.8234 -0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
55
- -0.0035 -4.8217 0.1781 N 0 0 0 0 0 0 0 0 0 0 0 0
56
- -1.2239 -5.3587 0.8127 C 0 0 1 0 0 0 0 0 0 0 0 0
57
- -2.0675 -4.3845 1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
58
- -3.0347 -4.7517 2.3331 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- -1.0255 -6.7150 1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
60
- -0.4725 -7.8224 0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
61
- -1.3928 -8.1285 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- -0.8662 -9.2449 -1.3414 N 0 0 0 0 0 0 0 0 0 0 0 0
63
- -1.3892 -9.5659 -2.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- -2.0987 -8.7661 -3.2656 N 0 0 0 0 0 4 0 0 0 0 0 0
65
- -1.0473 -10.8033 -2.9547 N 0 0 0 0 0 0 0 0 0 0 0 0
66
- -4.2266 -1.2098 3.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
67
- -3.1325 -1.7514 3.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
68
- -2.6926 -1.9723 1.8557 C 0 0 2 0 0 0 0 0 0 0 0 0
69
- -3.9933 -2.1498 1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
70
- -1.7594 -3.0526 1.5258 N 0 0 0 0 0 0 0 0 0 0 0 0
71
- -2.0180 -0.6176 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
72
- -1.7265 -0.3887 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- -2.0747 1.0445 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- -3.5473 1.2275 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- -2.3175 -1.7506 4.4192 N 0 0 0 0 0 0 0 0 0 0 0 0
76
- -1.3400 -2.7249 4.9532 C 0 0 1 0 0 0 0 0 0 0 0 0
77
- -1.2127 -2.1799 6.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
78
- -2.1149 -2.3395 7.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
79
- -0.0016 -2.7933 4.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
80
- 1.1450 -3.5389 4.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- 0.8261 -4.9785 5.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- -0.2008 -5.5593 4.9013 O 0 0 0 0 0 0 0 0 0 0 0 0
83
- 1.7798 -5.6193 5.9667 N 0 0 0 0 0 0 0 0 0 0 0 0
84
- -0.2385 -1.2194 6.6085 N 0 0 0 0 0 0 0 0 0 0 0 0
85
- -0.6242 0.0880 7.1545 C 0 0 1 0 0 0 0 0 0 0 0 0
86
- 0.0015 1.0633 6.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
87
- 0.7541 0.6329 5.2456 O 0 0 0 0 0 0 0 0 0 0 0 0
88
- -0.1074 0.2558 8.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- -0.7332 1.3998 9.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- -2.2592 1.3381 9.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- -0.1664 1.3757 10.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- -0.3666 2.3812 6.1785 N 0 0 0 0 0 0 0 0 0 0 0 0
93
- 0.0623 3.3426 5.1596 C 0 0 1 0 0 0 0 0 0 0 0 0
94
- -0.5634 2.9266 3.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
95
- 0.1099 2.4930 2.8603 O 0 0 0 0 0 0 0 0 0 0 0 0
96
- 1.5933 3.5102 5.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
97
- 2.3020 4.2548 6.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- 3.7506 4.5531 5.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- 2.3130 3.4789 7.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- -3.6077 5.9832 2.4825 O 0 0 0 0 0 0 0 0 0 0 0 0
101
- -2.6944 5.2571 2.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
102
- -2.9146 4.0198 3.8146 C 0 0 2 0 0 0 0 0 0 0 0 0
103
- -2.9117 4.5823 5.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
104
- -1.9039 2.9655 3.5778 N 0 0 0 0 0 0 0 0 0 0 0 0
105
- -4.3497 3.4512 3.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
106
- -4.5690 2.5292 2.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- -4.1072 3.0591 0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0
108
- -4.3945 2.0647 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- -1.3792 5.5946 2.6262 N 0 0 0 0 0 0 0 0 0 0 0 0
110
- -1.0102 6.8786 2.0002 C 0 0 1 0 0 0 0 0 0 0 0 0
111
- -1.0838 6.7822 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
112
- -0.2308 7.1956 -0.3305 O 0 0 0 0 0 0 0 0 0 0 0 0
113
- 0.3636 7.3326 2.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
114
- 0.3902 8.8053 2.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
115
- 1.0616 9.7203 2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- -0.2592 9.2784 4.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
117
- 1.1011 11.0777 2.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- -0.2180 10.6409 4.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- 0.4693 11.5337 3.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- -2.2633 6.2671 -0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- 3.1045 -1.8307 -11.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
122
- 1.9226 -2.3480 -12.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
123
- 2.8232 -0.8178 -13.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
124
- 2.1503 -1.0659 -9.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
125
- 0.0419 0.8976 -10.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
126
- -1.3830 -1.1340 -9.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
127
- -1.5464 -0.0402 -8.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
128
- 0.2015 -1.5940 -7.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
129
- -0.0933 -2.7287 -8.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
130
- -2.3207 -3.1242 -8.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
131
- -2.5267 -1.5805 -7.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
132
- -2.4310 -3.5862 -5.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
133
- -0.7151 -3.7719 -6.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
134
- -0.8094 -2.4264 -4.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
135
- -0.4368 -1.4054 -5.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- -1.9856 -1.4417 -4.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- -0.5353 1.7618 -7.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- 2.0607 2.3524 -6.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- 0.6831 3.7953 -4.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- -0.7869 3.1993 -5.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- 1.4227 4.7911 -7.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- -0.0465 4.1852 -7.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- -1.3715 5.5014 -6.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- -0.6728 6.3572 -7.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- 0.7840 6.2343 -4.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- -0.4085 7.4919 -5.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- 1.8169 8.1810 -5.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- 2.0545 6.9493 -6.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- 0.9242 8.1174 -7.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- 1.7463 2.2882 -3.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- 3.1069 0.4745 -3.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- 2.0661 1.9906 -1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- 0.8493 0.7652 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- 2.5995 -0.8355 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- 2.5323 0.6248 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- 4.4299 1.5824 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- 4.6094 0.0023 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- 4.9038 -0.9620 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- 7.8180 0.2035 1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- 6.3113 -0.3244 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- 7.9452 1.2793 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- 3.6252 -1.5779 -3.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- 1.5065 -3.6126 -4.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- 4.5279 -3.6791 -4.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- 3.3606 -2.9894 -5.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- 1.4216 -4.4781 -6.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- 4.9825 -6.0300 -4.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- 1.0197 -6.6764 -7.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- 4.5954 -8.2041 -5.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- 1.7862 -8.8049 -7.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- 1.5304 -3.0616 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- 2.9379 -5.3608 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- 2.7593 -2.5708 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- 3.8745 -3.8710 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- 4.8388 -3.5647 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- 0.0813 -4.9489 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- -1.8934 -5.5166 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- -1.9776 -7.0587 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- -0.3526 -6.5999 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- -0.3422 -8.7283 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- 0.5275 -7.5534 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- -2.3967 -8.3651 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- -1.4538 -7.2519 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- -0.5411 -10.0209 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- -2.3437 -9.2490 -4.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- -0.9195 -11.5010 -2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- -1.5558 -11.1793 -3.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- -4.5950 -1.2317 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- -4.6309 -2.9358 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- -3.7972 -2.4330 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- -0.8486 -2.8323 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- -1.0673 -0.5212 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- -2.6406 0.2026 1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- -2.2409 -1.1048 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- -0.6556 -0.5607 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- -1.6713 1.7628 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- -1.5634 1.2442 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- -3.9693 0.5826 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- -2.9428 -1.4774 5.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- -1.8269 -3.7082 4.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- 0.3363 -1.7773 3.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- -0.1661 -3.2840 3.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- 1.4288 -3.0329 5.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- 2.0309 -3.5153 4.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- 2.7119 -5.2637 6.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- 1.5807 -6.5722 6.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- 0.3958 -1.0916 5.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- -1.7141 0.1765 7.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- -0.2760 -0.6839 9.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- 0.9828 0.4036 8.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- -0.4481 2.3633 8.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- -2.7094 1.5687 8.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- -2.6046 0.3423 9.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- -2.6560 2.0607 10.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- -0.5428 2.2277 11.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- -0.4586 0.4574 11.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- 0.9247 1.4376 10.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- -1.0542 2.6736 6.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- -0.3388 4.3137 5.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- 1.7679 4.0914 4.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- 2.0906 2.5427 4.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- 1.7985 5.2154 6.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- 3.7825 5.1316 4.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- 4.3081 3.6246 5.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- 4.2698 5.1266 6.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- 2.8882 4.0065 8.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- 2.7498 2.4841 7.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- 1.3051 3.3645 7.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- -2.8223 3.7864 5.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -3.8536 5.1111 5.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- -2.1218 5.3227 5.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- -2.0510 2.5033 2.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- -4.6462 2.8675 4.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- -5.0722 4.2840 3.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- -4.0910 1.5673 2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- -5.6472 2.3105 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- -3.0470 3.3094 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- -4.6413 3.9931 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- -5.4453 2.0252 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- -0.7190 4.8397 2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- -1.7816 7.6041 2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- 1.1693 7.0929 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- 0.6255 6.7969 3.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- 1.5727 9.3821 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- -0.7941 8.5985 4.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- 1.6390 11.7806 1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- -0.7161 10.9929 5.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- 0.5029 12.5857 3.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- -2.4655 6.4380 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- -3.0686 6.2671 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
251
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
252
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
253
  1 2 2 0
254
  1 3 1 0
255
  4 1 1 0
@@ -316,7 +316,7 @@
316
  63 64 1 0
317
  71 63 1 0
318
  64 65 1 0
319
- 64 66 1 1
320
  64 67 1 0
321
  67 68 1 0
322
  68 69 1 0
@@ -350,7 +350,7 @@
350
  97 96 2 0
351
  98 97 1 0
352
  97105 1 0
353
- 98 99 1 1
354
  98100 1 0
355
  98101 1 0
356
  101102 1 0
@@ -411,7 +411,7 @@
411
  32157 1 0
412
  32158 1 0
413
  33159 1 0
414
- 34160 1 6
415
  37161 1 0
416
  37162 1 0
417
  39163 1 0
@@ -420,12 +420,12 @@
420
  42166 1 0
421
  44167 1 0
422
  45168 1 0
423
- 46169 1 6
424
  49170 1 0
425
  49171 1 0
426
  50172 1 0
427
  51173 1 0
428
- 52174 1 6
429
  55175 1 0
430
  55176 1 0
431
  56177 1 0
 
2
  RDKit 3D
3
 
4
  248250 0 0 0 0 0 0 0 0999 V2000
5
+ 10.6132 -6.4430 -1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 9.9758 -7.2511 -1.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 12.0898 -6.5740 -2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 10.0238 -5.3510 -2.5518 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 8.5957 -5.1019 -2.4194 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ 8.1254 -4.0821 -3.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 8.8222 -3.1536 -3.8633 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 8.1851 -4.6894 -0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 9.1203 -3.6686 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 9.0858 -3.8125 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 10.1799 -2.9894 1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 10.2106 -3.2983 3.3298 N 0 0 0 0 0 4 0 0 0 0 0 0
17
+ 6.8367 -4.2814 -3.9184 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 6.2624 -3.5841 -5.0818 C 0 0 2 0 0 0 0 0 0 0 0 0
19
+ 5.0718 -2.7165 -4.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 4.0345 -2.5935 -5.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 5.8892 -4.6356 -6.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 5.4608 -4.1283 -7.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 6.5355 -3.3428 -8.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 6.0597 -3.0131 -9.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 7.1204 -2.2805 -10.4259 N 0 0 0 0 0 4 0 0 0 0 0 0
26
+ 5.3113 -1.9739 -3.4784 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 4.3987 -0.9284 -3.0237 C 0 0 2 0 0 0 0 0 0 0 0 0
28
+ 5.1897 0.1150 -2.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 6.2672 -0.1494 -1.6821 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 3.2035 -1.5002 -2.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.6040 -2.1309 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 2.5161 -3.0092 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 1.3046 -2.2536 0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 0.5571 -2.3845 1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 0.8573 -3.2149 2.1514 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ -0.5555 -1.6679 1.2453 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 4.5820 1.3490 -2.1405 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 5.0966 2.4252 -1.2743 C 0 0 2 0 0 0 0 0 0 0 0 0
39
+ 4.3571 2.2864 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 3.5454 1.3842 0.3054 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 4.8487 3.7712 -1.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 5.5367 4.9797 -1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 6.9320 5.0365 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 4.7668 6.0852 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 7.5406 6.1628 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 5.3784 7.2048 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 6.7579 7.2349 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 7.3008 8.3589 0.2855 O 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 4.7044 3.2085 1.0577 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 3.8638 3.3731 2.2502 C 0 0 2 0 0 0 0 0 0 0 0 0
51
+ 2.6044 4.2042 1.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 2.3550 4.5238 0.7082 O 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 4.6404 4.0649 3.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 3.9284 3.9391 4.6142 O 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 1.7758 4.5005 2.9376 N 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 0.3278 4.6977 2.7940 C 0 0 2 0 0 0 0 0 0 0 0 0
57
+ -0.2992 3.2767 2.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 0.3085 2.2977 2.2805 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -0.0676 5.5946 1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -1.4638 6.2196 1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -1.6850 7.3436 2.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -0.6832 8.4276 2.6806 N 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -0.1192 9.1292 1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -0.4232 8.9664 0.3988 N 0 0 0 0 0 4 0 0 0 0 0 0
65
+ 0.7970 10.0562 2.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -2.7848 -0.0636 1.8219 O 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -2.4721 1.1204 1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -2.3354 1.8864 3.2447 C 0 0 2 0 0 0 0 0 0 0 0 0
69
+ -3.7742 2.2407 3.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -1.6252 3.1956 3.0806 N 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -1.6016 1.0197 4.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -2.3625 -0.1353 5.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -1.7444 -1.5099 4.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -2.1399 -2.5824 5.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -2.3472 1.8903 0.7477 N 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -2.8610 1.5422 -0.5828 C 0 0 2 0 0 0 0 0 0 0 0 0
77
+ -2.4497 0.1208 -1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -1.3562 -0.3856 -0.8038 O 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -2.4115 2.6194 -1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -3.5607 3.5198 -2.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -3.1576 4.9731 -2.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -2.3347 5.5259 -1.4623 O 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -3.8444 5.6669 -3.1387 N 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -3.3664 -0.6192 -1.7957 N 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -4.1446 -0.1100 -2.9321 C 0 0 2 0 0 0 0 0 0 0 0 0
86
+ -5.4231 -0.8872 -3.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -5.6811 -1.1030 -4.5264 O 0 0 0 0 0 0 0 0 0 0 0 0
88
+ -3.2172 0.0751 -4.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -2.2292 -1.0740 -4.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -2.9074 -2.4055 -4.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -1.3287 -0.6727 -5.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -6.4126 -1.1969 -2.4643 N 0 0 0 0 0 0 0 0 0 0 0 0
93
+ -6.5199 -1.3058 -1.0055 C 0 0 2 0 0 0 0 0 0 0 0 0
94
+ -6.5714 -2.8401 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
95
+ -6.8584 -3.6309 -1.6369 O 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -7.8617 -0.6991 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
97
+ -8.0735 0.8247 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ -8.2942 1.2972 -2.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ -6.9650 1.6349 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ -5.7701 -0.7399 2.7270 O 0 0 0 0 0 0 0 0 0 0 0 0
101
+ -6.3522 -1.7728 2.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -5.6289 -2.9582 1.6834 C 0 0 2 0 0 0 0 0 0 0 0 0
103
+ -4.2105 -2.6035 1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
104
+ -6.4120 -3.3993 0.5059 N 0 0 0 0 0 0 0 0 0 0 0 0
105
+ -5.5509 -4.1619 2.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
106
+ -4.8888 -3.8734 4.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ -3.3901 -4.1969 4.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
108
+ -2.8230 -3.7139 5.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ -7.6801 -2.0004 2.6883 N 0 0 0 0 0 0 0 0 0 0 0 0
110
+ -8.4128 -1.2043 3.6788 C 0 0 2 0 0 0 0 0 0 0 0 0
111
+ -8.3326 -1.9205 5.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
112
+ -7.7214 -2.9693 5.2217 O 0 0 0 0 0 0 0 0 0 0 0 0
113
+ -9.8523 -0.9051 3.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
114
+ -10.7138 -2.1153 2.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
115
+ -10.8465 -2.6055 1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ -11.4057 -2.7557 3.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
117
+ -11.6553 -3.7086 1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ -12.2184 -3.8613 3.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ -12.3429 -4.3387 2.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ -8.9365 -1.2957 6.1024 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ 12.5571 -7.0877 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
122
+ 12.5573 -5.5898 -2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
123
+ 12.2521 -7.1537 -3.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
124
+ 10.5662 -4.7486 -3.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
125
+ 8.0906 -6.0486 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
126
+ 7.1597 -4.2966 -0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
127
+ 8.1588 -5.6033 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
128
+ 10.1545 -3.8014 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
129
+ 8.8263 -2.6533 -0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
130
+ 8.0997 -3.5128 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
131
+ 9.2222 -4.8671 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
132
+ 11.1747 -3.2373 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
133
+ 10.0032 -1.9160 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
134
+ 9.3334 -3.0517 3.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
135
+ 10.9698 -2.7861 3.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ 10.3861 -4.2986 3.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ 6.2793 -5.0283 -3.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ 7.0163 -2.9030 -5.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ 6.7476 -5.3078 -6.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ 5.0802 -5.2674 -5.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ 5.1899 -5.0091 -8.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ 4.5503 -3.5266 -7.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ 6.7635 -2.4137 -7.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ 7.4623 -3.9294 -8.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ 5.8441 -3.9138 -10.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ 5.1777 -2.3671 -9.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ 7.3711 -1.3949 -9.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ 7.9793 -2.8392 -10.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ 6.8081 -2.0467 -11.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ 6.2530 -1.9701 -3.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ 4.0143 -0.4248 -3.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ 2.4838 -0.6969 -2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ 2.6906 -2.2448 -2.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ 3.8584 -1.3362 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ 4.5023 -2.7521 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ 2.9235 -3.4793 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ 2.2290 -3.7967 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ 0.9875 -1.5087 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ 1.6961 -3.7676 2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ 0.2578 -3.2698 2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ -1.2278 -1.7351 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ -0.8592 -1.0448 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ 3.5840 1.3837 -2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ 6.1643 2.2561 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ 5.1820 3.6984 -3.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ 3.7639 3.9507 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ 7.5628 4.2128 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ 3.6865 6.0813 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ 8.6228 6.1874 -0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ 4.7795 8.0583 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ 8.2623 8.2332 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ 5.1532 4.0555 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ 3.5092 2.3919 2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ 4.7915 5.1303 3.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ 5.6214 3.5943 3.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ 4.5184 4.2839 5.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ 2.0849 4.1121 3.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ 0.0105 5.1522 3.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ 0.6710 6.3963 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ -0.0222 4.9936 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ -1.6857 6.5972 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ -2.2119 5.4390 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ -1.7153 6.9174 3.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ -2.6628 7.8092 2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ -0.4131 8.7228 3.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ -1.1525 8.3393 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ 0.0649 9.4745 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ 1.3045 10.5678 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ 1.0025 10.3171 2.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ -3.7984 2.6727 4.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ -4.2155 2.9783 2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ -4.4377 1.3709 3.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ -1.9475 3.9218 3.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ -1.2720 1.6954 5.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ -0.6772 0.6244 3.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ -2.3311 0.0442 6.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ -3.4184 -0.1623 4.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ -2.0392 -1.7976 3.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ -0.6481 -1.4446 4.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ -1.8302 -2.4067 6.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ -1.7623 2.7167 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ -3.9474 1.5221 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ -1.5996 3.2213 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ -1.9502 2.1671 -2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ -4.4032 3.4975 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ -3.9340 3.1559 -3.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ -3.6774 6.6578 -3.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ -4.5600 5.2578 -3.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ -3.0416 -1.5675 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ -4.5142 0.8827 -2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ -3.8159 0.3011 -5.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ -2.6151 0.9755 -4.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ -1.5680 -1.2256 -3.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ -3.5840 -2.3168 -5.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ -3.4781 -2.7765 -3.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ -2.1630 -3.1721 -5.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ -1.9106 -0.5202 -6.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ -0.7891 0.2559 -5.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ -0.5806 -1.4480 -5.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ -7.1175 -1.7516 -2.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ -5.6673 -0.8321 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ -8.0242 -0.9503 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ -8.6846 -1.2005 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ -9.0026 1.0442 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ -7.3650 1.3064 -2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ -8.6898 2.3198 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ -9.0208 0.6611 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ -7.2388 2.6958 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ -6.0393 1.5617 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ -6.7754 1.2922 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ -4.1917 -1.7964 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ -3.6209 -2.2675 2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ -3.7021 -3.4621 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ -6.5217 -4.4064 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ -5.0504 -5.0141 2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ -6.5717 -4.5095 2.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ -5.0712 -2.8357 4.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ -5.3952 -4.4984 4.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ -3.2469 -5.2823 4.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ -2.8312 -3.7797 3.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ -3.0337 -4.3654 6.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ -8.0461 -2.9384 2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ -7.8865 -0.2491 3.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ -10.3654 -0.2859 3.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ -9.8125 -0.2897 2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ -10.3357 -2.1223 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ -11.3406 -2.4029 5.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ -11.7682 -4.0765 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ -12.7564 -4.3501 4.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ -12.9801 -5.1982 2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
251
+ -8.9669 -1.7946 6.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
252
+ -9.5132 -0.4664 6.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
253
  1 2 2 0
254
  1 3 1 0
255
  4 1 1 0
 
316
  63 64 1 0
317
  71 63 1 0
318
  64 65 1 0
319
+ 64 66 1 6
320
  64 67 1 0
321
  67 68 1 0
322
  68 69 1 0
 
350
  97 96 2 0
351
  98 97 1 0
352
  97105 1 0
353
+ 98 99 1 6
354
  98100 1 0
355
  98101 1 0
356
  101102 1 0
 
411
  32157 1 0
412
  32158 1 0
413
  33159 1 0
414
+ 34160 1 1
415
  37161 1 0
416
  37162 1 0
417
  39163 1 0
 
420
  42166 1 0
421
  44167 1 0
422
  45168 1 0
423
+ 46169 1 1
424
  49170 1 0
425
  49171 1 0
426
  50172 1 0
427
  51173 1 0
428
+ 52174 1 1
429
  55175 1 0
430
  55176 1 0
431
  56177 1 0
5zjz/5zjz_input_conf_0.sdf CHANGED
@@ -2,278 +2,278 @@
2
  RDKit 3D
3
 
4
  272276 0 0 0 0 0 0 0 0999 V2000
5
- 2.7664 3.7969 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 3.7833 3.4952 1.5970 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- 2.3352 5.2196 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 1.8891 2.8626 0.4644 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 1.9588 1.4599 0.8722 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- 1.4556 1.3308 2.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 1.0532 2.2812 3.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- 3.3429 0.7927 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 4.0811 1.0186 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 3.4566 0.2461 -1.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 4.3910 0.2307 -2.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 3.8175 -0.6632 -4.0002 N 0 0 0 0 0 4 0 0 0 0 0 0
17
- 1.4496 0.0514 2.8403 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1.6668 -0.1842 4.2674 C 0 0 2 0 0 0 0 0 0 0 0 0
19
- 2.8256 -1.1953 4.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.1745 -1.7533 3.2595 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- 0.3872 -0.6207 4.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -0.4293 -1.7552 4.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 0.0661 -3.1627 4.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -0.3171 -3.6387 6.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -1.6239 -4.3347 6.0290 N 0 0 0 0 0 4 0 0 0 0 0 0
26
- 3.4045 -1.5091 5.5201 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 4.7558 -2.1195 5.5454 C 0 0 2 0 0 0 0 0 0 0 0 0
28
- 4.8573 -3.6207 5.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 5.6105 -4.4251 5.6356 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- 5.4143 -1.9692 6.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 5.6386 -0.5188 7.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 6.2539 -0.4364 8.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 7.6716 -0.8242 8.8505 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- 8.7244 0.0166 8.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- 8.5727 1.2860 8.3449 N 0 0 0 0 0 4 0 0 0 0 0 0
36
- 9.9555 -0.4267 8.9777 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 4.2106 -3.9804 3.9197 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- 4.6016 -5.1170 3.0775 C 0 0 2 0 0 0 0 0 0 0 0 0
39
- 4.0983 -4.8553 1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- 3.2591 -3.9968 1.3427 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 4.2422 -6.5011 3.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 2.8127 -6.6756 4.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
43
- 2.5008 -6.6396 5.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- 1.7830 -6.8859 3.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- 1.1920 -6.8264 5.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- 0.4692 -7.0681 3.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
47
- 0.1831 -7.0137 4.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- -1.1093 -7.0483 5.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
49
- 4.7293 -5.5771 0.6177 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- 4.9070 -4.8910 -0.6827 C 0 0 2 0 0 0 0 0 0 0 0 0
51
- 3.6477 -4.6901 -1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
52
- 3.5730 -3.7574 -2.3806 O 0 0 0 0 0 0 0 0 0 0 0 0
53
- 5.9965 -5.5856 -1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
54
- 5.5640 -6.8382 -2.0442 O 0 0 0 0 0 0 0 0 0 0 0 0
55
- 2.6825 -5.6670 -1.4502 N 0 0 0 0 0 0 0 0 0 0 0 0
56
- 1.5205 -5.8007 -2.3453 C 0 0 2 0 0 0 0 0 0 0 0 0
57
- 0.5219 -4.6404 -2.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
58
- -0.0910 -4.4973 -1.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- 0.7311 -7.1047 -2.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
60
- 1.4762 -8.4393 -2.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
61
- 1.8489 -8.8476 -3.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- 0.6778 -8.9953 -4.4929 N 0 0 0 0 0 0 0 0 0 0 0 0
63
- -0.1139 -10.0834 -4.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- 0.0416 -11.1804 -3.8794 N 0 0 0 0 0 4 0 0 0 0 0 0
65
- -1.1033 -10.0609 -5.5233 N 0 0 0 0 0 0 0 0 0 0 0 0
66
- -2.1014 -3.3545 -3.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
67
- 0.3298 -3.8410 -3.2569 N 0 0 0 0 0 0 0 0 0 0 0 0
68
- -2.2498 -4.5713 -3.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
69
- -0.6549 -2.7147 -3.3366 C 0 0 1 0 0 0 0 0 0 0 0 0
70
- -0.3748 -2.0094 -4.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
71
- 0.1023 0.5089 -4.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
72
- -0.3728 1.7974 -5.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- -0.9376 -0.6019 -4.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- -0.4245 -1.7632 -2.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- -3.1671 -2.4648 -3.3057 N 0 0 0 0 0 0 0 0 0 0 0 0
76
- -4.4211 -2.6196 -2.5194 C 0 0 2 0 0 0 0 0 0 0 0 0
77
- -4.0909 -1.9346 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
78
- -3.1537 -1.1117 -1.1341 O 0 0 0 0 0 0 0 0 0 0 0 0
79
- -5.0967 -3.9825 -2.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
80
- -4.5391 -5.0155 -1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- -5.6276 -5.9292 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- -6.7748 -5.5688 -0.7871 O 0 0 0 0 0 0 0 0 0 0 0 0
83
- -5.2074 -7.1808 -0.6491 N 0 0 0 0 0 0 0 0 0 0 0 0
84
- -4.7885 -2.0728 -0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0
85
- -6.2495 -1.9242 0.1512 C 0 0 2 0 0 0 0 0 0 0 0 0
86
- -6.5055 -0.4155 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
87
- -7.3968 -0.0460 1.2569 O 0 0 0 0 0 0 0 0 0 0 0 0
88
- -6.6348 -2.8375 1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- -8.0615 -3.4333 1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- -9.1712 -2.4212 1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- -8.1111 -4.5155 2.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- -5.6626 0.5048 -0.0935 N 0 0 0 0 0 0 0 0 0 0 0 0
93
- -5.8927 1.9560 -0.0119 C 0 0 2 0 0 0 0 0 0 0 0 0
94
- -4.8030 2.6330 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
95
- -4.2881 2.0199 -1.8315 O 0 0 0 0 0 0 0 0 0 0 0 0
96
- -5.9691 2.5341 1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
97
- -4.7323 2.2995 2.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- -4.6445 0.9025 2.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- -4.7665 3.3146 3.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- -3.6760 6.1164 -1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
101
- -4.7420 4.0024 -0.8170 N 0 0 0 0 0 0 0 0 0 0 0 0
102
- -4.6910 6.2947 -2.2992 O 0 0 0 0 0 0 0 0 0 0 0 0
103
- -3.4533 4.7793 -0.8124 C 0 0 1 0 0 0 0 0 0 0 0 0
104
- -2.2167 4.0261 -1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
105
- -0.8629 3.1244 -3.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
106
- -0.7552 2.9110 -4.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- -2.1480 3.8662 -2.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
108
- -3.1425 5.1427 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- -2.6573 7.0426 -1.5100 N 0 0 0 0 0 0 0 0 0 0 0 0
110
- -2.5889 8.2604 -2.3350 C 0 0 2 0 0 0 0 0 0 0 0 0
111
- -1.6267 7.9658 -3.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
112
- -0.8971 6.9672 -3.5320 O 0 0 0 0 0 0 0 0 0 0 0 0
113
- -2.1239 9.4720 -1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
114
- -0.8489 9.2395 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
115
- -0.9224 8.8470 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- 0.4095 9.3655 -1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
117
- 0.2400 8.6122 1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- 1.5760 9.1204 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- 1.4858 8.7469 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- -1.6473 8.8859 -4.5359 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- -0.9720 8.6438 -5.8172 C 0 0 2 0 0 0 0 0 0 0 0 0
122
- -0.2837 9.9638 -6.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
123
- -0.7719 11.0628 -5.9642 O 0 0 0 0 0 0 0 0 0 0 0 0
124
- -1.9599 8.2539 -6.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
125
- -2.7725 7.0263 -6.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
126
- -3.8383 6.9578 -5.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
127
- -2.6732 5.7433 -7.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
128
- -4.3127 5.6790 -5.7662 N 0 0 0 0 0 0 0 0 0 0 0 0
129
- -3.6247 4.9162 -6.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
130
- -1.8490 5.1873 -8.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
131
- -3.8201 3.5742 -7.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
132
- -2.0409 3.8600 -8.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
133
- -3.0211 3.0650 -8.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
134
- 0.8658 9.8620 -6.9291 N 0 0 0 0 0 0 0 0 0 0 0 0
135
- 1.8634 5.5991 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- 3.2154 5.8249 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- 1.6232 5.3075 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- 0.9556 3.2205 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- 1.2400 0.9384 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- 3.9908 1.1211 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- 3.2444 -0.2915 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- 5.1119 0.6664 -0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- 4.1580 2.0817 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- 2.4942 0.6952 -2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- 3.2584 -0.7890 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- 4.4900 1.2200 -3.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- 5.3818 -0.1694 -2.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- 4.4307 -0.7528 -4.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- 3.6514 -1.6276 -3.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- 2.9033 -0.3283 -4.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- 1.7974 -0.6964 2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- 2.0457 0.7388 4.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- 0.6221 -0.8719 6.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- -0.2665 0.2604 5.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- -1.4723 -1.6598 4.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- -0.4577 -1.6253 3.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- -0.3299 -3.8598 3.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- 1.1549 -3.2072 4.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- -0.4041 -2.8246 6.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- 0.4021 -4.3592 6.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- -1.8694 -4.7270 6.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- -1.6045 -5.1513 5.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- -2.3976 -3.6987 5.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- 3.1996 -0.8392 6.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- 5.3606 -1.5510 4.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- 4.8011 -2.4875 7.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- 6.3899 -2.4684 6.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- 4.6795 0.0049 7.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- 6.2725 0.0091 6.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- 5.7178 -1.0934 9.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- 6.1619 0.5788 9.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- 7.8967 -1.7588 9.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- 7.6429 1.6796 8.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- 9.3542 1.9183 8.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- 10.7611 0.1916 8.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- 10.1491 -1.3737 9.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- 3.6868 -3.2460 3.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- 5.7038 -5.0655 3.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- 4.4722 -7.2782 2.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- 4.9024 -6.7338 4.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- 3.2950 -6.4854 6.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- 2.0078 -6.9418 2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- 0.9756 -6.8278 6.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- -0.3202 -7.2317 2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- -1.5146 -7.8387 4.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- 5.5776 -6.0396 0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- 5.2649 -3.8797 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- 6.3486 -4.9415 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- 6.8693 -5.7884 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- 6.3555 -7.2422 -2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- 2.7310 -6.2443 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- 1.8980 -5.7931 -3.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- -0.1667 -7.1265 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- 0.3737 -7.0561 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- 2.3804 -8.4322 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- 0.8268 -9.2227 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- 2.5091 -8.1015 -4.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- 2.4026 -9.8029 -3.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- 0.5535 -8.2843 -5.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- 0.7649 -11.2396 -3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- -0.5229 -12.0050 -4.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- -1.3497 -9.2481 -6.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- -1.6900 -10.8922 -5.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- 0.5327 -4.2806 -4.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- 0.7149 -1.9597 -4.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- -0.7454 -2.6705 -5.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- 1.0312 0.2420 -5.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- 0.3579 0.6162 -3.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- -0.3998 1.8423 -6.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- -1.8163 -0.3656 -4.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- -1.2869 -0.5983 -6.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- -0.7724 -2.2142 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- 0.6405 -1.5138 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- -0.9618 -0.8168 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- -2.8881 -1.4987 -3.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- -5.1102 -1.9309 -3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- -5.0671 -4.4279 -3.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- -6.1603 -3.8217 -2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- -3.7809 -5.6403 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- -4.0694 -4.5484 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- -4.2473 -7.4535 -0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- -5.9067 -7.8214 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- -4.2876 -1.5650 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- -6.7724 -2.1722 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- -5.9458 -3.6927 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- -6.4505 -2.3147 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- -8.2438 -3.8998 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- -10.1158 -2.9577 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- -9.3348 -1.7366 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -8.9880 -1.8529 2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- -7.4240 -5.3347 2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- -7.8657 -4.1079 3.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- -9.1193 -4.9493 2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- -5.1492 0.2324 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- -6.8509 2.1385 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- -6.1384 3.6144 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- -6.8668 2.1595 1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- -3.8300 2.4754 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- -5.5619 0.6077 3.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- -3.8369 0.8483 3.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- -4.4028 0.1608 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- -3.8430 3.2475 4.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- -4.8371 4.3523 3.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- -5.6146 3.1495 4.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- -5.3228 4.4075 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- -1.3179 4.5803 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- -2.1181 3.0508 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- -0.8280 2.1705 -2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- 0.0035 3.7150 -2.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- -1.0591 3.7684 -5.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
251
- -2.1101 4.8617 -3.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
252
- -3.0357 3.3791 -3.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
253
- -2.8178 4.2717 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
254
- -2.3273 5.8804 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
255
- -4.0150 5.5858 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
256
- -1.7348 6.6742 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
257
- -3.5792 8.4642 -2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
258
- -2.9192 9.7549 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
259
- -1.9798 10.3492 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
260
- -1.8892 8.7484 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
261
- 0.4987 9.6729 -2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
262
- 0.1738 8.3335 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
263
- 2.5432 9.2384 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
264
- 2.3918 8.5740 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
265
- -2.1784 9.7451 -4.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
266
- -0.2114 7.8635 -5.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
267
- -1.3876 8.1186 -7.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
268
- -2.6452 9.0888 -7.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
269
- -4.2966 7.7020 -5.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
270
- -5.0860 5.3571 -5.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
271
- -1.1061 5.7874 -8.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
272
- -4.5679 2.9567 -6.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
273
- -1.4489 3.4496 -9.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
274
- -3.1653 2.0383 -8.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
275
- 1.2919 10.7217 -7.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
276
- 1.2155 8.9831 -7.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
277
  1 2 2 0
278
  1 3 1 0
279
  4 1 1 0
@@ -339,7 +339,7 @@
339
  62 64 2 0
340
  62 65 1 0
341
  71 62 1 0
342
- 65 63 1 1
343
  65 66 1 0
344
  65 70 1 0
345
  66 69 1 0
@@ -376,7 +376,7 @@
376
  96105 1 0
377
  97 99 1 0
378
  99100 1 0
379
- 99104 1 1
380
  100103 1 0
381
  102101 1 0
382
  101103 1 0
@@ -425,7 +425,7 @@
425
  12145 1 0
426
  12146 1 0
427
  13147 1 0
428
- 14148 1 1
429
  17149 1 0
430
  17150 1 0
431
  18151 1 0
@@ -438,7 +438,7 @@
438
  21158 1 0
439
  21159 1 0
440
  22160 1 0
441
- 23161 1 6
442
  26162 1 0
443
  26163 1 0
444
  27164 1 0
@@ -451,7 +451,7 @@
451
  32171 1 0
452
  32172 1 0
453
  33173 1 0
454
- 34174 1 6
455
  37175 1 0
456
  37176 1 0
457
  39177 1 0
@@ -460,12 +460,12 @@
460
  42180 1 0
461
  44181 1 0
462
  45182 1 0
463
- 46183 1 1
464
  49184 1 0
465
  49185 1 0
466
  50186 1 0
467
  51187 1 0
468
- 52188 1 6
469
  55189 1 0
470
  55190 1 0
471
  56191 1 0
@@ -489,7 +489,7 @@
489
  70209 1 0
490
  70210 1 0
491
  71211 1 0
492
- 72212 1 6
493
  75213 1 0
494
  75214 1 0
495
  76215 1 0
@@ -497,7 +497,7 @@
497
  79217 1 0
498
  79218 1 0
499
  80219 1 0
500
- 81220 1 6
501
  84221 1 0
502
  84222 1 0
503
  85223 1 0
@@ -539,7 +539,7 @@
539
  114259 1 0
540
  115260 1 0
541
  116261 1 0
542
- 117262 1 1
543
  120263 1 0
544
  120264 1 0
545
  122265 1 0
 
2
  RDKit 3D
3
 
4
  272276 0 0 0 0 0 0 0 0999 V2000
5
+ 3.2482 -2.8249 -7.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 2.2926 -3.4747 -7.7203 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 4.6023 -2.8566 -7.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 3.1714 -2.0250 -6.1789 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 1.8832 -1.6746 -5.5909 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ 1.6547 -0.1860 -5.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 2.5810 0.6149 -5.9741 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 1.8637 -1.8438 -4.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 2.6819 -3.0182 -3.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.1669 -4.3978 -3.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 3.2133 -5.4974 -3.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 3.6486 -5.6221 -2.3793 N 0 0 0 0 0 4 0 0 0 0 0 0
17
+ 0.3330 0.1719 -6.1672 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 0.0683 1.3817 -6.9692 C 0 0 2 0 0 0 0 0 0 0 0 0
19
+ 0.5180 2.7018 -6.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.9000 3.6679 -6.9279 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -1.4467 1.4702 -7.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -1.8464 2.3268 -8.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -3.3260 2.7382 -8.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -3.8680 3.4762 -9.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -4.2235 2.5002 -10.6306 N 0 0 0 0 0 4 0 0 0 0 0 0
26
+ 0.2758 2.7416 -4.9085 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -0.0594 3.9680 -4.1605 C 0 0 2 0 0 0 0 0 0 0 0 0
28
+ -1.5944 4.1202 -4.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -2.1203 4.3901 -5.4022 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 0.6906 5.2225 -4.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 0.5082 6.4156 -3.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 1.0408 7.7066 -4.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.5101 7.7481 -4.3695 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 3.2813 7.4448 -5.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 2.7970 6.9070 -6.5359 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ 4.5938 7.6768 -5.3562 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -2.3323 3.7661 -3.2061 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -3.7827 3.5096 -3.2636 C 0 0 2 0 0 0 0 0 0 0 0 0
39
+ -3.9985 2.1185 -3.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -4.0476 1.8976 -5.1077 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -4.6104 4.5894 -3.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -6.0237 4.6212 -3.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -6.2896 5.3468 -2.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -7.0577 3.8840 -4.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -7.5683 5.3327 -1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -8.3368 3.8759 -3.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -8.5786 4.5968 -2.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -9.8005 4.6148 -1.7071 O 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -3.9600 1.0877 -2.9857 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -4.0719 -0.3287 -3.3811 C 0 0 2 0 0 0 0 0 0 0 0 0
51
+ -4.3798 -1.1081 -2.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -4.3658 -0.5594 -0.9960 O 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -2.7470 -0.8085 -4.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -2.6929 -2.2183 -4.2273 O 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -4.6437 -2.4566 -2.2528 N 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -4.4597 -3.3143 -1.0781 C 0 0 2 0 0 0 0 0 0 0 0 0
57
+ -2.9273 -3.5047 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -2.1191 -3.1304 -1.7386 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -5.2591 -4.6155 -1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -5.0834 -5.4709 -2.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -5.8145 -6.8121 -2.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -5.8971 -7.5645 -3.4887 N 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -6.5680 -8.7289 -3.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -7.1482 -9.3348 -2.5880 N 0 0 0 0 0 4 0 0 0 0 0 0
65
+ -6.6787 -9.2890 -4.8283 N 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -1.1363 -5.3295 1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -2.5672 -4.0713 0.3129 N 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -1.8210 -6.3096 1.4252 O 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -1.2264 -4.0072 0.9750 C 0 0 1 0 0 0 0 0 0 0 0 0
70
+ -1.1548 -2.6882 1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -3.1345 -1.2901 2.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -3.8423 -0.8884 3.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -2.2346 -2.5178 2.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -0.0818 -4.0406 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -0.3007 -5.5927 2.8225 N 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 0.6163 -4.8502 3.7300 C 0 0 2 0 0 0 0 0 0 0 0 0
77
+ 2.0143 -4.6204 3.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 2.3134 -5.1024 1.9812 O 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 0.7422 -5.6826 5.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -0.5223 -5.7059 5.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -0.3085 -6.5549 7.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 0.6186 -7.3448 7.2448 O 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -1.2437 -6.3935 8.1046 N 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 2.9426 -3.8261 3.6860 N 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 3.0327 -3.2640 5.0467 C 0 0 2 0 0 0 0 0 0 0 0 0
86
+ 3.5865 -1.8157 4.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 4.2085 -1.4069 4.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 3.8661 -4.1922 5.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 5.3755 -3.8949 6.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 6.1677 -4.1862 4.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ 5.9335 -4.7284 7.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ 3.3850 -0.9524 6.0259 N 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 2.4440 -1.0549 7.1531 C 0 0 2 0 0 0 0 0 0 0 0 0
94
+ 1.8942 0.3511 7.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
95
+ 2.4263 1.0527 8.3377 O 0 0 0 0 0 0 0 0 0 0 0 0
96
+ 3.1617 -1.6339 8.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
97
+ 2.2231 -2.1049 9.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ 1.3104 -3.2593 9.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ 3.0626 -2.5442 10.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 1.2750 1.9027 4.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
101
+ 0.8152 0.8705 6.8350 N 0 0 0 0 0 0 0 0 0 0 0 0
102
+ 1.3414 3.0525 5.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
103
+ 0.3692 0.8398 5.4168 C 0 0 1 0 0 0 0 0 0 0 0 0
104
+ -1.0980 1.3715 5.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
105
+ -3.2144 1.6035 3.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
106
+ -3.8514 0.3256 4.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ -1.6856 1.6621 4.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
108
+ 0.3441 -0.5654 4.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ 2.0405 1.5229 3.6416 N 0 0 0 0 0 0 0 0 0 0 0 0
110
+ 3.1097 2.4045 3.1396 C 0 0 2 0 0 0 0 0 0 0 0 0
111
+ 3.2960 2.1544 1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
112
+ 2.6678 1.2863 1.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
113
+ 4.3947 2.1453 3.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
114
+ 5.2952 3.3517 4.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
115
+ 6.5736 3.3658 3.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ 4.8642 4.4717 4.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
117
+ 7.3998 4.4814 3.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ 5.6954 5.5859 4.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ 6.9623 5.5895 4.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ 4.1998 2.9750 0.9827 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ 4.3237 3.0156 -0.4688 C 0 0 2 0 0 0 0 0 0 0 0 0
122
+ 5.7633 3.3578 -0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
123
+ 6.6251 3.7759 -0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
124
+ 3.3143 3.9986 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
125
+ 3.5136 5.4114 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
126
+ 4.4108 6.3253 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
127
+ 2.8987 6.0491 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
128
+ 4.4416 7.4195 -0.3515 N 0 0 0 0 0 0 0 0 0 0 0 0
129
+ 3.5188 7.2873 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
130
+ 1.9247 5.6573 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
131
+ 3.2252 8.1479 1.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
132
+ 1.6161 6.5047 2.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
133
+ 2.2639 7.7255 2.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
134
+ 6.0575 3.2158 -2.2233 N 0 0 0 0 0 0 0 0 0 0 0 0
135
+ 4.8390 -3.8886 -8.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ 4.5670 -2.2350 -8.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ 5.3854 -2.4888 -7.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ 3.9106 -1.3309 -6.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ 1.0912 -2.2865 -6.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ 0.8209 -1.9190 -3.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ 2.2555 -0.9282 -3.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ 3.7297 -2.9004 -3.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ 2.6715 -2.9600 -2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ 1.8537 -4.3812 -4.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ 1.2711 -4.6410 -3.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ 2.8047 -6.4668 -4.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ 4.1077 -5.2868 -4.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ 4.2722 -6.4342 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ 2.8595 -5.7681 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ 4.1662 -4.8004 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ -0.2630 -0.6141 -6.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ 0.6327 1.2793 -7.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ -1.9372 1.8539 -6.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ -1.8619 0.4663 -7.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ -1.2214 3.2219 -8.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ -1.6832 1.7502 -9.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ -3.9450 1.8568 -8.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ -3.4262 3.4001 -7.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ -3.1490 4.1771 -10.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ -4.7947 4.0048 -9.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ -3.4071 2.0178 -11.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ -4.8829 1.7912 -10.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ -4.7040 2.9692 -11.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ -0.0888 1.8722 -4.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ 0.1866 3.7567 -3.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ 1.7605 4.9974 -4.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ 0.3340 5.5212 -5.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ 1.0153 6.2207 -2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ -0.5574 6.5611 -3.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ 0.7383 8.5559 -3.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ 0.6196 7.8854 -5.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ 2.9769 8.2137 -3.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ 3.4077 6.6604 -7.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ 1.8217 6.6570 -6.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ 5.0498 8.0201 -4.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ 5.2021 7.5117 -6.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ -1.8500 3.4153 -2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ -4.0871 3.4569 -2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ -4.6471 4.4455 -5.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ -4.1695 5.5879 -3.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ -5.5128 5.9321 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ -6.8688 3.3163 -4.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ -7.7756 5.8875 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ -9.1251 3.3050 -3.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ -10.4423 4.1405 -2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ -4.3353 1.2831 -2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ -4.9012 -0.4488 -4.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ -1.8831 -0.5235 -3.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ -2.6032 -0.3309 -4.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ -2.2061 -2.5878 -3.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ -4.3011 -2.8330 -3.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ -4.8114 -2.7556 -0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ -6.3231 -4.3657 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ -5.0045 -5.2256 -0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ -5.4776 -4.9432 -3.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ -4.0194 -5.6546 -2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ -5.2739 -7.4236 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ -6.8360 -6.6255 -1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ -5.4455 -7.1991 -4.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ -7.1101 -8.9531 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ -7.6651 -10.2013 -2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ -7.1831 -10.1616 -4.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ -6.2867 -8.8694 -5.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ -3.2882 -4.4893 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ -0.1660 -2.5880 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ -1.2167 -1.8519 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ -2.5511 -0.4564 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ -3.8862 -1.5296 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ -4.4091 -1.6768 4.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ -1.7341 -2.4162 3.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ -2.8692 -3.4063 2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ -0.1890 -4.8819 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ -0.0404 -3.1213 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ 0.8868 -4.1383 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ -0.3333 -6.5952 3.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ 0.1618 -3.8742 3.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ 1.5371 -5.2995 5.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ 1.0556 -6.7037 4.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ -1.3769 -6.1117 5.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ -0.7759 -4.6864 6.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ -1.8092 -5.5587 8.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ -1.0412 -6.8619 8.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ 3.7858 -3.6932 3.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ 2.0099 -3.2128 5.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ 3.7608 -5.2347 5.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ 3.4100 -4.1741 6.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ 5.5311 -2.8408 6.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ 5.8600 -3.5366 4.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ 7.2362 -4.0117 5.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ 6.0393 -5.2262 4.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ 7.0187 -4.6128 7.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ 5.4881 -4.4114 8.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ 5.7146 -5.7933 7.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ 3.9025 -0.0800 5.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ 1.6140 -1.6942 6.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ 3.7932 -2.4746 8.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ 3.8609 -0.8924 8.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ 1.5906 -1.2699 9.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ 0.7058 -3.6033 9.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ 0.6131 -2.9531 8.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ 1.8904 -4.1115 8.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ 2.4286 -2.9509 11.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ 3.6153 -1.6967 11.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ 3.7859 -3.3169 10.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ 0.6977 1.8137 7.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ -1.7221 0.6380 5.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ -1.1679 2.3002 6.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ -3.6127 2.4282 4.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ -3.5473 1.8035 2.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ -4.4204 0.4271 5.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
251
+ -1.2797 0.9967 3.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
252
+ -1.3710 2.6658 3.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
253
+ 1.3292 -0.9382 4.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
254
+ -0.1799 -0.5911 3.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
255
+ -0.1563 -1.2826 5.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
256
+ 2.0566 0.5779 3.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
257
+ 2.7701 3.4356 3.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
258
+ 4.9480 1.3035 3.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
259
+ 4.1505 1.8418 4.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
260
+ 6.9462 2.5073 2.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
261
+ 3.8862 4.4821 5.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
262
+ 8.3942 4.4818 3.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
263
+ 5.3575 6.4424 5.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
264
+ 7.6140 6.4485 4.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
265
+ 4.6487 3.7316 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
266
+ 4.1177 2.0145 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
267
+ 3.3891 3.9735 -2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
268
+ 2.2935 3.6828 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
269
+ 5.1078 6.2364 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
270
+ 5.0939 8.1912 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
271
+ 1.4250 4.6936 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
272
+ 3.7401 9.0936 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
273
+ 0.8824 6.1972 3.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
274
+ 2.0256 8.3648 3.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
275
+ 6.9925 3.4838 -2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
276
+ 5.4161 2.8220 -2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
277
  1 2 2 0
278
  1 3 1 0
279
  4 1 1 0
 
339
  62 64 2 0
340
  62 65 1 0
341
  71 62 1 0
342
+ 65 63 1 6
343
  65 66 1 0
344
  65 70 1 0
345
  66 69 1 0
 
376
  96105 1 0
377
  97 99 1 0
378
  99100 1 0
379
+ 99104 1 6
380
  100103 1 0
381
  102101 1 0
382
  101103 1 0
 
425
  12145 1 0
426
  12146 1 0
427
  13147 1 0
428
+ 14148 1 6
429
  17149 1 0
430
  17150 1 0
431
  18151 1 0
 
438
  21158 1 0
439
  21159 1 0
440
  22160 1 0
441
+ 23161 1 1
442
  26162 1 0
443
  26163 1 0
444
  27164 1 0
 
451
  32171 1 0
452
  32172 1 0
453
  33173 1 0
454
+ 34174 1 1
455
  37175 1 0
456
  37176 1 0
457
  39177 1 0
 
460
  42180 1 0
461
  44181 1 0
462
  45182 1 0
463
+ 46183 1 6
464
  49184 1 0
465
  49185 1 0
466
  50186 1 0
467
  51187 1 0
468
+ 52188 1 1
469
  55189 1 0
470
  55190 1 0
471
  56191 1 0
 
489
  70209 1 0
490
  70210 1 0
491
  71211 1 0
492
+ 72212 1 1
493
  75213 1 0
494
  75214 1 0
495
  76215 1 0
 
497
  79217 1 0
498
  79218 1 0
499
  80219 1 0
500
+ 81220 1 1
501
  84221 1 0
502
  84222 1 0
503
  85223 1 0
 
539
  114259 1 0
540
  115260 1 0
541
  116261 1 0
542
+ 117262 1 6
543
  120263 1 0
544
  120264 1 0
545
  122265 1 0
5zjz/5zjz_input_conf_1.sdf CHANGED
@@ -2,278 +2,278 @@
2
  RDKit 3D
3
 
4
  272276 0 0 0 0 0 0 0 0999 V2000
5
- 6.2950 -0.9320 -1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 6.4774 -2.0907 -1.9060 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- 6.4027 0.2568 -2.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 5.9528 -0.6010 -0.2398 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 5.6974 -1.5489 0.8431 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- 5.3177 -0.7199 2.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 5.5308 0.4870 2.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- 6.9299 -2.4498 1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 6.7749 -3.8785 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 8.1118 -4.5891 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 8.9446 -4.0095 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 8.2251 -4.0891 -2.1530 N 0 0 0 0 0 4 0 0 0 0 0 0
17
- 4.7454 -1.4520 3.1174 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- 4.5726 -0.9295 4.4879 C 0 0 2 0 0 0 0 0 0 0 0 0
19
- 5.1485 -1.9365 5.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 5.7598 -1.5905 6.5340 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- 3.1097 -0.5231 4.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 2.0491 -1.6382 4.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 0.6406 -1.1196 5.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -0.4181 -2.2252 5.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -0.9209 -2.6829 3.8510 N 0 0 0 0 0 4 0 0 0 0 0 0
26
- 4.7685 -3.2303 5.2957 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 5.3294 -4.4927 5.8175 C 0 0 2 0 0 0 0 0 0 0 0 0
28
- 4.3609 -5.5879 5.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 4.0587 -6.6125 5.8711 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- 5.5834 -4.5634 7.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 4.3794 -4.2219 8.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 4.7057 -4.3714 9.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 5.8427 -3.5474 10.1498 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- 5.8291 -2.2375 10.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- 4.7207 -1.5070 10.3021 N 0 0 0 0 0 4 0 0 0 0 0 0
36
- 6.9475 -1.6340 10.8342 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 3.9317 -5.2597 3.9963 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- 2.7280 -5.6953 3.2719 C 0 0 2 0 0 0 0 0 0 0 0 0
39
- 2.6619 -4.5980 2.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- 3.4202 -3.6180 2.1827 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 1.4257 -5.5661 4.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 1.1190 -6.6285 5.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
43
- 0.9316 -7.9630 4.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- 0.9530 -6.2789 6.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- 0.6063 -8.9281 5.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- 0.6248 -7.2446 7.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
47
- 0.4656 -8.5686 7.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- 0.1579 -9.5532 7.9035 O 0 0 0 0 0 0 0 0 0 0 0 0
49
- 1.6863 -4.7203 1.1963 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- 1.5700 -3.7542 0.0655 C 0 0 2 0 0 0 0 0 0 0 0 0
51
- 0.6768 -2.5405 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
52
- -0.0155 -2.5397 1.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
53
- 0.9985 -4.4699 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
54
- 1.8088 -5.6118 -1.4269 O 0 0 0 0 0 0 0 0 0 0 0 0
55
- 0.7234 -1.4739 -0.4136 N 0 0 0 0 0 0 0 0 0 0 0 0
56
- -0.0700 -0.2066 -0.4428 C 0 0 2 0 0 0 0 0 0 0 0 0
57
- 0.7087 0.7074 -1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
58
- 1.7663 0.2707 -1.9337 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- -0.2177 0.4489 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
60
- -1.6811 0.7953 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
61
- -1.9039 1.2260 2.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- -1.0735 2.3776 3.1032 N 0 0 0 0 0 0 0 0 0 0 0 0
63
- -1.2860 3.3069 4.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- -2.3560 3.2917 4.8326 N 0 0 0 0 0 4 0 0 0 0 0 0
65
- -0.3769 4.2796 4.1929 N 0 0 0 0 0 0 0 0 0 0 0 0
66
- 0.3097 4.2957 -2.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
67
- 0.2298 1.9747 -1.7662 N 0 0 0 0 0 0 0 0 0 0 0 0
68
- 0.2327 4.9374 -4.0253 O 0 0 0 0 0 0 0 0 0 0 0 0
69
- 0.7371 2.7703 -2.9464 C 0 0 1 0 0 0 0 0 0 0 0 0
70
- 0.0962 2.1309 -4.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
71
- -0.1800 2.1675 -6.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
72
- -1.2308 3.2403 -6.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- 0.7671 2.4345 -5.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- 2.2869 2.7893 -2.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- 0.3127 5.1069 -1.8831 N 0 0 0 0 0 0 0 0 0 0 0 0
76
- 0.7058 4.8424 -0.5167 C 0 0 2 0 0 0 0 0 0 0 0 0
77
- -0.5535 4.5452 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
78
- -0.5588 3.6354 1.1105 O 0 0 0 0 0 0 0 0 0 0 0 0
79
- 1.4256 6.0737 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
80
- 2.8110 5.7212 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- 2.8103 4.9986 1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- 1.8412 4.8757 2.6863 O 0 0 0 0 0 0 0 0 0 0 0 0
83
- 4.0350 4.4755 2.2637 N 0 0 0 0 0 0 0 0 0 0 0 0
84
- -1.6064 5.4068 0.1094 N 0 0 0 0 0 0 0 0 0 0 0 0
85
- -2.6840 5.5104 1.0858 C 0 0 2 0 0 0 0 0 0 0 0 0
86
- -3.6721 4.3356 1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
87
- -3.8075 3.7337 2.2360 O 0 0 0 0 0 0 0 0 0 0 0 0
88
- -3.3731 6.8833 1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- -2.7539 7.8409 2.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- -3.3244 7.5503 3.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- -2.9980 9.3145 1.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- -4.4554 3.8725 0.1697 N 0 0 0 0 0 0 0 0 0 0 0 0
93
- -4.5773 3.9840 -1.2949 C 0 0 2 0 0 0 0 0 0 0 0 0
94
- -3.5326 3.1213 -2.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
95
- -2.3631 3.0384 -1.6494 O 0 0 0 0 0 0 0 0 0 0 0 0
96
- -4.8856 5.3849 -1.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
97
- -3.7967 6.1996 -2.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- -3.4760 5.6860 -3.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- -4.2637 7.6617 -2.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- -4.6411 0.2490 -3.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
101
- -3.8039 2.5358 -3.2345 N 0 0 0 0 0 0 0 0 0 0 0 0
102
- -3.5700 -0.0674 -2.8621 O 0 0 0 0 0 0 0 0 0 0 0 0
103
- -4.9422 1.7268 -3.7912 C 0 0 1 0 0 0 0 0 0 0 0 0
104
- -4.8845 1.8734 -5.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
105
- -3.2622 1.7675 -7.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
106
- -2.5384 3.0724 -7.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- -3.6976 1.1435 -6.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
108
- -6.3310 2.1612 -3.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- -5.5961 -0.6966 -3.6973 N 0 0 0 0 0 0 0 0 0 0 0 0
110
- -5.3275 -2.1346 -3.5384 C 0 0 2 0 0 0 0 0 0 0 0 0
111
- -6.4733 -2.9602 -4.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
112
- -7.3704 -3.4849 -3.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
113
- -5.1222 -2.5517 -2.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
114
- -4.5211 -3.9345 -1.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
115
- -3.1834 -4.1723 -2.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- -5.3248 -5.0138 -1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
117
- -2.6708 -5.4766 -2.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- -4.8120 -6.3090 -1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- -3.4849 -6.5425 -1.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- -6.4243 -3.0513 -5.5450 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- -7.3584 -3.9051 -6.3122 C 0 0 2 0 0 0 0 0 0 0 0 0
122
- -6.8382 -5.3570 -6.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
123
- -7.5334 -6.2872 -6.8478 O 0 0 0 0 0 0 0 0 0 0 0 0
124
- -7.5695 -3.3798 -7.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
125
- -8.5089 -2.2078 -7.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
126
- -9.8806 -2.2647 -7.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
127
- -8.1906 -0.8549 -8.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
128
- -10.3959 -1.0188 -7.8543 N 0 0 0 0 0 0 0 0 0 0 0 0
129
- -9.3933 -0.1386 -8.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
130
- -7.0054 -0.1837 -8.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
131
- -9.4691 1.2086 -8.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
132
- -7.0701 1.1680 -8.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
133
- -8.2826 1.8514 -8.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
134
- -5.4987 -5.5564 -6.2710 N 0 0 0 0 0 0 0 0 0 0 0 0
135
- 6.6230 1.1746 -1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- 7.2093 0.0859 -3.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- 5.4571 0.3895 -2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- 5.8648 0.3825 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- 4.8256 -2.1421 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- 7.8341 -1.9731 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- 7.0878 -2.5519 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- 6.2346 -4.4705 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- 6.1388 -3.9094 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- 7.8939 -5.6415 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- 8.7115 -4.5834 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- 9.2057 -2.9608 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- 9.8693 -4.5819 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- 7.9246 -5.0380 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- 7.3902 -3.4623 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- 8.8181 -3.7441 -2.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- 4.3952 -2.3727 2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- 5.2011 -0.0324 4.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- 3.0736 -0.0891 5.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- 2.8296 0.2772 4.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- 2.2986 -2.4328 5.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- 2.0433 -2.0734 3.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- 0.6926 -0.6014 5.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- 0.3278 -0.3739 4.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- -0.0253 -3.0962 5.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- -1.2950 -1.8532 5.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- -1.3457 -3.6226 3.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- -0.2338 -2.7126 3.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- -1.6573 -2.0712 3.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- 4.1411 -3.3587 4.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- 6.2945 -4.6419 5.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- 5.9291 -5.5761 7.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- 6.4104 -3.8801 7.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- 3.5359 -4.8833 7.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- 4.0506 -3.1949 8.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- 3.8285 -4.1433 10.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- 4.9723 -5.4113 9.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- 6.7108 -4.0327 10.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- 4.7297 -0.5026 10.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- 3.8449 -1.9431 10.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- 6.9657 -0.6476 11.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- 7.8275 -2.1289 10.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- 4.6618 -4.8627 3.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- 2.9052 -6.6814 2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- 0.5600 -5.5406 3.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- 1.4375 -4.5902 4.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- 1.0283 -8.2650 3.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- 1.0991 -5.2589 6.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- 0.4656 -9.9705 5.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- 0.5085 -6.9551 8.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- 0.0450 -9.1836 8.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- 1.3397 -5.6598 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- 2.5790 -3.3918 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- 1.0092 -3.8201 -2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- -0.0292 -4.7956 -0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- 1.2273 -6.3285 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- 1.4153 -1.5067 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- -1.0384 -0.4634 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- 0.1657 -0.2078 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- 0.4073 1.3465 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- -2.0161 1.5907 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- -2.3207 -0.0771 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- -2.9592 1.4548 2.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- -1.6460 0.3993 3.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- -0.4731 2.7424 2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- -3.1645 2.7482 4.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- -2.5037 4.0183 5.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- 0.4217 4.3804 3.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- -0.4857 5.0094 4.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- -0.7382 2.2037 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- 0.0443 1.0407 -4.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- -0.9469 2.4644 -4.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- -0.6307 1.1859 -6.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- 0.4064 2.1217 -7.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- -0.8734 4.2700 -6.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- 1.1309 3.4649 -5.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- 1.6545 1.8043 -5.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- 2.7122 2.6691 -1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- 2.6923 1.9729 -3.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- 2.6903 3.7195 -3.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- 0.1100 6.0587 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- 1.3456 3.9582 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- 1.5700 6.8458 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- 0.8380 6.5382 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- 3.3792 6.6513 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- 3.3673 5.1265 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- 4.7692 4.5720 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- 4.3933 4.7161 3.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- -1.4460 6.1909 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- -2.1644 5.4234 2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- -4.4507 6.8091 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- -3.2543 7.3336 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- -1.6653 7.6881 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- -4.3847 7.8376 3.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- -3.2646 6.4796 3.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -2.7795 8.1054 4.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- -4.0716 9.5502 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- -2.5457 9.5475 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- -2.5487 9.9740 2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- -5.0365 3.1296 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- -5.5226 3.4580 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- -5.3006 5.9955 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- -5.7188 5.2781 -2.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- -2.8742 6.1919 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- -2.9275 6.4315 -4.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- -4.3876 5.4276 -4.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- -2.8311 4.8041 -3.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- -4.5165 8.0885 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- -3.4796 8.2851 -3.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- -5.1524 7.7447 -3.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- -2.9378 2.1002 -3.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- -5.8021 1.4730 -5.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- -4.8617 2.9443 -5.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- -2.6104 1.0638 -7.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- -4.1210 1.9332 -7.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- -3.1740 3.9670 -7.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
251
- -3.9962 0.1049 -6.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
252
- -2.8300 1.0909 -5.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
253
- -7.1248 1.6739 -3.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
254
- -6.4706 3.2415 -3.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
255
- -6.5021 1.8892 -2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
256
- -6.4365 -0.4268 -4.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
257
- -4.4212 -2.3407 -4.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
258
- -6.0750 -2.4968 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
259
- -4.4664 -1.8549 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
260
- -2.5428 -3.3507 -2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
261
- -6.3763 -4.8628 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
262
- -1.6479 -5.6684 -2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
263
- -5.4563 -7.1385 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
264
- -3.1001 -7.5575 -1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
265
- -5.7539 -2.5001 -6.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
266
- -8.3028 -3.9647 -5.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
267
- -6.6027 -3.1133 -8.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
268
- -7.9933 -4.1653 -8.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
269
- -10.5411 -3.1057 -7.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
270
- -11.3840 -0.7899 -7.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
271
- -6.0610 -0.7131 -8.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
272
- -10.4240 1.7275 -8.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
273
- -6.1625 1.6850 -9.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
274
- -8.3110 2.8926 -9.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
275
- -5.0744 -5.0816 -5.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
276
- -5.2211 -6.5169 -6.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
277
  1 2 2 0
278
  1 3 1 0
279
  4 1 1 0
@@ -376,7 +376,7 @@
376
  96105 1 0
377
  97 99 1 0
378
  99100 1 0
379
- 99104 1 1
380
  100103 1 0
381
  102101 1 0
382
  101103 1 0
@@ -412,7 +412,7 @@
412
  3132 1 0
413
  3133 1 0
414
  4134 1 0
415
- 5135 1 6
416
  8136 1 0
417
  8137 1 0
418
  9138 1 0
@@ -460,7 +460,7 @@
460
  42180 1 0
461
  44181 1 0
462
  45182 1 0
463
- 46183 1 6
464
  49184 1 0
465
  49185 1 0
466
  50186 1 0
@@ -489,7 +489,7 @@
489
  70209 1 0
490
  70210 1 0
491
  71211 1 0
492
- 72212 1 6
493
  75213 1 0
494
  75214 1 0
495
  76215 1 0
@@ -497,7 +497,7 @@
497
  79217 1 0
498
  79218 1 0
499
  80219 1 0
500
- 81220 1 1
501
  84221 1 0
502
  84222 1 0
503
  85223 1 0
@@ -530,7 +530,7 @@
530
  104250 1 0
531
  104251 1 0
532
  105252 1 0
533
- 106253 1 6
534
  109254 1 0
535
  109255 1 0
536
  111256 1 0
@@ -539,7 +539,7 @@
539
  114259 1 0
540
  115260 1 0
541
  116261 1 0
542
- 117262 1 1
543
  120263 1 0
544
  120264 1 0
545
  122265 1 0
 
2
  RDKit 3D
3
 
4
  272276 0 0 0 0 0 0 0 0999 V2000
5
+ 6.3557 5.9596 -2.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 5.9431 6.8163 -2.1585 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 7.4676 6.2151 -3.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 5.8338 4.6828 -2.9759 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 4.8903 4.2690 -1.9447 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ 5.7049 3.5855 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 6.7532 2.9787 -1.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 3.8170 3.3241 -2.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 3.0334 3.8354 -3.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.4215 5.2319 -3.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 1.6267 5.6870 -4.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 0.3225 4.9976 -4.8474 N 0 0 0 0 0 4 0 0 0 0 0 0
17
+ 5.1410 3.6507 0.4485 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.9400 3.4393 1.6720 C 0 0 2 0 0 0 0 0 0 0 0 0
19
+ 6.2355 1.9445 2.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 6.0918 1.5056 3.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 5.2367 4.1525 2.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 3.9397 3.4667 3.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 2.9492 4.3820 4.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.4934 5.1052 5.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.3976 5.9112 5.8645 N 0 0 0 0 0 4 0 0 0 0 0 0
26
+ 6.6846 1.1402 0.9956 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 6.7578 -0.3334 1.0384 C 0 0 2 0 0 0 0 0 0 0 0 0
28
+ 5.3696 -0.9954 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 5.2171 -2.0205 0.1738 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 7.4561 -0.9479 2.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 8.9417 -0.5990 2.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 9.8123 -1.2301 1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 11.2458 -1.2336 1.6708 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 12.0838 -0.1870 1.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 11.6709 1.0457 1.3133 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ 13.3834 -0.3682 1.9060 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 4.3261 -0.4318 1.5330 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 2.9299 -0.8465 1.3625 C 0 0 2 0 0 0 0 0 0 0 0 0
39
+ 2.5020 -0.2994 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 1.9935 0.8107 -0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 2.0117 -0.2380 2.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 2.1277 -0.8713 3.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 3.2700 -0.6879 4.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 1.0622 -1.6290 4.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 3.3480 -1.2629 5.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 1.1410 -2.1946 5.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 2.2846 -2.0169 6.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 2.3133 -2.5944 7.5782 O 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 2.8921 -1.0882 -1.0924 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 2.9651 -0.5020 -2.4450 C 0 0 2 0 0 0 0 0 0 0 0 0
51
+ 1.7669 -0.8422 -3.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 1.4940 -0.1798 -4.3434 O 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 4.2372 -0.9647 -3.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 5.3889 -0.4179 -2.5104 O 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 1.1340 -2.0264 -3.0278 N 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -0.0134 -2.4901 -3.8124 C 0 0 2 0 0 0 0 0 0 0 0 0
57
+ -1.3004 -1.7528 -3.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -1.2838 -0.8978 -2.4558 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -0.1774 -4.0095 -3.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 1.0210 -4.8407 -4.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 1.5754 -5.7522 -3.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 0.5544 -6.6614 -2.4720 N 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 0.1247 -7.8156 -3.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 0.6054 -8.2800 -4.1687 N 0 0 0 0 0 4 0 0 0 0 0 0
65
+ -0.8069 -8.5283 -2.3708 N 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -4.6623 -2.9259 -4.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -2.4507 -2.1728 -3.9674 N 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -4.4268 -3.2969 -5.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -3.8479 -1.7806 -3.6504 C 0 0 1 0 0 0 0 0 0 0 0 0
70
+ -4.1719 -0.4443 -4.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -6.0748 0.9900 -3.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -6.7087 0.3126 -2.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -5.6358 0.0296 -4.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -4.0725 -1.6703 -2.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -5.7367 -3.4430 -3.6498 N 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -5.5519 -4.5470 -2.6870 C 0 0 2 0 0 0 0 0 0 0 0 0
77
+ -4.1305 -4.8444 -2.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -3.1553 -5.0113 -2.8746 O 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -6.1303 -5.8780 -3.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -5.6126 -6.2773 -4.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -5.6921 -7.7613 -4.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -5.8620 -8.6018 -3.9793 O 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -5.5037 -8.1191 -6.1583 N 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -3.9090 -4.9767 -0.7993 N 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -4.6921 -4.6459 0.4138 C 0 0 2 0 0 0 0 0 0 0 0 0
86
+ -3.5861 -4.5039 1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -2.5233 -5.1366 1.3852 O 0 0 0 0 0 0 0 0 0 0 0 0
88
+ -5.6298 -5.8131 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -7.1252 -5.6176 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -7.8926 -6.9244 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -7.7576 -4.5271 1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -3.7939 -3.7947 2.6402 N 0 0 0 0 0 0 0 0 0 0 0 0
93
+ -4.4367 -2.4716 2.8159 C 0 0 2 0 0 0 0 0 0 0 0 0
94
+ -3.3526 -1.5994 3.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
95
+ -2.8231 -2.0147 4.5591 O 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -5.6301 -2.6359 3.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
97
+ -6.5279 -1.3920 3.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ -7.4675 -1.2151 2.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ -7.3644 -1.4795 5.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ -1.8234 1.4235 1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
101
+ -2.8964 -0.4097 3.0507 N 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -1.2162 1.6385 2.9292 O 0 0 0 0 0 0 0 0 0 0 0 0
103
+ -2.8956 0.2665 1.7309 C 0 0 1 0 0 0 0 0 0 0 0 0
104
+ -4.3105 0.8064 1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
105
+ -5.9206 1.8998 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
106
+ -6.6174 0.6825 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ -4.4653 1.6499 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
108
+ -2.3543 -0.7155 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ -1.5402 2.1771 0.7590 N 0 0 0 0 0 0 0 0 0 0 0 0
110
+ -0.3766 3.0745 0.6515 C 0 0 2 0 0 0 0 0 0 0 0 0
111
+ -0.5181 4.4555 1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
112
+ -0.1131 5.5003 0.8381 O 0 0 0 0 0 0 0 0 0 0 0 0
113
+ 0.0575 3.2610 -0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
114
+ -1.0087 3.5919 -1.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
115
+ -1.3274 2.6587 -2.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ -1.6902 4.8188 -1.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
117
+ -2.2927 2.9464 -3.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ -2.6691 5.1012 -2.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ -2.9763 4.1600 -3.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ -0.9591 4.4406 2.6599 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ -1.4961 5.6730 3.2519 C 0 0 2 0 0 0 0 0 0 0 0 0
122
+ -0.4104 6.7476 3.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
123
+ 0.6822 6.5222 4.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
124
+ -2.1408 5.4344 4.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
125
+ -3.3627 4.5814 4.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
126
+ -4.5695 4.9085 3.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
127
+ -3.5305 3.3051 5.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
128
+ -5.4712 3.9142 4.2839 N 0 0 0 0 0 0 0 0 0 0 0 0
129
+ -4.8576 2.9298 5.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
130
+ -2.6812 2.4488 5.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
131
+ -5.3886 1.7574 5.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
132
+ -3.1927 1.2648 6.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
133
+ -4.5305 0.9317 6.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
134
+ -0.7807 8.0271 3.2097 N 0 0 0 0 0 0 0 0 0 0 0 0
135
+ 7.3015 7.1849 -4.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ 8.4231 6.2251 -3.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ 7.4952 5.4473 -4.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ 6.4562 3.9578 -3.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ 4.4002 5.1500 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ 3.1088 3.0828 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ 4.2945 2.3752 -2.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ 2.2445 3.1031 -3.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ 3.6969 3.8360 -4.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ 3.2259 5.9580 -3.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ 1.7906 5.2683 -2.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ 2.1494 5.4773 -5.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ 1.4050 6.7547 -4.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ -0.2752 5.2189 -4.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ -0.2104 5.2863 -5.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ 0.3947 3.9735 -4.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ 4.4000 4.3407 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ 6.9084 3.9259 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ 5.0135 5.1853 2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ 5.9194 4.2015 3.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ 4.1721 2.6337 3.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ 3.4163 3.0355 2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ 2.5987 5.1251 3.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ 2.0705 3.7868 4.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ 4.2848 5.8168 4.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ 3.8501 4.4225 6.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ 2.7329 6.6804 6.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ 1.7455 5.3323 6.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ 1.8052 6.3411 5.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ 6.6931 1.5665 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ 7.3237 -0.5921 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ 6.9420 -0.6759 3.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ 7.3649 -2.0419 2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ 9.0865 0.4834 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ 9.2799 -0.9706 3.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ 9.5355 -2.2797 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ 9.6923 -0.7360 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ 11.6720 -2.1316 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ 10.6991 1.2366 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ 12.3219 1.8185 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ 13.7659 -1.2834 2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ 14.0456 0.4035 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ 4.5019 0.4440 2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ 2.8677 -1.9431 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ 2.1923 0.8400 2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ 0.9708 -0.3246 2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ 4.1088 -0.0906 4.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ 0.1518 -1.7696 3.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ 4.2396 -1.1133 6.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ 0.3039 -2.7700 5.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ 3.1799 -2.4404 7.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ 3.6496 -1.7388 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ 2.9823 0.5865 -2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ 4.3190 -2.0562 -3.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ 4.2602 -0.6170 -4.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ 6.1497 -0.9378 -2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ 1.1122 -2.2127 -2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ 0.1486 -2.2404 -4.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ -0.4092 -4.2247 -2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ -1.0467 -4.3465 -4.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ 0.6904 -5.4592 -4.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ 1.8269 -4.2015 -4.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ 2.4242 -6.3449 -3.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ 1.9513 -5.1408 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ 0.1976 -6.4499 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ 0.2754 -9.1594 -4.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ 1.2938 -7.7766 -4.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ -1.2959 -8.1782 -1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ -1.1159 -9.4280 -2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ -2.3720 -2.7581 -4.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ -3.5426 0.3404 -3.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ -3.8420 -0.5411 -5.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ -5.2387 1.6281 -2.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ -6.8433 1.6538 -3.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ -7.3401 -0.5486 -2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ -6.3285 -0.8117 -4.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ -5.7338 0.5945 -5.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ -3.7615 -0.6832 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ -3.4790 -2.4013 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ -5.1165 -1.8047 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ -6.4281 -3.7305 -4.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ -6.1601 -4.2201 -1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ -5.9237 -6.6687 -2.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ -7.2265 -5.8012 -3.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ -4.5610 -6.0014 -4.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ -6.1942 -5.7552 -5.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ -5.6788 -9.0943 -6.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ -5.6752 -7.4599 -6.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ -2.9451 -5.2323 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ -5.2036 -3.6961 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ -5.2827 -6.7288 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ -5.5425 -6.0228 1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ -7.2510 -5.3239 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ -7.5393 -7.6889 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ -8.9638 -6.7759 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ -7.7784 -7.3135 1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ -7.2224 -3.5834 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ -7.7535 -4.8103 2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ -8.7978 -4.3505 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ -3.0477 -3.9553 3.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ -4.7362 -2.0849 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ -6.2380 -3.4952 3.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ -5.2428 -2.8972 4.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ -5.8926 -0.5056 3.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ -8.2274 -2.0031 2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ -6.9241 -1.2397 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ -7.9887 -0.2539 2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ -6.7208 -1.5553 6.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ -7.9898 -0.5872 5.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ -8.0196 -2.3542 5.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ -2.2509 0.0068 3.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ -4.9990 -0.0403 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ -4.6609 1.4117 2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ -6.4929 2.2823 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ -5.9458 2.7013 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ -7.1731 0.0946 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
251
+ -4.0189 2.6356 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
252
+ -3.9344 1.1972 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
253
+ -3.0415 -1.5489 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
254
+ -2.1791 -0.2281 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
255
+ -1.3961 -1.1427 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
256
+ -1.9397 1.8820 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
257
+ 0.4526 2.5868 1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
258
+ 0.8433 4.0197 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
259
+ 0.5259 2.3299 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
260
+ -0.8328 1.6860 -2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
261
+ -1.4722 5.5803 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
262
+ -2.5407 2.2089 -4.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
263
+ -3.2136 6.0451 -2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
264
+ -3.7599 4.3665 -4.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
265
+ -1.3441 3.5512 2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
266
+ -2.2315 6.0722 2.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
267
+ -2.4155 6.3975 5.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
268
+ -1.4029 4.9909 5.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
269
+ -4.8895 5.7833 3.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
270
+ -6.4407 3.8972 4.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
271
+ -1.6400 2.7008 6.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
272
+ -6.4385 1.5033 5.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
273
+ -2.5490 0.6060 7.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
274
+ -4.9156 0.0186 6.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
275
+ -0.1120 8.7811 3.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
276
+ -1.6165 8.2467 2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
277
  1 2 2 0
278
  1 3 1 0
279
  4 1 1 0
 
376
  96105 1 0
377
  97 99 1 0
378
  99100 1 0
379
+ 99104 1 6
380
  100103 1 0
381
  102101 1 0
382
  101103 1 0
 
412
  3132 1 0
413
  3133 1 0
414
  4134 1 0
415
+ 5135 1 1
416
  8136 1 0
417
  8137 1 0
418
  9138 1 0
 
460
  42180 1 0
461
  44181 1 0
462
  45182 1 0
463
+ 46183 1 1
464
  49184 1 0
465
  49185 1 0
466
  50186 1 0
 
489
  70209 1 0
490
  70210 1 0
491
  71211 1 0
492
+ 72212 1 1
493
  75213 1 0
494
  75214 1 0
495
  76215 1 0
 
497
  79217 1 0
498
  79218 1 0
499
  80219 1 0
500
+ 81220 1 6
501
  84221 1 0
502
  84222 1 0
503
  85223 1 0
 
530
  104250 1 0
531
  104251 1 0
532
  105252 1 0
533
+ 106253 1 1
534
  109254 1 0
535
  109255 1 0
536
  111256 1 0
 
539
  114259 1 0
540
  115260 1 0
541
  116261 1 0
542
+ 117262 1 6
543
  120263 1 0
544
  120264 1 0
545
  122265 1 0
5zjz/5zjz_input_conf_2.sdf CHANGED
@@ -2,278 +2,278 @@
2
  RDKit 3D
3
 
4
  272276 0 0 0 0 0 0 0 0999 V2000
5
- -5.0784 2.8689 2.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -5.8778 3.6425 2.7657 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- -4.5955 3.1015 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -4.6127 1.7310 2.8682 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- -4.9769 1.4576 4.2547 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- -3.8866 0.7195 5.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -3.5179 1.1680 6.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- -6.3199 0.6931 4.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -7.5296 1.5066 3.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -8.8844 0.8912 4.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -10.0559 1.5424 3.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -10.1035 3.0048 3.7803 N 0 0 0 0 0 4 0 0 0 0 0 0
17
- -3.4475 -0.5370 4.6355 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- -2.9075 -1.4176 5.7031 C 0 0 2 0 0 0 0 0 0 0 0 0
19
- -1.9133 -2.5575 5.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -1.4015 -3.2059 6.2839 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- -4.0983 -1.9916 6.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -3.8298 -2.7238 7.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -3.3068 -1.8893 9.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -1.8409 -1.4687 9.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -0.9249 -2.6049 8.8236 N 0 0 0 0 0 4 0 0 0 0 0 0
26
- -1.6385 -2.8379 4.0477 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- -0.7960 -4.0093 3.7365 C 0 0 2 0 0 0 0 0 0 0 0 0
28
- 0.7121 -3.8349 4.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 1.4228 -4.8200 4.2184 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- -0.9863 -4.4927 2.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -1.7575 -5.8222 2.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -0.8656 -7.0442 2.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -1.4621 -8.0105 3.3931 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- -2.4966 -8.8322 3.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -3.1385 -8.8362 1.9705 N 0 0 0 0 0 4 0 0 0 0 0 0
36
- -2.9101 -9.6696 4.0938 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 1.2207 -2.5722 3.8854 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- 2.6732 -2.3096 3.8397 C 0 0 2 0 0 0 0 0 0 0 0 0
39
- 2.9366 -0.9400 4.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- 2.1321 -0.4664 5.3486 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 3.1466 -2.3907 2.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 4.6262 -2.6371 2.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
43
- 5.3529 -3.5746 2.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- 5.2908 -1.9455 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- 6.7135 -3.7737 2.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- 6.6496 -2.1558 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
47
- 7.3530 -3.0609 1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- 8.6768 -3.3043 1.4667 O 0 0 0 0 0 0 0 0 0 0 0 0
49
- 4.1727 -0.3744 4.2972 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- 4.4575 1.0276 4.6219 C 0 0 2 0 0 0 0 0 0 0 0 0
51
- 3.9121 1.9039 3.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
52
- 3.0657 1.4826 2.6703 O 0 0 0 0 0 0 0 0 0 0 0 0
53
- 5.9715 1.2185 4.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
54
- 6.2837 2.5536 5.2230 O 0 0 0 0 0 0 0 0 0 0 0 0
55
- 4.3587 3.2143 3.4245 N 0 0 0 0 0 0 0 0 0 0 0 0
56
- 4.0693 4.0587 2.2705 C 0 0 2 0 0 0 0 0 0 0 0 0
57
- 4.8306 3.5317 1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
58
- 5.6594 2.6299 1.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- 4.4824 5.5213 2.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
60
- 4.0823 6.1541 3.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
61
- 4.3510 7.6581 3.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- 4.4073 8.3129 5.0777 N 0 0 0 0 0 0 0 0 0 0 0 0
63
- 3.3666 8.5588 5.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- 2.1090 8.2567 5.5523 N 0 0 0 0 0 4 0 0 0 0 0 0
65
- 3.5865 9.1300 7.0729 N 0 0 0 0 0 0 0 0 0 0 0 0
66
- 4.5624 5.0948 -2.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
67
- 4.4975 4.2052 -0.1514 N 0 0 0 0 0 0 0 0 0 0 0 0
68
- 5.2386 5.7150 -3.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
69
- 5.2578 4.1441 -1.4213 C 0 0 1 0 0 0 0 0 0 0 0 0
70
- 5.2958 2.7240 -2.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
71
- 6.2074 1.2547 -3.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
72
- 6.5606 0.0396 -3.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- 6.3307 2.5708 -3.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- 6.6729 4.7050 -1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- 3.2187 5.2161 -2.6137 N 0 0 0 0 0 0 0 0 0 0 0 0
76
- 2.0451 5.1320 -1.7187 C 0 0 2 0 0 0 0 0 0 0 0 0
77
- 1.5735 3.6965 -1.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
78
- 2.0593 2.6848 -1.8430 O 0 0 0 0 0 0 0 0 0 0 0 0
79
- 0.8855 5.9901 -2.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
80
- 0.1863 5.4072 -3.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- 0.9994 5.5621 -4.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- 2.0340 6.2232 -4.8507 O 0 0 0 0 0 0 0 0 0 0 0 0
83
- 0.4877 4.9172 -5.8733 N 0 0 0 0 0 0 0 0 0 0 0 0
84
- 0.5341 3.6124 -0.4410 N 0 0 0 0 0 0 0 0 0 0 0 0
85
- -0.1363 2.3198 -0.2174 C 0 0 2 0 0 0 0 0 0 0 0 0
86
- -1.1017 2.0331 -1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
87
- -1.6536 2.9623 -1.9920 O 0 0 0 0 0 0 0 0 0 0 0 0
88
- -0.9405 2.4042 1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- -0.0983 2.2126 2.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- -0.7322 2.9424 3.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- 0.0511 0.7274 2.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- -1.4180 0.7460 -1.7506 N 0 0 0 0 0 0 0 0 0 0 0 0
93
- -1.1761 -0.4858 -1.0156 C 0 0 2 0 0 0 0 0 0 0 0 0
94
- 0.1914 -1.2001 -1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
95
- 0.5961 -1.7483 -0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
96
- -2.2965 -1.5313 -1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
97
- -3.1454 -1.7972 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- -3.9213 -3.1124 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- -4.1225 -0.6571 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- -0.3375 -1.5856 -4.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
101
- 0.8975 -1.4622 -2.2286 N 0 0 0 0 0 0 0 0 0 0 0 0
102
- -1.3029 -2.0557 -3.8174 O 0 0 0 0 0 0 0 0 0 0 0 0
103
- 0.9279 -1.0512 -3.6720 C 0 0 1 0 0 0 0 0 0 0 0 0
104
- 2.2466 -1.6400 -4.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
105
- 4.8293 -1.6110 -4.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
106
- 5.9800 -1.1728 -3.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- 3.5073 -1.0040 -3.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
108
- 0.9395 0.4707 -3.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- -0.4131 -1.3273 -5.7678 N 0 0 0 0 0 0 0 0 0 0 0 0
110
- -1.7132 -1.2591 -6.4504 C 0 0 2 0 0 0 0 0 0 0 0 0
111
- -1.4933 -1.4442 -7.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
112
- -0.3694 -1.5256 -8.4481 O 0 0 0 0 0 0 0 0 0 0 0 0
113
- -2.3708 0.1054 -6.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
114
- -3.8790 0.1543 -6.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
115
- -4.6724 -0.6647 -5.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- -4.5065 1.0491 -7.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
117
- -6.0648 -0.5849 -5.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- -5.8950 1.1276 -7.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- -6.6760 0.3153 -6.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- -2.6458 -1.5355 -8.6978 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- -2.6232 -1.6460 -10.1536 C 0 0 2 0 0 0 0 0 0 0 0 0
122
- -2.4732 -0.2448 -10.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
123
- -2.5983 0.7977 -10.1249 O 0 0 0 0 0 0 0 0 0 0 0 0
124
- -3.9007 -2.3031 -10.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
125
- -4.3637 -3.5301 -9.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
126
- -5.6703 -3.7677 -9.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
127
- -3.5983 -4.6735 -9.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
128
- -5.7286 -4.9934 -8.9698 N 0 0 0 0 0 0 0 0 0 0 0 0
129
- -4.4777 -5.5645 -8.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
130
- -2.2399 -5.0477 -9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
131
- -4.0715 -6.7982 -8.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
132
- -1.8148 -6.2788 -9.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
133
- -2.7191 -7.1406 -8.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
134
- -2.2057 -0.2062 -12.1177 N 0 0 0 0 0 0 0 0 0 0 0 0
135
- -5.4542 3.0935 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- -3.8931 2.3383 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- -4.0926 4.0709 0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- -3.8883 1.1794 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- -5.0884 2.4310 4.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- -6.2739 -0.2508 3.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- -6.4608 0.4257 5.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- -7.4843 1.6124 2.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- -7.4801 2.5080 4.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- -9.0422 0.9637 5.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- -8.8797 -0.1787 4.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- -11.0134 1.1340 3.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- -9.9712 1.3961 2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- -10.9273 3.4227 3.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- -10.1663 3.2415 4.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- -9.2773 3.4898 3.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- -3.9834 -0.9785 3.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- -2.3136 -0.7617 6.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- -4.8151 -1.1889 6.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- -4.6392 -2.6895 5.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- -4.8074 -3.1204 8.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- -3.2300 -3.6225 7.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- -3.4864 -2.4700 9.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- -3.9272 -0.9902 9.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- -1.5810 -1.0308 9.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- -1.6117 -0.7278 8.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- 0.0542 -2.2947 8.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- -1.0101 -3.3147 9.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- -1.0672 -3.0707 7.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- -1.7225 -2.0905 3.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- -1.1119 -4.8080 4.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- -0.0158 -4.6229 1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- -1.5229 -3.7287 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- -2.1489 -5.9136 1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- -2.6211 -5.8124 2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- -0.6562 -7.5744 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- 0.1133 -6.7741 2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- -0.9535 -8.1835 4.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- -2.8337 -8.2585 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- -3.9093 -9.4686 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- -2.4509 -9.7306 4.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- -3.6935 -10.2985 3.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- 0.6168 -1.7864 3.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- 3.1609 -3.0651 4.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- 2.6178 -3.2066 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- 2.8531 -1.4603 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- 4.8832 -4.1685 3.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- 4.7552 -1.2331 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- 7.2786 -4.4920 3.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- 7.1391 -1.6089 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- 8.9925 -2.8014 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- 4.6752 -0.7005 3.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- 3.9243 1.3236 5.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- 6.5152 1.0198 3.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- 6.3506 0.5374 5.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- 7.2586 2.5762 5.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- 5.2586 3.3540 3.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- 2.9969 3.9963 2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- 5.5754 5.5964 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- 4.0646 6.1353 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- 3.0247 5.9538 4.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- 4.6796 5.7115 4.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- 3.6021 8.1677 3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- 5.3087 7.8338 3.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- 5.2988 8.6989 5.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- 1.8638 7.9056 4.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- 1.3493 8.3739 6.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- 2.8211 9.3962 7.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- 4.5210 9.3341 7.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- 4.0490 5.0920 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- 4.3165 2.4900 -2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- 5.4968 1.9633 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- 5.2027 1.1825 -4.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- 6.9000 1.3008 -4.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- 7.4165 0.1529 -2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- 7.3469 2.6480 -2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- 6.2062 3.3866 -3.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- 6.6020 5.6969 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- 7.2363 4.0496 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- 7.2589 4.8278 -2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- 3.0660 5.7943 -3.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- 2.3424 5.6166 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- 1.2633 6.9898 -2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- 0.1269 6.1284 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- -0.7598 5.9381 -3.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- -0.0457 4.3509 -3.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- 0.9629 5.0747 -6.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- -0.5026 4.6909 -5.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- -0.0638 4.4319 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- 0.6252 1.5383 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- -1.4433 3.3755 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- -1.7574 1.6724 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- 0.8947 2.6503 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- -0.8004 4.0151 3.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- -1.7359 2.5648 3.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -0.1230 2.8183 4.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- -0.9194 0.2200 2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- 0.6759 0.2323 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- 0.5194 0.5965 3.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- -2.0117 0.6913 -2.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- -1.2107 -0.1752 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- -1.8459 -2.4868 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- -2.9565 -1.2290 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- -2.4793 -1.8938 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- -3.2418 -3.9388 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- -4.4647 -3.3414 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- -4.6445 -3.0513 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- -4.8040 -0.5071 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- -3.5683 0.2648 0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- -4.7134 -0.8483 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- 1.7016 -2.0187 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- 2.2861 -1.4911 -5.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- 2.2690 -2.7243 -4.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- 5.0277 -1.3558 -5.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- 4.7685 -2.7106 -4.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- 6.4017 -1.9620 -2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
251
- 3.4650 -1.0665 -2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
252
- 3.5145 0.0667 -3.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
253
- 1.5888 0.9301 -3.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
254
- -0.0512 0.9141 -3.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
255
- 1.3123 0.7604 -4.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
256
- 0.3879 -1.0145 -6.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
257
- -2.3270 -2.0962 -6.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
258
- -1.9368 0.8723 -6.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
259
- -2.1242 0.4280 -5.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
260
- -4.2109 -1.3657 -4.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
261
- -3.9107 1.6897 -7.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
262
- -6.6733 -1.2242 -4.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
263
- -6.3706 1.8258 -7.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
264
- -7.7596 0.3819 -6.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
265
- -3.5325 -1.2418 -8.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
266
- -1.7390 -2.2264 -10.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
267
- -4.7169 -1.5641 -10.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
268
- -3.7603 -2.5731 -11.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
269
- -6.5733 -3.1844 -9.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
270
- -6.5692 -5.4339 -8.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
271
- -1.5099 -4.3987 -10.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
272
- -4.7771 -7.4777 -7.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
273
- -0.7698 -6.5628 -9.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
274
- -2.3766 -8.1020 -8.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
275
- -1.9624 0.6970 -12.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
276
- -1.8519 -1.0160 -12.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
277
  1 2 2 0
278
  1 3 1 0
279
  4 1 1 0
@@ -376,7 +376,7 @@
376
  96105 1 0
377
  97 99 1 0
378
  99100 1 0
379
- 99104 1 1
380
  100103 1 0
381
  102101 1 0
382
  101103 1 0
@@ -412,7 +412,7 @@
412
  3132 1 0
413
  3133 1 0
414
  4134 1 0
415
- 5135 1 1
416
  8136 1 0
417
  8137 1 0
418
  9138 1 0
@@ -425,7 +425,7 @@
425
  12145 1 0
426
  12146 1 0
427
  13147 1 0
428
- 14148 1 1
429
  17149 1 0
430
  17150 1 0
431
  18151 1 0
@@ -451,7 +451,7 @@
451
  32171 1 0
452
  32172 1 0
453
  33173 1 0
454
- 34174 1 1
455
  37175 1 0
456
  37176 1 0
457
  39177 1 0
@@ -465,7 +465,7 @@
465
  49185 1 0
466
  50186 1 0
467
  51187 1 0
468
- 52188 1 6
469
  55189 1 0
470
  55190 1 0
471
  56191 1 0
@@ -489,7 +489,7 @@
489
  70209 1 0
490
  70210 1 0
491
  71211 1 0
492
- 72212 1 1
493
  75213 1 0
494
  75214 1 0
495
  76215 1 0
@@ -508,7 +508,7 @@
508
  87228 1 0
509
  87229 1 0
510
  88230 1 0
511
- 89231 1 1
512
  92232 1 0
513
  92233 1 0
514
  93234 1 0
 
2
  RDKit 3D
3
 
4
  272276 0 0 0 0 0 0 0 0999 V2000
5
+ 2.9518 -6.5676 3.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 3.4803 -5.8561 2.2786 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 3.5841 -7.8291 3.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 1.7309 -6.2796 3.6905 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 0.9553 -5.1119 3.2470 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ 1.3457 -3.8295 4.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 0.7496 -2.7669 3.9116 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -0.5558 -5.3703 3.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -1.0590 -6.5171 2.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -1.1735 -6.1374 0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -1.3546 -7.3732 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -1.5988 -6.9795 -1.2920 N 0 0 0 0 0 4 0 0 0 0 0 0
17
+ 2.4626 -3.9467 4.8472 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 2.9352 -2.8219 5.6466 C 0 0 2 0 0 0 0 0 0 0 0 0
19
+ 4.4232 -3.0013 6.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 4.9179 -2.4438 7.0307 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 2.0281 -2.5646 6.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 1.6344 -1.0899 7.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 2.8127 -0.1578 7.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 2.3471 1.2784 7.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 3.5272 2.1456 7.7521 N 0 0 0 0 0 4 0 0 0 0 0 0
26
+ 5.1831 -3.7261 5.1615 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 6.6374 -3.5117 5.0379 C 0 0 2 0 0 0 0 0 0 0 0 0
28
+ 6.8523 -3.0056 3.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 7.4996 -3.6253 2.7475 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 7.4374 -4.8001 5.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 7.9545 -4.9885 6.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 6.9203 -5.4742 7.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 7.5967 -5.9502 8.9629 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 6.9989 -6.5654 9.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 5.6793 -6.7519 10.0351 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ 7.7366 -7.0098 11.0193 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 6.1839 -1.8347 3.2730 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 6.2384 -1.2942 1.9018 C 0 0 2 0 0 0 0 0 0 0 0 0
39
+ 5.9118 0.2269 1.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 5.8853 0.8375 3.0319 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 5.2965 -2.1041 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 5.7111 -2.1362 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 6.9588 -2.6551 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 4.8440 -1.6612 -1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 7.3468 -2.6647 -2.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 5.2297 -1.6742 -2.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 6.4805 -2.1665 -3.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 6.8190 -2.1407 -4.4863 O 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 5.7318 0.8224 0.7364 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 5.8491 2.2657 0.4733 C 0 0 2 0 0 0 0 0 0 0 0 0
51
+ 4.7805 3.1933 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 3.8212 2.7949 1.7690 O 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 5.7926 2.4327 -1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 6.7741 1.5785 -1.6539 O 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 4.9894 4.5530 0.8615 N 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 3.8837 5.4955 1.0414 C 0 0 2 0 0 0 0 0 0 0 0 0
57
+ 2.8376 5.2699 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 3.1063 4.5732 -1.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 4.3734 6.9590 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 4.8846 7.4666 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 5.1284 8.9764 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 5.4219 9.5015 -1.6547 N 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 4.5228 9.7231 -2.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 3.2208 9.4630 -2.4722 N 0 0 0 0 0 4 0 0 0 0 0 0
65
+ 4.9306 10.2195 -3.8004 N 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -0.5587 5.5334 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 1.6678 5.9727 0.0867 N 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -0.0068 5.7020 1.8772 O 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 0.3160 5.7072 -0.5336 C 0 0 1 0 0 0 0 0 0 0 0 0
70
+ 0.3061 4.4906 -1.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 1.3833 3.5088 -3.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 1.9604 3.8322 -4.9565 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 0.8941 4.7782 -2.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -0.1142 7.0020 -1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -1.8861 5.3015 0.8397 N 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -2.9343 4.9491 -0.1221 C 0 0 2 0 0 0 0 0 0 0 0 0
77
+ -3.4276 6.1416 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -3.2234 7.3045 -0.6182 O 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -4.1190 4.2974 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -4.9640 5.2556 1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -6.1299 4.5162 2.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -6.2268 3.2939 2.1246 O 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -7.0856 5.3092 2.6409 N 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -4.1518 5.9059 -2.1027 N 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -4.2649 4.6433 -2.8554 C 0 0 2 0 0 0 0 0 0 0 0 0
86
+ -2.9743 4.5100 -3.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -2.4284 5.5047 -4.1706 O 0 0 0 0 0 0 0 0 0 0 0 0
88
+ -5.5116 4.6326 -3.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -6.8036 4.2309 -3.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -7.2712 5.2836 -2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -7.9217 3.9447 -4.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -2.2977 3.3292 -3.7650 N 0 0 0 0 0 0 0 0 0 0 0 0
93
+ -2.7304 1.9315 -4.0120 C 0 0 2 0 0 0 0 0 0 0 0 0
94
+ -3.0106 1.8053 -5.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
95
+ -3.8227 2.5640 -6.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -3.9001 1.3723 -3.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
97
+ -3.6415 1.1872 -1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ -4.9526 0.8105 -0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ -2.5919 0.1252 -1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ -2.3343 -1.2305 -5.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
101
+ -2.3922 0.9020 -6.3386 N 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -2.1766 -1.2861 -4.0026 O 0 0 0 0 0 0 0 0 0 0 0 0
103
+ -1.4946 -0.2608 -6.1202 C 0 0 1 0 0 0 0 0 0 0 0 0
104
+ -0.1327 0.0422 -5.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
105
+ 0.4635 2.3592 -6.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
106
+ 1.5856 3.3284 -6.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ 0.8991 0.9084 -6.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
108
+ -1.2049 -0.9166 -7.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ -3.3858 -1.8695 -5.8457 N 0 0 0 0 0 0 0 0 0 0 0 0
110
+ -4.5699 -2.2917 -5.0875 C 0 0 2 0 0 0 0 0 0 0 0 0
111
+ -4.3063 -3.3870 -4.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
112
+ -3.2742 -4.0487 -3.9261 O 0 0 0 0 0 0 0 0 0 0 0 0
113
+ -5.6789 -2.8088 -6.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
114
+ -5.9672 -1.8943 -7.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
115
+ -5.7279 -2.3405 -8.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ -6.4337 -0.5873 -6.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
117
+ -5.9395 -1.4925 -9.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ -6.6366 0.2607 -8.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ -6.3859 -0.1895 -9.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ -5.3907 -3.6046 -3.1709 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ -5.2224 -4.4562 -1.9854 C 0 0 2 0 0 0 0 0 0 0 0 0
122
+ -4.9584 -5.9125 -2.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
123
+ -4.0077 -6.5669 -1.9973 O 0 0 0 0 0 0 0 0 0 0 0 0
124
+ -6.4643 -4.3983 -1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
125
+ -6.3176 -5.2105 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
126
+ -6.8959 -6.4417 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
127
+ -5.5461 -4.8820 1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
128
+ -6.5184 -6.8628 1.6503 N 0 0 0 0 0 0 0 0 0 0 0 0
129
+ -5.6682 -5.9428 2.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
130
+ -4.7520 -3.7759 1.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
131
+ -5.0362 -5.9613 3.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
132
+ -4.1217 -3.7725 2.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
133
+ -4.2564 -4.8500 3.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
134
+ -5.8582 -6.4499 -3.3076 N 0 0 0 0 0 0 0 0 0 0 0 0
135
+ 3.3530 -7.9629 4.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ 3.2135 -8.6830 3.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ 4.6716 -7.7573 3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ 1.3048 -6.9440 4.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ 1.2199 -4.9074 2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ -0.7994 -5.6079 4.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ -1.1086 -4.4547 3.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ -0.4158 -7.3966 2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ -2.0535 -6.8176 2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ -0.2777 -5.5974 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ -2.0214 -5.4529 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ -2.2021 -7.9897 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ -0.4449 -7.9830 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ -2.6114 -6.7684 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ -1.4061 -7.7359 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ -1.0992 -6.1416 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ 2.7856 -4.8827 5.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ 2.9194 -1.9507 4.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ 1.0958 -3.1348 6.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ 2.4994 -2.9258 7.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ 0.9172 -1.0218 7.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ 1.1045 -0.7478 6.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ 3.5265 -0.1853 6.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ 3.3385 -0.5017 8.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ 1.7077 1.3762 8.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ 1.8286 1.6712 6.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ 4.1590 2.1450 6.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ 4.0702 1.8503 8.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ 3.2451 3.1207 7.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ 4.7143 -3.9861 4.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ 6.9656 -2.7125 5.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ 6.8692 -5.6840 4.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ 8.3429 -4.7828 4.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ 8.7613 -5.7362 6.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ 8.4254 -4.0655 7.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ 6.2477 -4.6590 8.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ 6.3523 -6.3114 7.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ 8.6076 -5.8575 9.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ 5.2358 -7.2191 10.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ 5.0835 -6.4135 9.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ 7.3211 -7.4838 11.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ 8.7455 -6.9180 11.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ 5.9713 -1.1678 4.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ 7.2815 -1.3716 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ 5.2318 -3.1522 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ 4.2765 -1.7120 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ 7.6471 -3.0611 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ 3.8639 -1.2695 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ 8.3212 -3.0622 -2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ 4.5542 -1.3066 -3.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ 7.6925 -2.5566 -4.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ 6.1064 0.2953 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ 6.8318 2.5615 0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ 4.8070 2.1428 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ 6.0040 3.4541 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ 6.5947 1.5439 -2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ 5.6404 4.7814 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ 3.4037 5.2732 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ 5.1669 7.0819 1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ 3.5415 7.6021 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ 5.8141 6.9525 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ 4.1626 7.2392 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ 5.9891 9.2147 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ 4.2758 9.5274 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ 6.3696 9.8059 -1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ 2.5669 9.5880 -3.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ 2.8320 9.1447 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ 5.9017 10.4448 -3.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ 4.2735 10.4303 -4.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ 1.5413 6.3300 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ 0.8158 3.6415 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ -0.7133 4.1401 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ 0.5675 2.7819 -3.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ 2.1708 3.0293 -3.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ 2.8013 4.5232 -4.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ 1.7248 5.4899 -2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ 0.1313 5.2672 -3.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ -0.9998 6.8488 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ -0.3456 7.7931 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ 0.6732 7.3901 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ -2.1972 5.3888 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ -2.4977 4.2068 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ -3.7355 3.4901 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ -4.7877 3.8145 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ -5.3572 6.0734 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ -4.3717 5.6910 2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ -7.9180 4.8519 2.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ -7.1601 6.2982 2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ -4.2794 6.7551 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ -4.3032 3.8283 -2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ -5.6467 5.6092 -4.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ -5.3559 3.9163 -4.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ -6.6191 3.3017 -2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ -8.2324 5.0015 -1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ -6.5652 5.3844 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ -7.3899 6.2649 -2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ -7.6285 3.1410 -4.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ -8.8331 3.6196 -3.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ -8.1618 4.8335 -4.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ -1.4613 3.5425 -4.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ -1.8471 1.3528 -3.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ -4.7847 1.9944 -3.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ -4.1838 0.4001 -3.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ -3.2846 2.1277 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ -5.3470 -0.1381 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ -5.7136 1.5803 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ -4.8024 0.7051 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ -1.6292 0.3467 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ -2.9191 -0.8682 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ -2.4196 0.0777 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ -2.7313 1.0245 -7.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ -0.2669 0.4650 -4.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ 0.3583 -0.9258 -5.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ -0.3721 2.6215 -5.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ 0.0936 2.4898 -7.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ 2.1261 3.6474 -7.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
251
+ 1.1672 0.4603 -7.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
252
+ 1.8198 0.8765 -5.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
253
+ -0.6156 -1.8328 -7.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
254
+ -0.6621 -0.2341 -8.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
255
+ -2.1142 -1.1852 -8.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
256
+ -3.6109 -1.5009 -6.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
257
+ -4.9251 -1.4021 -4.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
258
+ -6.6160 -2.9572 -5.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
259
+ -5.3968 -3.8029 -6.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
260
+ -5.3738 -3.3536 -8.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
261
+ -6.6439 -0.2067 -6.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
262
+ -5.7584 -1.8492 -10.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
263
+ -6.9970 1.2758 -7.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
264
+ -6.5529 0.4668 -10.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
265
+ -6.0678 -2.8511 -3.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
266
+ -4.3301 -4.1067 -1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
267
+ -6.6673 -3.3549 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
268
+ -7.3540 -4.7362 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
269
+ -7.5673 -7.0429 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
270
+ -6.8354 -7.7132 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
271
+ -4.6512 -2.9190 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
272
+ -5.1661 -6.7884 4.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
273
+ -3.5329 -2.9064 3.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
274
+ -3.7746 -4.8232 4.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
275
+ -5.6875 -7.3737 -3.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
276
+ -6.5003 -5.8548 -3.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
277
  1 2 2 0
278
  1 3 1 0
279
  4 1 1 0
 
376
  96105 1 0
377
  97 99 1 0
378
  99100 1 0
379
+ 99104 1 6
380
  100103 1 0
381
  102101 1 0
382
  101103 1 0
 
412
  3132 1 0
413
  3133 1 0
414
  4134 1 0
415
+ 5135 1 6
416
  8136 1 0
417
  8137 1 0
418
  9138 1 0
 
425
  12145 1 0
426
  12146 1 0
427
  13147 1 0
428
+ 14148 1 6
429
  17149 1 0
430
  17150 1 0
431
  18151 1 0
 
451
  32171 1 0
452
  32172 1 0
453
  33173 1 0
454
+ 34174 1 6
455
  37175 1 0
456
  37176 1 0
457
  39177 1 0
 
465
  49185 1 0
466
  50186 1 0
467
  51187 1 0
468
+ 52188 1 1
469
  55189 1 0
470
  55190 1 0
471
  56191 1 0
 
489
  70209 1 0
490
  70210 1 0
491
  71211 1 0
492
+ 72212 1 6
493
  75213 1 0
494
  75214 1 0
495
  76215 1 0
 
508
  87228 1 0
509
  87229 1 0
510
  88230 1 0
511
+ 89231 1 6
512
  92232 1 0
513
  92233 1 0
514
  93234 1 0
5zjz/5zjz_input_conf_3.sdf CHANGED
@@ -2,278 +2,278 @@
2
  RDKit 3D
3
 
4
  272276 0 0 0 0 0 0 0 0999 V2000
5
- 2.0813 3.2841 6.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 2.3034 2.5055 5.6045 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- 2.0129 2.8314 7.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 1.9002 4.6339 6.3578 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 1.9878 5.1992 5.0106 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- 3.4753 5.1259 4.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 4.3502 5.6600 5.2674 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- 1.5417 6.6675 4.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 0.0363 6.9235 5.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -0.4640 6.7963 6.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -1.9304 7.1974 6.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -2.0848 8.6714 6.7077 N 0 0 0 0 0 4 0 0 0 0 0 0
17
- 3.7158 4.3957 3.4482 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- 5.0672 4.0707 2.9537 C 0 0 2 0 0 0 0 0 0 0 0 0
19
- 5.6970 2.8312 3.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 6.8637 2.4992 3.4519 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- 6.0055 5.3025 2.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 7.3947 5.1221 2.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 7.4299 4.6293 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 7.1516 5.7453 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 7.3314 5.2251 -1.5994 N 0 0 0 0 0 4 0 0 0 0 0 0
26
- 4.8429 2.0380 4.4014 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 5.2528 0.7153 4.8629 C 0 0 2 0 0 0 0 0 0 0 0 0
28
- 4.5573 -0.3258 3.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 5.0500 -0.6920 2.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- 5.0269 0.5461 6.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 5.6660 -0.7428 6.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 5.7249 -0.7584 8.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 6.5609 -1.8647 8.9197 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- 6.1534 -3.1007 9.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- 4.8767 -3.4670 9.1813 N 0 0 0 0 0 4 0 0 0 0 0 0
36
- 7.0616 -3.9925 9.6591 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 3.3141 -0.7629 4.3729 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- 2.5196 -1.5867 3.4547 C 0 0 2 0 0 0 0 0 0 0 0 0
39
- 1.6041 -0.5792 2.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- 1.0231 0.3101 3.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 1.6936 -2.6558 4.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 2.4589 -3.7271 4.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
43
- 1.7558 -4.5178 5.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- 3.8144 -4.0148 4.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.3948 -5.5445 6.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- 4.4605 -5.0263 5.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
47
- 3.7454 -5.7807 6.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- 4.4166 -6.7571 7.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
49
- 1.5824 -0.6811 1.3565 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- 1.1080 0.4971 0.6190 C 0 0 2 0 0 0 0 0 0 0 0 0
51
- -0.4321 0.5658 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
52
- -1.0395 1.5776 0.8437 O 0 0 0 0 0 0 0 0 0 0 0 0
53
- 1.8330 0.6520 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
54
- 2.8316 1.6716 -0.6490 O 0 0 0 0 0 0 0 0 0 0 0 0
55
- -1.1033 -0.5339 -0.1014 N 0 0 0 0 0 0 0 0 0 0 0 0
56
- -2.5660 -0.5891 0.1298 C 0 0 2 0 0 0 0 0 0 0 0 0
57
- -2.7167 -0.8945 1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
58
- -1.7200 -1.0612 2.2965 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- -3.5500 -1.3188 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
60
- -4.0865 -2.7158 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
61
- -5.3719 -3.0662 -1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- -5.5996 -4.5238 -1.2237 N 0 0 0 0 0 0 0 0 0 0 0 0
63
- -6.7727 -5.1513 -1.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- -7.9078 -4.4941 -1.6185 N 0 0 0 0 0 4 0 0 0 0 0 0
65
- -6.7972 -6.4876 -1.2842 N 0 0 0 0 0 0 0 0 0 0 0 0
66
- -3.5772 1.0455 3.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
67
- -3.9901 -0.8307 2.0994 N 0 0 0 0 0 0 0 0 0 0 0 0
68
- -3.0959 1.4711 4.6712 O 0 0 0 0 0 0 0 0 0 0 0 0
69
- -4.1238 -0.4546 3.5053 C 0 0 1 0 0 0 0 0 0 0 0 0
70
- -3.3318 -1.4373 4.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
71
- -1.8147 -3.4682 3.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
72
- -1.5374 -4.8070 3.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- -3.2622 -2.9404 4.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- -5.6006 -0.4803 3.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- -3.6768 1.9541 2.5781 N 0 0 0 0 0 0 0 0 0 0 0 0
76
- -4.7570 2.1503 1.5970 C 0 0 2 0 0 0 0 0 0 0 0 0
77
- -4.3931 2.3037 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
78
- -5.2507 2.0695 -0.7709 O 0 0 0 0 0 0 0 0 0 0 0 0
79
- -5.7196 3.2703 2.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
80
- -5.1281 4.6828 2.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- -6.0701 5.6709 2.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- -6.5898 5.4885 3.7596 O 0 0 0 0 0 0 0 0 0 0 0 0
83
- -6.2809 6.8265 1.9658 N 0 0 0 0 0 0 0 0 0 0 0 0
84
- -3.1215 2.7182 -0.2775 N 0 0 0 0 0 0 0 0 0 0 0 0
85
- -2.6965 2.8474 -1.6981 C 0 0 2 0 0 0 0 0 0 0 0 0
86
- -1.1918 2.4934 -1.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
87
- -0.2721 3.1080 -1.4169 O 0 0 0 0 0 0 0 0 0 0 0 0
88
- -2.8203 4.3349 -2.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- -4.2544 4.8567 -2.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- -4.2381 6.3868 -2.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- -4.8774 4.2934 -3.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- -0.7994 1.5499 -2.9008 N 0 0 0 0 0 0 0 0 0 0 0 0
93
- -1.4519 0.3253 -3.4143 C 0 0 2 0 0 0 0 0 0 0 0 0
94
- -0.3187 -0.7138 -3.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
95
- 0.2786 -0.6910 -4.8233 O 0 0 0 0 0 0 0 0 0 0 0 0
96
- -2.3155 0.6943 -4.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
97
- -2.8613 -0.4481 -5.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- -3.8622 0.1222 -6.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- -3.5206 -1.5731 -4.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- 0.3662 -3.7242 -3.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
101
- 0.3311 -1.3889 -2.7156 N 0 0 0 0 0 0 0 0 0 0 0 0
102
- -0.2252 -4.7960 -4.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
103
- 0.3885 -2.9191 -2.5470 C 0 0 1 0 0 0 0 0 0 0 0 0
104
- -0.7166 -3.4599 -1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
105
- -1.4891 -4.3099 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
106
- -1.2959 -5.1321 2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- -0.2883 -4.0663 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
108
- 1.7998 -3.2176 -1.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- 1.2181 -3.2259 -4.8681 N 0 0 0 0 0 0 0 0 0 0 0 0
110
- 1.4971 -3.9151 -6.1356 C 0 0 2 0 0 0 0 0 0 0 0 0
111
- 0.3703 -3.6331 -7.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
112
- -0.6293 -2.9653 -6.8934 O 0 0 0 0 0 0 0 0 0 0 0 0
113
- 1.8455 -5.4084 -6.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
114
- 2.9130 -5.7406 -5.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
115
- 4.2294 -5.2689 -5.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- 2.5985 -6.5608 -3.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
117
- 5.2018 -5.6045 -4.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- 3.5720 -6.8946 -2.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- 4.8714 -6.4187 -3.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- 0.6219 -4.1007 -8.4308 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- -0.2703 -3.8172 -9.5619 C 0 0 2 0 0 0 0 0 0 0 0 0
122
- -0.0963 -4.9851 -10.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
123
- -1.0044 -5.7600 -10.8423 O 0 0 0 0 0 0 0 0 0 0 0 0
124
- 0.0713 -2.4540 -10.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
125
- -0.7669 -2.0825 -11.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
126
- -0.3939 -2.1524 -12.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
127
- -2.1004 -1.5693 -11.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
128
- -1.4349 -1.7034 -13.4575 N 0 0 0 0 0 0 0 0 0 0 0 0
129
- -2.4848 -1.3336 -12.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
130
- -3.0191 -1.2778 -10.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
131
- -3.7364 -0.8091 -12.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
132
- -4.2815 -0.7695 -10.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
133
- -4.6312 -0.5338 -11.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
134
- 1.1594 -5.1646 -11.0751 N 0 0 0 0 0 0 0 0 0 0 0 0
135
- 3.0245 2.6390 8.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- 1.4187 1.9183 8.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- 1.5371 3.5883 8.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- 2.2661 5.2152 7.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- 1.3793 4.5905 4.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- 1.8224 7.0768 3.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- 2.0979 7.2580 5.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- -0.1658 7.9432 4.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- -0.5348 6.2487 4.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- -0.3714 5.7515 6.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- 0.1693 7.3896 7.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- -2.5695 6.7694 5.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- -2.2971 6.8959 7.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- -3.0749 8.9348 6.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- -1.5675 9.1509 7.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- -1.7807 9.0743 5.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- 2.9848 3.7408 3.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- 4.8720 3.7301 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- 5.4755 6.1087 2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- 6.2015 5.6813 3.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- 7.9914 4.4475 2.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- 7.9205 6.0859 2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- 8.4385 4.2381 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- 6.7377 3.7942 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- 7.8526 6.5753 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- 6.1259 6.1171 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- 6.6754 4.4642 -1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- 7.1827 5.9682 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- 8.2841 4.8581 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- 3.8775 2.3209 4.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- 6.3286 0.5899 4.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- 3.9627 0.5538 6.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- 5.4628 1.4044 6.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- 5.1126 -1.6199 6.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- 6.6845 -0.8319 6.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- 4.7271 -0.8145 8.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- 6.1869 0.1664 8.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- 7.5423 -1.6639 9.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- 4.5861 -4.4175 9.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- 4.1514 -2.8374 8.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- 6.7828 -4.9324 9.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- 8.0488 -3.8142 9.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- 2.7599 -0.0992 4.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- 3.1700 -2.0635 2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- 1.0924 -3.1800 3.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- 0.9987 -2.1640 4.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- 0.6911 -4.3490 6.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- 4.4001 -3.4772 3.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- 1.8178 -6.1510 7.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- 5.5072 -5.2486 5.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- 3.7641 -7.4201 7.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- 2.4007 -1.1417 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- 1.3860 1.3731 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- 2.3558 -0.2674 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- 1.1742 0.9187 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- 2.3651 2.5178 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- -0.5991 -1.3887 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- -2.8754 0.4363 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- -4.4359 -0.6675 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- -3.1501 -1.3729 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- -4.2671 -2.8730 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- -3.3386 -3.4393 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- -6.2236 -2.5454 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- -5.2876 -2.7749 -2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- -4.7934 -5.1161 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- -7.9462 -3.4934 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- -8.7863 -4.9929 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- -7.6656 -7.0038 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- -5.9507 -7.0303 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- -4.7395 -0.5826 1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- -3.7814 -1.4077 5.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- -2.3120 -1.0543 4.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- -1.4511 -3.5315 4.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- -1.1325 -2.7562 3.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- -1.4206 -5.6137 4.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- -3.8249 -3.5485 4.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- -3.7485 -3.1011 3.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- -5.7533 0.0257 4.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- -5.9643 -1.5111 4.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- -6.2476 0.0210 3.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- -3.1639 2.7928 2.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- -5.3659 1.2479 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- -6.0738 3.0391 3.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- -6.6088 3.2544 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- -4.1895 4.7270 2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- -4.9092 4.9936 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- -6.2108 6.8412 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- -7.0212 7.4188 2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- -2.3709 2.6327 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- -3.3320 2.2198 -2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- -2.3316 4.9462 -1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- -2.2484 4.5080 -3.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- -4.8823 4.5688 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- -3.5852 6.7444 -3.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- -5.2431 6.7878 -2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -3.8715 6.8125 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- -4.2955 4.5956 -4.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- -5.9020 4.6596 -3.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- -4.9197 3.1999 -3.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- 0.1810 1.6337 -3.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- -2.0745 -0.0490 -2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- -3.1702 1.2814 -4.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- -1.7504 1.3768 -5.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- -2.0352 -0.8796 -6.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- -4.7658 0.4760 -6.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- -3.4319 0.9629 -7.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- -4.1590 -0.6319 -7.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- -4.2610 -1.1804 -4.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- -2.7842 -2.1486 -4.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- -4.0295 -2.2768 -5.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- 1.2961 -1.1635 -2.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- -1.3349 -4.2180 -2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- -1.3986 -2.6391 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- -2.2509 -4.8619 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- -1.9198 -3.3505 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- -1.0220 -6.1710 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
251
- 0.4100 -3.4025 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
252
- 0.2298 -5.0194 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
253
- 1.9610 -2.6832 -1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
254
- 1.9396 -4.2923 -1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
255
- 2.6013 -2.9012 -2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
256
- 1.1779 -2.2123 -4.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
257
- 2.3762 -3.3825 -6.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
258
- 2.1972 -5.7802 -7.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
259
- 0.9393 -5.9909 -5.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
260
- 4.5104 -4.6522 -6.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
261
- 1.5862 -6.9487 -3.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
262
- 6.2238 -5.2478 -4.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
263
- 3.3158 -7.5451 -2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
264
- 5.6357 -6.7037 -2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
265
- 1.4578 -4.6375 -8.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
266
- -1.3061 -3.8299 -9.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
267
- 1.1316 -2.4044 -10.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
268
- -0.0559 -1.6823 -9.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
269
- 0.5200 -2.4805 -13.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
270
- -1.4381 -1.6448 -14.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
271
- -2.7484 -1.4492 -9.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
272
- -4.0147 -0.6282 -14.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
273
- -4.9912 -0.5455 -9.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
274
- -5.6112 -0.1312 -12.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
275
- 1.1738 -5.8654 -11.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
276
- 1.7161 -4.3491 -11.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
277
  1 2 2 0
278
  1 3 1 0
279
  4 1 1 0
@@ -339,7 +339,7 @@
339
  62 64 2 0
340
  62 65 1 0
341
  71 62 1 0
342
- 65 63 1 6
343
  65 66 1 0
344
  65 70 1 0
345
  66 69 1 0
@@ -412,7 +412,7 @@
412
  3132 1 0
413
  3133 1 0
414
  4134 1 0
415
- 5135 1 6
416
  8136 1 0
417
  8137 1 0
418
  9138 1 0
@@ -460,7 +460,7 @@
460
  42180 1 0
461
  44181 1 0
462
  45182 1 0
463
- 46183 1 1
464
  49184 1 0
465
  49185 1 0
466
  50186 1 0
@@ -508,7 +508,7 @@
508
  87228 1 0
509
  87229 1 0
510
  88230 1 0
511
- 89231 1 1
512
  92232 1 0
513
  92233 1 0
514
  93234 1 0
 
2
  RDKit 3D
3
 
4
  272276 0 0 0 0 0 0 0 0999 V2000
5
+ 1.3281 5.7697 5.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 1.4438 6.9352 4.8927 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 2.1168 5.1878 6.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 0.4077 4.8984 4.6968 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -0.3379 5.1784 3.4650 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ 0.5517 4.6584 2.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 1.0505 3.5250 2.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -0.9286 6.5961 3.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -1.8062 6.9572 4.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -1.7271 8.4453 4.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -2.5253 9.3790 4.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -3.9560 9.3382 4.4569 N 0 0 0 0 0 4 0 0 0 0 0 0
17
+ 0.7338 5.4408 1.1731 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 1.6336 4.9083 0.1492 C 0 0 2 0 0 0 0 0 0 0 0 0
19
+ 3.1060 5.1434 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 3.5064 6.2170 0.9597 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.3296 5.3531 -1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 1.1958 6.8481 -1.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 2.4343 7.7472 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.6840 7.3069 -2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 3.4569 7.2578 -3.7608 N 0 0 0 0 0 4 0 0 0 0 0 0
26
+ 3.9660 4.1250 0.1162 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 5.4285 4.2947 0.1587 C 0 0 2 0 0 0 0 0 0 0 0 0
28
+ 6.0837 3.9541 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 7.2941 3.9474 -1.3856 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 6.1073 3.6378 1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 6.0805 2.1027 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 6.7698 1.5583 2.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 7.2163 0.1805 2.4982 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 8.4668 -0.2720 2.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 9.4088 0.4637 3.3035 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ 8.8124 -1.4722 2.2430 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 5.1608 3.7394 -2.2326 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 5.5156 3.6800 -3.6443 C 0 0 2 0 0 0 0 0 0 0 0 0
39
+ 4.1866 3.8869 -4.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 4.0383 4.7499 -5.2987 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 6.1229 2.3233 -4.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 7.6012 2.3070 -4.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 8.5287 1.9482 -3.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 8.0685 2.5601 -5.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 9.8789 1.8217 -3.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 9.4179 2.4051 -5.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 10.3065 2.0225 -4.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 11.6343 1.8426 -5.2321 O 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 3.1575 3.0339 -4.0682 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 2.0761 2.6077 -5.0045 C 0 0 2 0 0 0 0 0 0 0 0 0
51
+ 1.0748 1.8021 -4.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 1.0061 2.0045 -2.9188 O 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 2.7051 1.7790 -6.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 3.4029 0.6738 -5.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 0.2503 0.8716 -4.7571 N 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -0.2363 -0.2653 -3.9497 C 0 0 2 0 0 0 0 0 0 0 0 0
57
+ 0.8849 -1.3291 -4.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 1.4119 -1.5428 -5.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -1.5025 -0.9154 -4.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -2.7600 -0.1051 -4.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -3.1340 0.8859 -5.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -4.4467 1.5746 -5.2443 N 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -5.2674 1.8591 -4.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -6.2179 2.7963 -4.3618 N 0 0 0 0 0 4 0 0 0 0 0 0
65
+ -5.1796 1.1849 -3.0705 N 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 2.5418 -3.6347 -1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 1.2008 -2.0070 -2.8618 N 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 3.4265 -4.4738 -1.2080 O 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 2.3292 -2.9835 -2.8187 C 0 0 1 0 0 0 0 0 0 0 0 0
70
+ 3.6886 -2.3047 -3.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 3.7061 -0.1395 -1.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 3.6326 0.0581 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 4.3942 -1.4550 -2.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 2.0240 -4.1697 -3.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 1.7742 -3.1469 -0.3581 N 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 2.0139 -3.6251 1.0206 C 0 0 2 0 0 0 0 0 0 0 0 0
77
+ 0.7624 -3.2602 1.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -0.3491 -3.0149 1.3635 O 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 3.3833 -3.0966 1.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 4.2392 -4.2111 2.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 5.6296 -3.7312 2.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 6.0166 -2.5508 2.5366 O 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 6.4623 -4.7148 2.9854 N 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 0.9288 -3.2931 3.2616 N 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -0.1255 -2.9340 4.2484 C 0 0 2 0 0 0 0 0 0 0 0 0
86
+ -0.0067 -1.4042 4.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 1.1046 -0.8538 4.2941 O 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 0.2154 -3.7507 5.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -0.7099 -3.7633 6.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -0.6036 -2.4962 7.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -2.1562 -4.1433 6.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -1.0915 -0.6010 4.5910 N 0 0 0 0 0 0 0 0 0 0 0 0
93
+ -2.5284 -0.8820 4.4978 C 0 0 2 0 0 0 0 0 0 0 0 0
94
+ -3.1276 -0.3129 3.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
95
+ -4.2973 0.0269 3.0739 O 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -3.3261 -0.4473 5.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
97
+ -3.2955 1.0074 6.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ -3.7962 2.0618 5.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ -1.9437 1.4352 6.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ -3.6035 -0.2419 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
101
+ -2.2963 -0.3409 2.1076 N 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -3.6280 -0.0579 -1.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
103
+ -2.5249 0.3912 0.8423 C 0 0 1 0 0 0 0 0 0 0 0 0
104
+ -1.1892 0.3504 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
105
+ 1.2437 0.8510 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
106
+ 2.5810 0.5033 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ 0.1026 0.5567 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
108
+ -2.8985 1.8620 1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ -4.6094 -0.9381 0.5291 N 0 0 0 0 0 0 0 0 0 0 0 0
110
+ -5.2904 -2.0697 -0.1034 C 0 0 2 0 0 0 0 0 0 0 0 0
111
+ -6.5811 -2.3872 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
112
+ -6.8936 -1.7536 1.6931 O 0 0 0 0 0 0 0 0 0 0 0 0
113
+ -4.3251 -3.2758 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
114
+ -4.4228 -4.1917 -1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
115
+ -4.5280 -5.5689 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ -4.3160 -3.6848 -2.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
117
+ -4.5387 -6.4321 -2.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ -4.3387 -4.5522 -3.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ -4.4530 -5.9242 -3.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ -7.3457 -3.4234 0.1901 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ -8.5588 -3.9121 0.8590 C 0 0 2 0 0 0 0 0 0 0 0 0
122
+ -8.2714 -4.7402 2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
123
+ -8.9352 -5.6886 2.5248 O 0 0 0 0 0 0 0 0 0 0 0 0
124
+ -9.5346 -4.6202 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
125
+ -8.8889 -5.5388 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
126
+ -8.5221 -5.1975 -2.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
127
+ -8.5470 -6.9283 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
128
+ -7.9952 -6.3088 -3.0021 N 0 0 0 0 0 0 0 0 0 0 0 0
129
+ -7.9830 -7.3718 -2.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
130
+ -8.6780 -7.8574 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
131
+ -7.5295 -8.6878 -2.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
132
+ -8.2225 -9.1733 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
133
+ -7.6560 -9.5778 -1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
134
+ -7.2485 -4.2718 2.9362 N 0 0 0 0 0 0 0 0 0 0 0 0
135
+ 1.7010 5.5326 7.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ 2.0811 4.0998 6.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ 3.1523 5.5063 6.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ 0.5510 3.9178 4.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ -1.1928 4.4881 3.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ -1.5313 6.6688 2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ -0.1332 7.3364 3.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ -1.5103 6.3759 5.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ -2.8449 6.6642 4.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ -0.6760 8.7462 4.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ -2.0820 8.5475 6.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ -2.4576 9.1072 3.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ -2.1954 10.4165 4.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ -4.5155 9.9693 3.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ -4.3681 8.4050 4.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ -4.1078 9.6416 5.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ 0.7599 6.4402 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ 1.4949 3.8258 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ 0.3687 4.8759 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ 2.0749 4.9069 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ 0.7909 6.9144 -2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ 0.4099 7.2705 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ 2.1402 8.7387 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ 2.6881 7.9101 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ 4.5039 8.0153 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ 4.0145 6.3169 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ 3.2130 8.1761 -4.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ 2.7339 6.5806 -4.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ 4.3041 6.9512 -4.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ 3.6008 3.1691 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ 5.6083 5.3816 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ 5.6235 4.0212 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ 7.1487 3.9842 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ 5.0367 1.7724 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ 6.5759 1.6978 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ 7.6031 2.2067 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ 6.0854 1.5757 3.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ 6.5475 -0.5390 2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ 9.1651 1.2518 3.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ 10.3010 0.0295 3.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ 9.6131 -1.4845 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ 8.0719 -2.1421 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ 4.1904 3.7262 -1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ 6.1772 4.5187 -3.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ 5.9091 1.5424 -3.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ 5.6369 1.9509 -4.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ 8.2002 1.7393 -2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ 7.3713 2.8314 -6.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ 10.5984 1.5519 -2.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ 9.7550 2.5814 -6.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ 11.8073 1.9512 -6.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ 3.3627 2.3381 -3.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ 1.5962 3.5096 -5.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ 1.9475 1.4255 -6.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ 3.4224 2.3848 -6.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ 3.6326 0.0697 -6.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ 0.5013 0.5728 -5.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ -0.3773 0.0288 -2.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ -1.6152 -1.8886 -4.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ -1.3931 -1.1244 -5.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ -2.6111 0.4419 -3.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ -3.6012 -0.7931 -4.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ -3.1448 0.3854 -6.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ -2.3946 1.6785 -5.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ -4.8264 1.8464 -6.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ -6.8328 3.0685 -3.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ -6.2552 3.3092 -5.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ -4.3804 0.6648 -2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ -5.9868 1.1192 -2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ 1.0271 -1.5167 -2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ 4.3884 -3.1119 -3.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ 3.5856 -1.6948 -4.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ 4.3078 0.6804 -2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ 2.7365 -0.0478 -2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ 4.5473 -0.1926 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ 4.6030 -2.0624 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ 5.3943 -1.2114 -2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ 1.1288 -4.6986 -3.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ 1.8765 -3.8678 -4.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ 2.8540 -4.8859 -3.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ 0.8065 -2.9371 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ 2.0480 -4.7212 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ 3.2511 -2.2791 2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ 3.9705 -2.6964 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ 4.3712 -5.0139 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ 3.7433 -4.6148 3.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ 7.3826 -4.4907 3.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ 6.1795 -5.6889 3.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ 1.8536 -3.0423 3.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ -1.0983 -3.2298 3.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ 1.2324 -3.4693 5.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ 0.2994 -4.8137 5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ -0.3249 -4.5672 7.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ -1.2179 -2.5838 8.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ -0.9314 -1.6140 7.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ 0.4264 -2.3380 7.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ -2.2133 -5.1027 5.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ -2.6465 -3.3991 5.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ -2.7371 -4.2372 7.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ -0.8206 0.3624 4.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ -2.6590 -1.9535 4.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ -3.0339 -1.0994 6.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ -4.3851 -0.6925 5.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ -3.9956 1.0196 7.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ -3.0794 2.2410 4.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ -4.7545 1.7819 4.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ -3.9510 3.0180 5.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ -1.5102 0.6669 7.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ -2.0515 2.3507 7.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ -1.2262 1.6782 6.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ -1.5194 -0.9805 2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ -1.2522 1.0974 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ -1.1140 -0.6304 -0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ 1.2227 1.9091 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ 1.0746 0.3040 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ 2.7015 0.6084 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
251
+ -0.0116 1.3845 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
252
+ 0.3225 -0.3358 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
253
+ -2.1904 2.3346 1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
254
+ -3.8960 1.9450 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
255
+ -2.9293 2.4425 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
256
+ -4.7493 -0.8190 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
257
+ -5.5765 -1.7548 -1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
258
+ -4.4744 -3.8588 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
259
+ -3.2760 -2.9483 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
260
+ -4.5942 -5.9934 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
261
+ -4.1933 -2.6199 -2.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
262
+ -4.6255 -7.5090 -2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
263
+ -4.2564 -4.1600 -4.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
264
+ -4.4650 -6.6045 -4.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
265
+ -6.9326 -4.0360 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
266
+ -9.0750 -3.0288 1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
267
+ -10.3011 -5.1781 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
268
+ -10.0722 -3.8520 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
269
+ -8.6232 -4.2678 -2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
270
+ -7.6625 -6.3402 -3.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
271
+ -9.1452 -7.5814 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
272
+ -7.1045 -9.0024 -3.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
273
+ -8.3449 -9.8915 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
274
+ -7.3323 -10.6095 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
275
+ -7.1713 -3.2507 2.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
276
+ -7.2282 -4.7405 3.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
277
  1 2 2 0
278
  1 3 1 0
279
  4 1 1 0
 
339
  62 64 2 0
340
  62 65 1 0
341
  71 62 1 0
342
+ 65 63 1 1
343
  65 66 1 0
344
  65 70 1 0
345
  66 69 1 0
 
412
  3132 1 0
413
  3133 1 0
414
  4134 1 0
415
+ 5135 1 1
416
  8136 1 0
417
  8137 1 0
418
  9138 1 0
 
460
  42180 1 0
461
  44181 1 0
462
  45182 1 0
463
+ 46183 1 6
464
  49184 1 0
465
  49185 1 0
466
  50186 1 0
 
508
  87228 1 0
509
  87229 1 0
510
  88230 1 0
511
+ 89231 1 6
512
  92232 1 0
513
  92233 1 0
514
  93234 1 0
5zjz/5zjz_input_conf_4.sdf CHANGED
@@ -2,278 +2,278 @@
2
  RDKit 3D
3
 
4
  272276 0 0 0 0 0 0 0 0999 V2000
5
- 0.2971 1.9786 -12.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 0.6757 0.8123 -12.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- 0.0167 2.6565 -13.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 0.1285 2.7697 -11.5377 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 0.2122 2.2250 -10.1903 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- -0.8879 2.9042 -9.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -1.2809 4.0475 -9.5731 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- 1.5933 2.4428 -9.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 2.7056 1.6671 -10.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 4.0649 1.8017 -9.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 5.1311 1.0297 -10.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 6.4386 1.1741 -9.6719 N 0 0 0 0 0 4 0 0 0 0 0 0
17
- -1.3913 2.1345 -8.3230 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- -2.2545 2.7342 -7.3041 C 0 0 2 0 0 0 0 0 0 0 0 0
19
- -1.3084 3.1311 -6.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.1348 2.7660 -6.1068 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- -3.3406 1.7301 -6.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -4.6912 2.4094 -6.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -5.8558 1.4327 -6.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -6.2635 0.6717 -7.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -7.5479 -0.0300 -7.4156 N 0 0 0 0 0 4 0 0 0 0 0 0
26
- -1.8689 3.8348 -5.0881 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- -1.0006 4.6836 -4.2370 C 0 0 2 0 0 0 0 0 0 0 0 0
28
- 0.1636 3.9736 -3.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 1.0755 4.6296 -2.9724 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- -1.8449 5.4384 -3.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -1.7623 6.9716 -3.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -0.3550 7.5553 -3.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 0.4126 7.0300 -2.0610 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- 0.4785 7.5403 -0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -0.3141 8.5385 -0.4303 N 0 0 0 0 0 4 0 0 0 0 0 0
36
- 1.3372 7.0235 0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 0.0399 2.6057 -3.3392 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- 1.2557 1.7867 -3.1682 C 0 0 2 0 0 0 0 0 0 0 0 0
39
- 1.1419 0.6023 -4.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- 2.0357 0.3172 -4.9529 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 1.4333 1.2316 -1.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 1.9897 2.2191 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
43
- 3.3773 2.3593 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- 1.1293 3.0019 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- 3.8945 3.2827 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- 1.6491 3.9171 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
47
- 3.0240 4.0549 1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- 3.4796 5.0078 1.9276 O 0 0 0 0 0 0 0 0 0 0 0 0
49
- -0.0081 -0.1619 -4.0428 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- -0.3162 -1.2477 -4.9831 C 0 0 2 0 0 0 0 0 0 0 0 0
51
- -1.7309 -1.8053 -4.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
52
- -2.7025 -1.4385 -5.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
53
- 0.7410 -2.3668 -4.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
54
- 1.7581 -2.1042 -5.9576 O 0 0 0 0 0 0 0 0 0 0 0 0
55
- -1.8554 -2.6576 -3.6467 N 0 0 0 0 0 0 0 0 0 0 0 0
56
- -3.1384 -3.2492 -3.2345 C 0 0 2 0 0 0 0 0 0 0 0 0
57
- -3.4013 -2.9388 -1.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
58
- -3.8761 -3.7722 -0.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- -3.2159 -4.7491 -3.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
60
- -2.1744 -5.6361 -2.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
61
- -2.5047 -7.1225 -3.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- -1.5758 -7.9774 -2.2925 N 0 0 0 0 0 0 0 0 0 0 0 0
63
- -1.6753 -9.3176 -2.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- -2.6419 -9.9974 -2.8311 N 0 0 0 0 0 4 0 0 0 0 0 0
65
- -0.7878 -10.0005 -1.4813 N 0 0 0 0 0 0 0 0 0 0 0 0
66
- -4.2185 0.1736 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
67
- -3.0756 -1.6427 -1.4100 N 0 0 0 0 0 0 0 0 0 0 0 0
68
- -4.5183 0.5002 -1.4347 O 0 0 0 0 0 0 0 0 0 0 0 0
69
- -3.1389 -0.9513 -0.0779 C 0 0 1 0 0 0 0 0 0 0 0 0
70
- -1.7733 -0.2130 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
71
- -0.0526 -2.1025 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
72
- 0.6679 -2.9941 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- -0.6800 -0.8805 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- -3.4233 -1.9270 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- -4.6923 1.0025 0.7029 N 0 0 0 0 0 0 0 0 0 0 0 0
76
- -4.8993 0.9581 2.1789 C 0 0 2 0 0 0 0 0 0 0 0 0
77
- -3.5983 0.7456 3.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
78
- -2.5073 1.1198 2.5608 O 0 0 0 0 0 0 0 0 0 0 0 0
79
- -6.2655 0.3635 2.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
80
- -6.4070 -1.1472 2.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- -6.9116 -1.7831 1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- -6.7963 -1.2865 0.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
83
- -7.4599 -3.0201 1.5332 N 0 0 0 0 0 0 0 0 0 0 0 0
84
- -3.5496 0.1525 4.2292 N 0 0 0 0 0 0 0 0 0 0 0 0
85
- -4.4213 0.3837 5.3864 C 0 0 2 0 0 0 0 0 0 0 0 0
86
- -3.7924 1.3588 6.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
87
- -4.4870 1.9694 7.2273 O 0 0 0 0 0 0 0 0 0 0 0 0
88
- -4.6759 -0.9763 6.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- -5.7264 -0.9839 7.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- -5.7901 -2.3767 7.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- -7.1165 -0.5854 6.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- -2.4244 1.3570 6.5751 N 0 0 0 0 0 0 0 0 0 0 0 0
93
- -1.5988 2.3008 5.7873 C 0 0 2 0 0 0 0 0 0 0 0 0
94
- -0.1467 2.0650 6.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
95
- 0.1904 2.0713 7.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
96
- -2.0350 3.7628 5.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
97
- -1.4005 4.8478 5.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- -0.0251 5.2977 5.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- -1.3651 4.4619 3.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- 2.8252 0.6699 5.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
101
- 0.7235 1.7727 5.2228 N 0 0 0 0 0 0 0 0 0 0 0 0
102
- 3.4306 1.7293 5.6729 O 0 0 0 0 0 0 0 0 0 0 0 0
103
- 1.4198 0.4507 5.1883 C 0 0 1 0 0 0 0 0 0 0 0 0
104
- 1.5815 0.1150 3.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
105
- 2.5737 -1.4507 1.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
106
- 1.7477 -2.7085 1.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- 2.6890 -0.8807 3.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
108
- 0.5887 -0.6533 5.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- 3.3812 -0.4032 6.5090 N 0 0 0 0 0 0 0 0 0 0 0 0
110
- 4.7596 -0.3703 7.0555 C 0 0 2 0 0 0 0 0 0 0 0 0
111
- 5.7429 -0.7708 5.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
112
- 6.8759 -0.3047 5.8162 O 0 0 0 0 0 0 0 0 0 0 0 0
113
- 4.8538 -1.3575 8.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
114
- 6.2135 -1.4649 8.8748 C 0 0 0 0 0 0 0 0 0 0 0 0
115
- 6.6015 -0.5696 9.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- 7.1027 -2.4724 8.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
117
- 7.8576 -0.6839 10.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- 8.3589 -2.5825 9.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- 8.7346 -1.6883 10.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- 5.2892 -1.7842 5.1101 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- 6.1441 -2.5010 4.1534 C 0 0 2 0 0 0 0 0 0 0 0 0
122
- 6.4095 -1.6349 2.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
123
- 6.1619 -1.9900 1.7478 O 0 0 0 0 0 0 0 0 0 0 0 0
124
- 5.4941 -3.8237 3.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
125
- 5.1571 -4.7539 4.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
126
- 3.9000 -4.9890 5.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
127
- 6.0739 -5.5847 5.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
128
- 4.0271 -5.9131 6.3674 N 0 0 0 0 0 0 0 0 0 0 0 0
129
- 5.3353 -6.2971 6.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
130
- 7.4646 -5.8076 5.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
131
- 5.9174 -7.2208 7.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
132
- 8.0611 -6.7304 6.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
133
- 7.2945 -7.4229 7.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
134
- 6.9986 -0.4228 3.1182 N 0 0 0 0 0 0 0 0 0 0 0 0
135
- -0.4489 3.6339 -13.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- -0.6639 2.0336 -14.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- 0.9556 2.7898 -14.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- -0.3109 3.6822 -11.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- -0.0134 1.1527 -10.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- 1.8387 3.5133 -9.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- 1.5639 2.1307 -8.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- 2.8000 2.0297 -11.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- 2.4319 0.6048 -10.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- 3.9953 1.4219 -8.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- 4.3437 2.8608 -9.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- 4.9105 -0.0412 -10.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- 5.2580 1.4148 -11.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- 6.7507 2.1532 -9.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- 7.1686 0.6427 -10.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- 6.4122 0.8234 -8.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- -0.7931 1.3792 -8.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- -2.7001 3.6505 -7.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- -3.0328 1.1834 -5.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- -3.4732 0.9861 -7.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- -4.9449 3.0707 -7.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- -4.6038 3.0504 -5.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- -5.5939 0.7250 -5.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- -6.7143 2.0108 -6.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- -6.4266 1.3445 -8.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- -5.5284 -0.0913 -7.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- -7.8296 -0.5719 -8.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- -8.3143 0.6278 -7.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- -7.4924 -0.6892 -6.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- -2.7516 4.2756 -5.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- -0.5222 5.3727 -4.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- -2.9014 5.1431 -3.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- -1.5369 5.1580 -2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- -2.3765 7.3955 -2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- -2.2089 7.2984 -4.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- 0.2170 7.3231 -4.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- -0.3870 8.6483 -3.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- 1.0571 6.2568 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- -0.2554 8.9194 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- -1.0022 8.9495 -1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- 1.4369 7.3799 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- 1.9583 6.2588 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- -0.6242 2.2300 -4.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- 2.1277 2.3803 -3.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- 0.4748 0.8772 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- 2.0855 0.3527 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- 4.0666 1.7474 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- 0.0509 2.8972 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- 4.9733 3.3809 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- 0.9853 4.5148 1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- 4.3870 4.7688 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- -0.6923 0.0913 -3.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- -0.3422 -0.7833 -5.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- 1.2171 -2.4861 -4.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- 0.2953 -3.3264 -5.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- 2.1212 -1.2097 -5.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- -1.0615 -2.8267 -3.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- -3.9481 -2.7538 -3.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- -4.2198 -5.1049 -3.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- -3.1116 -4.8772 -4.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- -2.1353 -5.4218 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- -1.1728 -5.4296 -3.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- -3.5173 -7.3215 -2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- -2.4323 -7.3902 -4.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- -0.8287 -7.5416 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- -2.7130 -11.0079 -2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- -3.3435 -9.5364 -3.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- -0.0222 -9.5513 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- -0.8377 -11.0106 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- -3.2253 -0.9885 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- -1.9182 0.8029 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- -1.3808 -0.0508 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- -0.8295 -2.7159 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- 0.6211 -1.8042 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- 0.2294 -3.9860 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- -1.0608 -1.1356 1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- 0.0999 -0.1316 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- -3.3498 -1.4707 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- -2.7179 -2.7648 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- -4.4169 -2.3603 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- -5.3348 1.6485 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- -5.0570 2.0320 2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- -7.0140 0.7514 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- -6.5746 0.7835 3.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- -5.4803 -1.6330 2.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- -7.1529 -1.3669 3.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- -7.8771 -3.4541 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- -7.7585 -3.3628 2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- -2.5839 0.0479 4.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- -5.3353 0.8615 5.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- -3.7263 -1.3506 6.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- -4.9751 -1.7045 5.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- -5.4253 -0.2815 7.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- -6.0788 -3.1393 7.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- -6.5206 -2.3939 8.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -4.8180 -2.6588 8.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- -7.4636 -1.2568 5.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- -7.8375 -0.6329 7.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- -7.1298 0.4384 6.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- -2.2383 1.5801 7.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- -1.6956 2.0271 4.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- -3.1159 3.8244 5.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- -1.8998 4.0387 7.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- -2.0544 5.7257 5.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- 0.7485 4.5468 5.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- -0.0444 5.5363 6.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- 0.2820 6.2047 5.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- -1.0727 5.3229 3.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- -0.6436 3.6617 3.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- -2.3502 4.1310 3.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- 1.4861 2.4508 5.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- 0.6179 -0.2524 3.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- 1.7850 1.0367 3.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- 2.2130 -0.6939 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- 3.5716 -1.7300 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- 2.1271 -3.5037 2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
251
- 3.6469 -0.3527 3.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
252
- 2.7122 -1.6982 4.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
253
- -0.4358 -0.6852 5.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
254
- 1.0242 -1.6461 5.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
255
- 0.5211 -0.5112 6.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
256
- 2.7541 -1.0808 6.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
257
- 4.9928 0.6547 7.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
258
- 4.1282 -1.0606 9.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
259
- 4.5322 -2.3598 7.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
260
- 5.9277 0.2118 10.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
261
- 6.8279 -3.1881 7.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
262
- 8.1517 0.0034 11.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
263
- 9.0423 -3.3670 8.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
264
- 9.7123 -1.7779 10.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
265
- 4.4408 -2.2443 5.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
266
- 7.1064 -2.6962 4.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
267
- 4.5743 -3.6157 3.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
268
- 6.1618 -4.3472 3.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
269
- 2.9304 -4.6020 5.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
270
- 3.2703 -6.2783 6.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
271
- 8.0814 -5.2802 4.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
272
- 5.3249 -7.7660 8.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
273
- 9.1328 -6.9090 6.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
274
- 7.7721 -8.1440 7.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
275
- 7.3332 -0.1710 4.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
276
- 7.2730 0.1483 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
277
  1 2 2 0
278
  1 3 1 0
279
  4 1 1 0
@@ -339,7 +339,7 @@
339
  62 64 2 0
340
  62 65 1 0
341
  71 62 1 0
342
- 65 63 1 6
343
  65 66 1 0
344
  65 70 1 0
345
  66 69 1 0
@@ -376,7 +376,7 @@
376
  96105 1 0
377
  97 99 1 0
378
  99100 1 0
379
- 99104 1 1
380
  100103 1 0
381
  102101 1 0
382
  101103 1 0
@@ -425,7 +425,7 @@
425
  12145 1 0
426
  12146 1 0
427
  13147 1 0
428
- 14148 1 6
429
  17149 1 0
430
  17150 1 0
431
  18151 1 0
@@ -438,7 +438,7 @@
438
  21158 1 0
439
  21159 1 0
440
  22160 1 0
441
- 23161 1 6
442
  26162 1 0
443
  26163 1 0
444
  27164 1 0
@@ -497,7 +497,7 @@
497
  79217 1 0
498
  79218 1 0
499
  80219 1 0
500
- 81220 1 6
501
  84221 1 0
502
  84222 1 0
503
  85223 1 0
@@ -508,7 +508,7 @@
508
  87228 1 0
509
  87229 1 0
510
  88230 1 0
511
- 89231 1 6
512
  92232 1 0
513
  92233 1 0
514
  93234 1 0
@@ -539,7 +539,7 @@
539
  114259 1 0
540
  115260 1 0
541
  116261 1 0
542
- 117262 1 1
543
  120263 1 0
544
  120264 1 0
545
  122265 1 0
 
2
  RDKit 3D
3
 
4
  272276 0 0 0 0 0 0 0 0999 V2000
5
+ 6.4449 5.6928 -0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 5.4785 6.2769 -1.4513 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 7.7552 6.3599 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 6.3722 4.3622 -0.5697 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 5.0797 3.7009 -0.7088 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ 4.1935 4.1936 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 4.5472 4.0964 1.6382 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 5.1864 2.1690 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 5.9829 1.4284 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 7.5189 1.4526 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 8.1412 0.9545 -1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 7.7850 -0.4621 -1.3386 N 0 0 0 0 0 4 0 0 0 0 0 0
17
+ 2.9662 4.7334 0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 2.2552 5.6414 1.0138 C 0 0 2 0 0 0 0 0 0 0 0 0
19
+ 1.9396 5.0394 2.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 1.7229 5.7508 3.3868 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 0.8910 6.0784 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 0.9775 7.1152 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 0.8172 6.5496 -2.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -0.5703 5.9730 -2.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -0.6560 5.5673 -3.7864 N 0 0 0 0 0 4 0 0 0 0 0 0
26
+ 1.7497 3.6740 2.4399 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 1.9659 2.9833 3.7109 C 0 0 2 0 0 0 0 0 0 0 0 0
28
+ 2.8759 1.7716 3.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 3.0550 1.3624 2.2339 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 0.6453 2.6271 4.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 0.6270 2.9684 5.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 0.4558 4.4617 6.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -0.9106 4.9232 5.9563 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.3276 6.1928 6.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -0.5015 7.1746 6.5097 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ -2.6141 6.4888 5.9242 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 3.4868 1.1955 4.4834 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 4.8705 0.6907 4.3229 C 0 0 2 0 0 0 0 0 0 0 0 0
39
+ 5.0117 -0.5135 3.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 5.9939 -0.6563 2.6317 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 5.3919 0.2957 5.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 6.7924 -0.2516 5.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 7.8526 0.1802 5.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 7.0559 -1.1895 6.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 9.1314 -0.3522 5.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 8.3416 -1.7028 7.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 9.3661 -1.2843 6.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 10.6345 -1.7654 6.3404 O 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 4.0552 -1.4960 3.4992 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 4.2595 -2.8067 2.8883 C 0 0 2 0 0 0 0 0 0 0 0 0
51
+ 2.9479 -3.3479 2.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 2.7260 -3.4008 1.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 4.9104 -3.7811 3.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 5.2782 -5.0163 3.2713 O 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 2.0023 -3.7372 3.2478 N 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 0.7278 -4.3263 2.8394 C 0 0 2 0 0 0 0 0 0 0 0 0
57
+ -0.4353 -3.3929 3.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -0.2342 -2.3411 3.8957 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 0.6525 -5.7493 3.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 0.1019 -6.7849 2.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 0.4928 -8.2179 2.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 1.9149 -8.4707 2.5011 N 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 2.4499 -9.6815 2.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 1.7296 -10.8008 2.3604 N 0 0 0 0 0 4 0 0 0 0 0 0
65
+ 3.7455 -9.7669 1.9364 N 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -4.0135 -4.2665 2.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -1.6874 -3.8327 2.8855 N 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -4.0172 -5.3684 3.3271 O 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -2.9794 -3.1787 3.2289 C 0 0 1 0 0 0 0 0 0 0 0 0
70
+ -3.1802 -1.7993 2.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -3.0735 0.7589 2.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -1.9057 1.1887 1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -2.8214 -0.5415 3.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -3.1393 -3.1079 4.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -4.7662 -4.1309 1.6264 N 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -4.1664 -4.0665 0.2800 C 0 0 2 0 0 0 0 0 0 0 0 0
77
+ -4.7192 -2.8226 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -5.0749 -1.7938 0.1164 O 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -4.3036 -5.4127 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -3.7999 -6.6360 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -4.8875 -7.2709 1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -6.0309 -6.8297 1.2405 O 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -4.5011 -8.3860 1.8640 N 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -4.6001 -2.6799 -1.8384 N 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -5.3033 -3.5026 -2.8396 C 0 0 2 0 0 0 0 0 0 0 0 0
86
+ -4.7213 -3.5139 -4.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -5.3932 -3.9273 -5.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
88
+ -6.8311 -3.2285 -2.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -7.2815 -1.7588 -3.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -7.0497 -1.2432 -4.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -8.7688 -1.6246 -2.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -3.4044 -3.2578 -4.5431 N 0 0 0 0 0 0 0 0 0 0 0 0
93
+ -2.4374 -2.4353 -3.8349 C 0 0 2 0 0 0 0 0 0 0 0 0
94
+ -1.5703 -1.6811 -4.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
95
+ -1.2371 -2.1885 -5.9275 O 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -1.5765 -3.1882 -2.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
97
+ -0.7074 -4.3967 -3.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ 0.5108 -4.0339 -4.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ -1.4840 -5.5456 -3.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ -1.0731 1.9957 -4.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
101
+ -1.0741 -0.4360 -4.5763 N 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -0.9410 3.0321 -3.9382 O 0 0 0 0 0 0 0 0 0 0 0 0
103
+ -1.8593 0.7344 -4.0894 C 0 0 1 0 0 0 0 0 0 0 0 0
104
+ -1.9234 0.7583 -2.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
105
+ -3.1612 1.5682 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
106
+ -1.9362 1.5827 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ -2.8802 1.7985 -1.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
108
+ -3.2404 0.7901 -4.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ -0.6187 1.9199 -5.8964 N 0 0 0 0 0 0 0 0 0 0 0 0
110
+ 0.0160 3.0586 -6.5717 C 0 0 2 0 0 0 0 0 0 0 0 0
111
+ -0.5519 3.1717 -7.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
112
+ -1.2177 2.2671 -8.4896 O 0 0 0 0 0 0 0 0 0 0 0 0
113
+ 1.5479 3.0233 -6.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
114
+ 2.1836 1.9004 -7.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
115
+ 2.7090 2.1377 -8.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ 2.2348 0.6020 -6.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
117
+ 3.2604 1.0901 -9.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ 2.7714 -0.4427 -7.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ 3.2831 -0.1977 -8.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ -0.3332 4.3837 -8.5882 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ -1.0451 4.8054 -9.7975 C 0 0 2 0 0 0 0 0 0 0 0 0
122
+ -0.1292 5.8438 -10.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
123
+ 0.7178 6.4642 -9.8157 O 0 0 0 0 0 0 0 0 0 0 0 0
124
+ -2.3997 5.4968 -9.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
125
+ -3.0936 5.0951 -8.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
126
+ -3.8580 3.9600 -8.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
127
+ -3.1494 5.8403 -7.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
128
+ -4.3890 3.9939 -6.7953 N 0 0 0 0 0 0 0 0 0 0 0 0
129
+ -3.9676 5.1273 -6.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
130
+ -2.6357 7.0854 -6.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
131
+ -4.2925 5.5990 -4.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
132
+ -2.9865 7.5948 -5.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
133
+ -3.8079 6.8604 -4.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
134
+ -0.3906 6.1424 -11.7625 N 0 0 0 0 0 0 0 0 0 0 0 0
135
+ 7.5719 7.1354 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ 8.1758 6.8068 -1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ 8.4735 5.6455 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ 6.8354 4.2063 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ 4.6244 4.0403 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ 5.5904 1.8943 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ 4.1631 1.7659 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ 5.6851 1.7913 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ 5.6765 0.3761 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ 7.9014 2.4573 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ 7.9056 0.8329 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ 7.8184 1.5291 -1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ 9.2358 0.9905 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ 6.7761 -0.5879 -1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ 8.2830 -0.8367 -2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ 8.0258 -1.0603 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ 3.0248 5.1052 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ 2.9129 6.5049 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ 0.3160 5.1967 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ 0.3078 6.5447 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ 0.1857 7.8622 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ 1.9262 7.6536 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ 1.0061 7.3630 -2.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ 1.5812 5.7882 -2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ -1.3678 6.6977 -2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ -0.7570 5.0727 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ -1.1542 4.6580 -3.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ 0.2584 5.3943 -4.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ -1.1700 6.2358 -4.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ 2.1222 3.1775 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ 2.5710 3.6364 4.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ -0.1946 3.1452 3.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ 0.4472 1.5537 4.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ 1.5485 2.5992 6.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ -0.2028 2.4201 6.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ 1.1572 5.0672 5.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ 0.6571 4.6059 7.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ -1.6162 4.2650 5.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ 0.4891 7.0081 6.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ -0.8290 8.1261 6.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ -3.3068 5.7868 5.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ -2.9600 7.4381 6.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ 3.3622 1.7162 5.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ 5.4525 1.5173 3.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ 4.6946 -0.4412 6.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ 5.3315 1.1768 6.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ 7.7095 0.9348 4.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ 6.2705 -1.5087 7.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ 9.9558 -0.0187 4.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ 8.5229 -2.4137 7.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ 10.7103 -2.2303 7.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ 3.1826 -1.2673 3.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ 4.9336 -2.7167 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ 4.2472 -4.0046 4.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ 5.8185 -3.3265 4.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ 6.0812 -5.3205 3.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ 2.0357 -3.3344 4.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ 0.6915 -4.3695 1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ 0.0376 -5.7609 4.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ 1.6545 -6.0676 3.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ 0.4674 -6.5667 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ -0.9869 -6.7155 2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ -0.1202 -8.8961 2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ 0.3246 -8.4121 3.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ 2.5337 -7.6812 2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ 0.7617 -10.7945 2.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ 2.1397 -11.7148 2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ 4.1682 -10.6591 1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ 4.3519 -8.9551 1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ -1.7805 -4.8461 2.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ -4.2485 -1.6878 2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ -2.6540 -1.7713 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ -3.2427 1.5590 3.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ -3.9997 0.6793 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ -0.9472 1.2264 2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ -3.4506 -0.5123 4.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ -1.7855 -0.5698 3.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ -4.1346 -2.7304 5.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ -3.0376 -4.0921 5.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ -2.3934 -2.4650 5.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ -5.5358 -4.8135 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ -3.0893 -3.8777 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ -5.3537 -5.5846 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ -3.7066 -5.3685 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ -2.9404 -6.3837 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ -3.4814 -7.4127 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ -5.2331 -8.8679 2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ -3.7537 -8.9619 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ -4.7920 -1.7060 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ -5.2047 -4.5476 -2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ -7.3339 -3.8647 -3.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ -7.2024 -3.5610 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ -6.7349 -1.1074 -2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ -5.9843 -1.1769 -4.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ -7.5246 -1.8908 -5.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ -7.4624 -0.2361 -4.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ -9.3959 -2.2254 -3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ -8.9499 -1.9504 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ -9.0924 -0.5818 -2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ -3.1870 -3.4164 -5.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ -3.0200 -1.6803 -3.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ -2.2405 -3.5556 -2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ -0.9195 -2.4588 -2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ -0.3041 -4.7912 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ 1.2659 -4.8268 -3.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ 0.2578 -3.9320 -5.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ 0.9765 -3.1050 -3.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ -0.8564 -6.4438 -3.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ -2.3696 -5.8047 -3.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ -1.7974 -5.3056 -4.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ -0.4341 -0.2048 -5.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ -2.2076 -0.2221 -2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ -0.9087 0.9319 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ -3.8493 2.3546 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ -3.6756 0.6040 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ -0.9998 1.9172 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
251
+ -3.8472 1.7653 -2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
252
+ -2.4872 2.8125 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
253
+ -3.9376 0.0769 -4.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
254
+ -3.1852 0.5663 -5.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
255
+ -3.6853 1.7881 -4.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
256
+ -1.0473 1.2561 -6.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
257
+ -0.3115 3.9689 -6.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
258
+ 1.9482 3.9758 -6.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
259
+ 1.8765 2.9516 -5.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
260
+ 2.6874 3.1301 -9.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
261
+ 1.8416 0.3876 -5.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
262
+ 3.6549 1.2794 -10.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
263
+ 2.7763 -1.4591 -7.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
264
+ 3.6835 -1.0172 -9.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
265
+ 0.2864 5.0792 -8.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
266
+ -1.1661 3.9410 -10.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
267
+ -3.0686 5.3058 -10.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
268
+ -2.2625 6.5878 -9.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
269
+ -4.0929 3.1452 -8.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
270
+ -5.0498 3.3181 -6.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
271
+ -2.0372 7.6844 -7.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
272
+ -4.9777 5.0588 -4.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
273
+ -2.6724 8.5994 -5.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
274
+ -4.1115 7.2899 -3.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
275
+ 0.2101 6.8174 -12.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
276
+ -0.8740 5.4863 -12.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
277
  1 2 2 0
278
  1 3 1 0
279
  4 1 1 0
 
339
  62 64 2 0
340
  62 65 1 0
341
  71 62 1 0
342
+ 65 63 1 1
343
  65 66 1 0
344
  65 70 1 0
345
  66 69 1 0
 
376
  96105 1 0
377
  97 99 1 0
378
  99100 1 0
379
+ 99104 1 6
380
  100103 1 0
381
  102101 1 0
382
  101103 1 0
 
425
  12145 1 0
426
  12146 1 0
427
  13147 1 0
428
+ 14148 1 1
429
  17149 1 0
430
  17150 1 0
431
  18151 1 0
 
438
  21158 1 0
439
  21159 1 0
440
  22160 1 0
441
+ 23161 1 1
442
  26162 1 0
443
  26163 1 0
444
  27164 1 0
 
497
  79217 1 0
498
  79218 1 0
499
  80219 1 0
500
+ 81220 1 1
501
  84221 1 0
502
  84222 1 0
503
  85223 1 0
 
508
  87228 1 0
509
  87229 1 0
510
  88230 1 0
511
+ 89231 1 1
512
  92232 1 0
513
  92233 1 0
514
  93234 1 0
 
539
  114259 1 0
540
  115260 1 0
541
  116261 1 0
542
+ 117262 1 6
543
  120263 1 0
544
  120264 1 0
545
  122265 1 0
5zjz/5zjz_input_conf_5.sdf CHANGED
@@ -2,278 +2,278 @@
2
  RDKit 3D
3
 
4
  272276 0 0 0 0 0 0 0 0999 V2000
5
- -0.4971 7.8373 -6.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -0.7152 6.6479 -6.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- -0.7047 8.8910 -7.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -0.1495 8.3480 -5.1353 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 0.0801 7.4387 -4.0162 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- -1.2572 6.7611 -3.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -2.2993 7.3971 -3.5051 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- 0.5464 8.1921 -2.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 1.8569 8.9729 -2.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 2.2625 9.6371 -1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 3.5015 10.5074 -1.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 3.8961 11.0721 -0.4082 N 0 0 0 0 0 4 0 0 0 0 0 0
17
- -1.2011 5.3988 -3.4539 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- -2.4342 4.5967 -3.3322 C 0 0 2 0 0 0 0 0 0 0 0 0
19
- -2.8881 4.4705 -1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -3.5602 3.5382 -1.4152 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- -2.2942 3.2109 -3.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -1.8082 3.1983 -5.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.7322 3.9127 -6.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -2.1753 3.8042 -7.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -3.0411 4.5323 -8.7990 N 0 0 0 0 0 4 0 0 0 0 0 0
26
- -2.6186 5.5869 -1.0825 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- -3.2543 5.9085 0.1903 C 0 0 2 0 0 0 0 0 0 0 0 0
28
- -2.7029 5.1075 1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -2.0445 5.6740 2.2706 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- -4.7974 5.8923 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -5.4724 6.7492 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -5.2275 8.2564 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -5.8863 8.8292 0.3691 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- -5.8789 10.1461 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -5.2405 11.0364 -0.0870 N 0 0 0 0 0 4 0 0 0 0 0 0
36
- -6.5304 10.5761 1.7605 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- -2.9631 3.7550 1.4290 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- -3.4410 3.1702 2.7121 C 0 0 2 0 0 0 0 0 0 0 0 0
39
- -2.6363 1.9734 3.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- -3.1375 1.1923 4.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.9395 2.8340 2.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- -5.7182 2.5410 3.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
43
- -6.4535 1.3459 3.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- -5.7586 3.4405 4.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- -7.1944 1.0386 5.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- -6.4724 3.1185 6.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
47
- -7.1638 1.9132 6.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- -7.8325 1.6213 7.2553 O 0 0 0 0 0 0 0 0 0 0 0 0
49
- -1.3010 1.9741 2.9505 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- -0.2615 1.3562 3.7908 C 0 0 2 0 0 0 0 0 0 0 0 0
51
- 1.0662 1.5220 3.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
52
- 1.1941 2.4530 2.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
53
- -0.5258 -0.0763 4.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
54
- -0.0828 -0.1809 5.6487 O 0 0 0 0 0 0 0 0 0 0 0 0
55
- 2.1262 0.6870 3.2962 N 0 0 0 0 0 0 0 0 0 0 0 0
56
- 3.2841 0.6169 2.4045 C 0 0 2 0 0 0 0 0 0 0 0 0
57
- 4.0703 -0.6937 2.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
58
- 4.4381 -0.9982 3.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- 4.2476 1.8209 2.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
60
- 4.9527 1.7953 3.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
61
- 5.6148 3.1078 4.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- 6.2830 2.9981 5.6595 N 0 0 0 0 0 0 0 0 0 0 0 0
63
- 5.6754 2.7908 6.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- 4.3479 2.7703 6.9778 N 0 0 0 0 0 4 0 0 0 0 0 0
65
- 6.4243 2.6112 7.9423 N 0 0 0 0 0 0 0 0 0 0 0 0
66
- 5.7172 -2.4102 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
67
- 4.3812 -1.3883 1.4736 N 0 0 0 0 0 0 0 0 0 0 0 0
68
- 6.5756 -1.8317 -0.9377 O 0 0 0 0 0 0 0 0 0 0 0 0
69
- 5.5890 -2.2487 1.3312 C 0 0 1 0 0 0 0 0 0 0 0 0
70
- 5.6117 -3.6211 2.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
71
- 4.7987 -5.2099 4.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
72
- 4.1208 -5.5077 5.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- 4.9074 -3.7423 3.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- 6.8333 -1.4264 1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- 4.8803 -3.3054 -0.9229 N 0 0 0 0 0 0 0 0 0 0 0 0
76
- 3.9023 -3.0255 -2.0624 C 0 0 2 0 0 0 0 0 0 0 0 0
77
- 3.8988 -4.2930 -2.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
78
- 4.9968 -4.7806 -3.2456 O 0 0 0 0 0 0 0 0 0 0 0 0
79
- 4.3027 -1.7801 -2.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
80
- 3.2819 -1.3350 -3.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- 3.5485 -1.8779 -5.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- 4.6060 -2.3633 -5.6795 O 0 0 0 0 0 0 0 0 0 0 0 0
83
- 2.5184 -1.6853 -6.2027 N 0 0 0 0 0 0 0 0 0 0 0 0
84
- 2.8215 -4.8913 -3.5208 N 0 0 0 0 0 0 0 0 0 0 0 0
85
- 1.3486 -5.1827 -3.2322 C 0 0 2 0 0 0 0 0 0 0 0 0
86
- 1.2923 -6.6200 -2.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
87
- 2.3352 -7.1385 -2.1785 O 0 0 0 0 0 0 0 0 0 0 0 0
88
- 0.6851 -5.1362 -4.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- -0.8218 -5.3970 -4.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- -1.1992 -5.4316 -6.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- -1.6581 -4.3384 -4.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- 0.1329 -7.3217 -2.3389 N 0 0 0 0 0 0 0 0 0 0 0 0
93
- -0.8647 -7.0170 -1.2686 C 0 0 2 0 0 0 0 0 0 0 0 0
94
- -0.4265 -7.5531 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
95
- 0.7600 -7.8055 0.3551 O 0 0 0 0 0 0 0 0 0 0 0 0
96
- -2.2987 -7.4062 -1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
97
- -2.6713 -8.9096 -1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- -4.2037 -9.0539 -1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- -2.1466 -9.6962 -2.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- -0.3131 -5.5443 2.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
101
- -1.2792 -7.3845 1.2399 N 0 0 0 0 0 0 0 0 0 0 0 0
102
- -0.6458 -4.6126 3.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
103
- -0.8609 -6.9950 2.6518 C 0 0 1 0 0 0 0 0 0 0 0 0
104
- 0.2247 -7.9132 3.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
105
- 1.6655 -6.1545 4.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
106
- 2.8919 -5.9744 5.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- 0.8824 -7.4901 4.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
108
- -2.1222 -7.0028 3.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- 0.6736 -5.4491 1.5471 N 0 0 0 0 0 0 0 0 0 0 0 0
110
- 1.7946 -4.5496 1.6044 C 0 0 2 0 0 0 0 0 0 0 0 0
111
- 1.3296 -3.0818 1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
112
- 0.9555 -2.4562 2.5071 O 0 0 0 0 0 0 0 0 0 0 0 0
113
- 2.8164 -4.9992 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
114
- 3.6083 -6.3050 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
115
- 3.4914 -7.2738 1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- 4.5381 -6.6024 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
117
- 4.2617 -8.4470 1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- 5.3015 -7.7862 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- 5.1720 -8.7015 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- 1.1427 -2.5352 0.2501 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- 0.4105 -1.2460 0.1343 C 0 0 2 0 0 0 0 0 0 0 0 0
122
- -1.0964 -1.5531 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
123
- -1.9799 -0.8309 0.4877 O 0 0 0 0 0 0 0 0 0 0 0 0
124
- 0.9065 -0.4470 -1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
125
- 0.7187 1.0407 -0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
126
- -0.4626 1.6997 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
127
- 1.7230 2.0545 -1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
128
- -0.1859 3.0292 -0.5470 N 0 0 0 0 0 0 0 0 0 0 0 0
129
- 1.1206 3.2853 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
130
- 3.1048 2.0451 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
131
- 1.8158 4.5038 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
132
- 3.8176 3.2434 -1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
133
- 3.1810 4.4560 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
134
- -1.4368 -2.5968 -0.7943 N 0 0 0 0 0 0 0 0 0 0 0 0
135
- -1.7791 9.0762 -7.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- -0.2160 9.8301 -7.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- -0.2781 8.5339 -8.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- -0.5568 9.2569 -4.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- 0.8252 6.6937 -4.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- 0.6427 7.4622 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- -0.2495 8.8867 -2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- 1.7351 9.7438 -3.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- 2.6525 8.2947 -3.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- 2.4441 8.8540 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- 1.4271 10.2495 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- 4.3594 9.9309 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- 3.3156 11.3585 -2.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- 4.1385 10.3428 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- 4.7404 11.6603 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- 3.1807 11.6789 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- -0.3607 4.9059 -3.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- -3.2447 5.1362 -3.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- -3.2613 2.6963 -3.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- -1.5959 2.6040 -3.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- -1.7014 2.1527 -5.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- -0.8037 3.6361 -5.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- -3.7325 3.4642 -6.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- -2.8433 4.9696 -6.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- -1.1724 4.2420 -7.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- -2.1463 2.7621 -8.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- -3.0727 5.5414 -8.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- -4.0112 4.1797 -8.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- -2.6842 4.4468 -9.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- -2.1738 6.3554 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- -2.9308 6.9436 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- -5.1566 4.8639 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- -5.1681 6.2146 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- -6.5474 6.5591 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- -5.1541 6.3973 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- -5.6723 8.7331 -1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- -4.1576 8.4738 -0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- -6.4055 8.2298 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- -5.2554 12.0250 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- -4.7832 10.7731 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- -6.5097 11.5545 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- -7.1069 9.9735 2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- -3.4129 3.3721 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- -3.3402 3.9561 3.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- -5.0142 1.9857 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- -5.4613 3.6654 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- -6.4220 0.6187 3.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- -5.2093 4.3754 4.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- -7.7114 0.0817 5.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- -6.4830 3.7962 6.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- -7.5949 0.7045 7.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- -0.9633 2.6903 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- -0.1747 2.0144 4.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- 0.0342 -0.8258 3.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- -1.5715 -0.3790 4.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- -0.5577 -0.9423 6.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- 2.0026 -0.0868 3.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- 2.9083 0.6375 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- 3.7002 2.7569 2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- 5.0116 1.7960 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- 5.7464 1.0346 3.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- 4.2349 1.4979 4.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- 4.8960 3.9442 4.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- 6.3775 3.3932 3.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- 7.3021 3.0209 5.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- 3.9059 2.5775 7.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- 3.7402 2.9172 6.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- 5.9892 2.3755 8.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- 7.4362 2.6503 7.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- 3.5880 -1.6432 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- 5.2747 -4.4185 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- 6.6692 -3.8867 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- 4.2888 -5.7760 3.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- 5.8044 -5.6408 4.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- 4.8175 -5.3960 6.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- 5.4695 -3.1731 4.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- 3.8955 -3.3421 3.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- 6.8486 -0.4388 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- 6.8513 -1.2764 2.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- 7.7580 -1.9356 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- 5.5600 -3.9213 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- 2.9110 -2.8817 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- 4.4084 -0.9412 -2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- 5.2958 -1.9318 -3.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- 3.3522 -0.2394 -4.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- 2.2535 -1.5686 -3.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- 2.6412 -2.1002 -7.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- 1.5909 -1.4316 -5.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- 3.2170 -5.6941 -4.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- 0.9844 -4.4217 -2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- 1.2087 -5.8622 -5.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- 0.9007 -4.1490 -5.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- -1.0660 -6.3840 -4.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- -0.9662 -4.4873 -6.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- -2.2679 -5.6253 -6.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -0.6611 -6.2332 -6.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- -1.4401 -3.3369 -4.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- -1.4718 -4.3592 -2.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- -2.7251 -4.5336 -4.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- 0.4650 -8.2726 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- -0.8423 -5.9138 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- -2.9771 -6.8742 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- -2.5387 -7.0168 -2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- -2.2734 -9.3602 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- -4.4955 -10.1087 -1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- -4.6696 -8.6308 -2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- -4.6141 -8.5325 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- -1.0568 -9.7229 -2.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- -2.4948 -9.2569 -3.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- -2.4976 -10.7338 -2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- -2.2487 -7.1776 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- -0.2299 -8.8987 3.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- 1.0362 -8.1034 2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- 1.9823 -5.9347 3.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- 0.9654 -5.3637 5.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- 2.6962 -6.1867 6.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
251
- 0.0847 -7.4402 5.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
252
- 1.5518 -8.3064 5.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
253
- -1.9237 -6.5919 4.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
254
- -2.5056 -8.0216 3.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
255
- -2.9276 -6.4093 3.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
256
- 0.9849 -6.3754 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
257
- 2.2850 -4.5831 2.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
258
- 3.5321 -4.1964 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
259
- 2.3218 -4.9949 -0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
260
- 2.8227 -7.1399 2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
261
- 4.6723 -5.9500 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
262
- 4.1249 -9.1709 2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
263
- 5.9739 -7.9791 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
264
- 5.7568 -9.6201 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
265
- 1.0152 -3.2223 -0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
266
- 0.5625 -0.6640 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
267
- 1.9824 -0.6373 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
268
- 0.4350 -0.8124 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
269
- -1.4715 1.3422 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
270
- -0.8485 3.7184 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
271
- 3.6235 1.1062 -1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
272
- 1.3239 5.4410 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
273
- 4.8858 3.2213 -1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
274
- 3.7615 5.3702 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
275
- -0.8185 -2.9495 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
276
- -2.4320 -2.7807 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
277
  1 2 2 0
278
  1 3 1 0
279
  4 1 1 0
@@ -376,7 +376,7 @@
376
  96105 1 0
377
  97 99 1 0
378
  99100 1 0
379
- 99104 1 1
380
  100103 1 0
381
  102101 1 0
382
  101103 1 0
@@ -425,7 +425,7 @@
425
  12145 1 0
426
  12146 1 0
427
  13147 1 0
428
- 14148 1 6
429
  17149 1 0
430
  17150 1 0
431
  18151 1 0
@@ -438,7 +438,7 @@
438
  21158 1 0
439
  21159 1 0
440
  22160 1 0
441
- 23161 1 1
442
  26162 1 0
443
  26163 1 0
444
  27164 1 0
@@ -489,7 +489,7 @@
489
  70209 1 0
490
  70210 1 0
491
  71211 1 0
492
- 72212 1 1
493
  75213 1 0
494
  75214 1 0
495
  76215 1 0
@@ -530,7 +530,7 @@
530
  104250 1 0
531
  104251 1 0
532
  105252 1 0
533
- 106253 1 1
534
  109254 1 0
535
  109255 1 0
536
  111256 1 0
 
2
  RDKit 3D
3
 
4
  272276 0 0 0 0 0 0 0 0999 V2000
5
+ 5.8696 -3.7049 1.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 5.4181 -2.5766 1.7878 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 7.1284 -4.2096 1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 5.3123 -4.5918 2.8691 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 4.0235 -4.3477 3.5231 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ 4.1583 -3.3257 4.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 3.9298 -3.6244 5.8679 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 3.3685 -5.6539 4.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 4.2741 -6.5181 4.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 3.5178 -7.4072 5.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 2.7201 -6.6777 6.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 3.5436 -5.6554 7.6660 N 0 0 0 0 0 4 0 0 0 0 0 0
17
+ 4.5116 -2.0507 4.2863 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 4.7587 -0.9504 5.2126 C 0 0 2 0 0 0 0 0 0 0 0 0
19
+ 3.4965 -0.1231 5.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 3.5562 0.8159 6.3535 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 5.8311 0.0339 4.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 7.2185 -0.5878 4.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 8.3597 0.4452 4.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 8.3285 1.3974 3.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 9.5512 2.2439 3.2961 N 0 0 0 0 0 4 0 0 0 0 0 0
26
+ 2.3231 -0.4425 4.9238 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 1.0628 0.3095 5.0873 C 0 0 2 0 0 0 0 0 0 0 0 0
28
+ 1.0238 1.6146 4.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -0.0313 2.0173 3.7704 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 0.6571 0.5691 6.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -0.8057 1.0151 6.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -1.2270 1.1250 8.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -2.5663 1.7236 8.2926 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -3.2767 1.8035 9.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -2.8071 1.3288 10.5916 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ -4.4859 2.3724 9.4214 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.1895 2.3510 4.1848 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 2.1094 3.7641 3.7509 C 0 0 2 0 0 0 0 0 0 0 0 0
39
+ 1.5468 3.9288 2.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 0.9811 4.9631 1.9639 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 3.5009 4.4307 3.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 4.0437 4.8133 5.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 4.7614 3.8913 5.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 3.8623 6.1135 5.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 5.2870 4.2614 7.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 4.4010 6.4897 6.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 5.1110 5.5572 7.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 5.6612 5.8750 8.7420 O 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 1.9078 2.9408 1.4339 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 1.5867 3.0557 0.0056 C 0 0 2 0 0 0 0 0 0 0 0 0
51
+ 0.8257 1.8283 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 0.1854 1.8434 -1.5477 O 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 2.8629 3.2172 -0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 3.7552 4.1748 -0.2599 O 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 1.0448 0.6623 0.2093 N 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 0.3043 -0.5472 -0.1239 C 0 0 2 0 0 0 0 0 0 0 0 0
57
+ 0.0508 -1.3350 1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 0.8199 -1.2932 2.1373 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 1.0578 -1.4626 -1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 1.0260 -1.0222 -2.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -0.3584 -1.1338 -3.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -0.4145 -0.5108 -4.5283 N 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -0.0855 -1.0250 -5.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 0.5571 -2.1900 -5.8246 N 0 0 0 0 0 4 0 0 0 0 0 0
65
+ -0.4294 -0.3740 -6.8234 N 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -2.8266 -3.7321 1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -1.0863 -2.1081 1.1126 N 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -3.8330 -4.0609 2.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -1.6743 -2.8842 2.2230 C 0 0 1 0 0 0 0 0 0 0 0 0
70
+ -2.2485 -1.9623 3.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -2.7902 0.3795 2.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -3.8728 1.3870 2.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -3.3376 -0.9519 2.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -0.6563 -3.8710 2.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -2.5901 -4.1393 0.3054 N 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -3.7139 -4.1536 -0.6544 C 0 0 2 0 0 0 0 0 0 0 0 0
77
+ -4.0130 -2.6270 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -3.0375 -1.8550 -0.9109 O 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -4.7489 -5.2110 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -5.4553 -5.7674 -1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -6.4999 -6.7847 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -6.3705 -7.5510 -0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -7.5901 -6.8475 -1.9481 N 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -5.2196 -2.0261 -0.8083 N 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -6.5952 -2.5186 -0.8184 C 0 0 2 0 0 0 0 0 0 0 0 0
86
+ -7.2799 -2.3690 -2.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -8.1808 -3.1401 -2.5543 O 0 0 0 0 0 0 0 0 0 0 0 0
88
+ -7.3903 -1.7639 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -8.7363 -2.4419 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -8.8407 -2.6949 2.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -9.9182 -1.5830 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -7.0574 -1.2497 -2.9560 N 0 0 0 0 0 0 0 0 0 0 0 0
93
+ -5.7980 -0.9432 -3.6469 C 0 0 2 0 0 0 0 0 0 0 0 0
94
+ -5.5005 0.5776 -3.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
95
+ -6.2172 1.3624 -2.9854 O 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -5.7139 -1.5811 -5.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
97
+ -6.4088 -0.8484 -6.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ -7.9311 -0.8172 -6.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ -6.0201 -1.5374 -7.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ -2.5382 2.2801 -5.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
101
+ -4.3035 0.9608 -4.1719 N 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -2.2869 1.2620 -5.8160 O 0 0 0 0 0 0 0 0 0 0 0 0
103
+ -3.6538 2.2834 -4.0367 C 0 0 1 0 0 0 0 0 0 0 0 0
104
+ -2.9364 2.4136 -2.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
105
+ -3.0544 2.4246 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
106
+ -3.9725 2.2473 1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ -3.8273 2.2745 -1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
108
+ -4.6065 3.4537 -4.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ -1.7971 3.4275 -5.3162 N 0 0 0 0 0 0 0 0 0 0 0 0
110
+ -0.6425 3.4870 -6.2408 C 0 0 2 0 0 0 0 0 0 0 0 0
111
+ 0.5429 2.7209 -5.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
112
+ 0.3851 2.0622 -4.5463 O 0 0 0 0 0 0 0 0 0 0 0 0
113
+ -0.3279 4.9607 -6.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
114
+ 0.5298 5.1751 -7.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
115
+ 0.1276 4.6888 -9.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ 1.7437 5.8696 -7.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
117
+ 0.9504 4.8520 -10.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ 2.5620 6.0289 -8.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ 2.1699 5.5164 -10.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ 1.7428 2.6927 -6.2570 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ 2.9747 2.2932 -5.5502 C 0 0 2 0 0 0 0 0 0 0 0 0
122
+ 3.4982 3.5259 -4.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
123
+ 2.9893 4.6426 -4.8619 O 0 0 0 0 0 0 0 0 0 0 0 0
124
+ 4.0370 1.7688 -6.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
125
+ 3.8482 0.3128 -6.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
126
+ 4.4802 -0.7537 -6.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
127
+ 3.0589 -0.2351 -7.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
128
+ 4.1508 -1.9017 -6.9190 N 0 0 0 0 0 0 0 0 0 0 0 0
129
+ 3.2596 -1.6160 -7.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
130
+ 2.2306 0.3270 -8.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
131
+ 2.6601 -2.4671 -8.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
132
+ 1.6285 -0.5089 -9.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
133
+ 1.8371 -1.8859 -9.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
134
+ 4.5886 3.3346 -3.9861 N 0 0 0 0 0 0 0 0 0 0 0 0
135
+ 7.9587 -4.1598 2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ 6.9934 -5.2438 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ 7.3606 -3.5914 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ 5.6960 -5.5306 2.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ 3.3519 -3.8893 2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ 2.4425 -5.3931 4.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ 3.0673 -6.2528 3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ 5.0043 -5.9092 5.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ 4.8692 -7.1738 4.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ 2.8359 -8.0667 5.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ 4.2480 -8.0633 6.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ 2.3815 -7.3790 7.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ 1.8472 -6.1604 6.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ 3.7538 -4.8478 7.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ 3.0493 -5.2629 8.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ 4.4369 -6.0339 8.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ 4.7137 -1.9222 3.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ 5.1040 -1.3862 6.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ 5.4957 0.4808 3.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ 5.9240 0.8576 5.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ 7.4177 -1.2736 5.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ 7.2460 -1.1859 3.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ 9.3089 -0.1043 4.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ 8.3446 1.0240 5.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ 7.4750 2.0829 3.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ 8.3294 0.8556 2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ 10.4173 1.6810 3.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ 9.6100 2.8361 4.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ 9.5838 2.8793 2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ 2.3910 -1.0130 4.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ 0.3142 -0.3508 4.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ 1.2907 1.3460 6.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ 0.8172 -0.3460 7.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ -0.9502 1.9905 6.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ -1.4720 0.3150 6.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ -1.2453 0.1290 8.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ -0.5273 1.7714 8.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ -3.0038 2.1101 7.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ -1.8901 0.9149 10.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ -3.3499 1.3979 11.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ -5.0529 2.4254 10.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ -4.8900 2.7743 8.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ 2.7869 2.1968 4.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ 1.4277 4.2769 4.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ 4.2203 3.7692 3.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ 3.4667 5.3387 3.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ 4.9122 2.8808 5.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ 3.3072 6.8538 4.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ 5.8396 3.5412 7.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ 4.2625 7.5077 7.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ 5.4968 6.8141 8.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ 2.6058 2.2727 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ 0.9391 3.9294 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ 3.4124 2.2709 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ 2.6194 3.5277 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ 3.2532 5.0105 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ 1.2152 0.8107 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ -0.6692 -0.2501 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ 0.6527 -2.4846 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ 2.1052 -1.5416 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ 1.4145 -0.0059 -2.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ 1.7168 -1.6545 -3.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ -0.6811 -2.1788 -3.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ -1.1118 -0.6280 -2.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ -0.7007 0.4765 -4.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ 0.8687 -2.6916 -5.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ 0.8481 -2.5211 -6.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ -0.1199 -0.6642 -7.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ -1.0870 0.4042 -6.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ -1.7718 -1.8124 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ -1.4331 -1.4187 3.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ -2.6909 -2.6041 4.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ -2.1284 0.8028 3.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ -2.1925 0.2206 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ -4.6394 1.4549 2.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ -3.9264 -0.7282 3.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ -4.0374 -1.3938 2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ -1.1431 -4.5944 3.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ 0.1127 -3.3604 3.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ -0.1477 -4.4359 2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ -1.7046 -3.8199 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ -3.2534 -4.4380 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ -5.4661 -4.8465 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ -4.2385 -6.0514 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ -5.9080 -4.9711 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ -4.7319 -6.2793 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ -7.9084 -6.0435 -2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ -8.3177 -7.4876 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ -5.1562 -1.0178 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ -6.6009 -3.5759 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ -7.5493 -0.7213 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ -6.7646 -1.7225 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ -8.8115 -3.4139 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ -8.7276 -1.7679 2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ -8.0630 -3.3928 2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ -9.8129 -3.1316 2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ -10.8647 -2.0880 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ -9.8833 -1.4042 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ -9.9310 -0.6128 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ -7.8615 -1.0912 -3.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ -4.9896 -1.4138 -3.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ -6.0865 -2.6124 -4.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ -4.6459 -1.6660 -5.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ -6.0486 0.1844 -6.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ -8.2534 -0.1103 -5.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ -8.3911 -0.4884 -7.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ -8.3335 -1.8078 -5.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ -6.3145 -2.5936 -7.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ -6.5017 -1.0556 -8.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ -4.9365 -1.4892 -7.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ -3.8361 0.3182 -4.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ -2.4227 3.3822 -2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ -2.1522 1.6515 -2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ -2.6136 3.4281 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ -2.2275 1.7107 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ -4.8181 2.9382 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
251
+ -4.6227 3.0323 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
252
+ -4.3060 1.2875 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
253
+ -5.4035 3.5427 -3.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
254
+ -5.0773 3.3343 -5.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
255
+ -4.0750 4.4135 -4.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
256
+ -1.7964 4.1046 -4.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
257
+ -0.9179 2.9250 -7.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
258
+ -1.2596 5.5166 -6.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
259
+ 0.1477 5.4301 -5.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
260
+ -0.8322 4.1947 -9.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
261
+ 2.0736 6.2879 -6.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
262
+ 0.6328 4.4786 -11.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
263
+ 3.5024 6.5688 -8.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
264
+ 2.8021 5.6560 -10.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
265
+ 1.8841 3.4195 -6.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
266
+ 2.7250 1.5383 -4.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
267
+ 5.0436 1.8686 -6.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
268
+ 4.0417 2.3648 -7.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
269
+ 5.2016 -0.7851 -5.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
270
+ 4.5677 -2.8066 -6.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
271
+ 2.0953 1.4052 -8.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
272
+ 2.8665 -3.5343 -8.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
273
+ 1.0252 -0.0716 -10.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
274
+ 1.3926 -2.5130 -10.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
275
+ 4.9013 2.4173 -3.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
276
+ 4.8811 4.1298 -3.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
277
  1 2 2 0
278
  1 3 1 0
279
  4 1 1 0
 
376
  96105 1 0
377
  97 99 1 0
378
  99100 1 0
379
+ 99104 1 6
380
  100103 1 0
381
  102101 1 0
382
  101103 1 0
 
425
  12145 1 0
426
  12146 1 0
427
  13147 1 0
428
+ 14148 1 1
429
  17149 1 0
430
  17150 1 0
431
  18151 1 0
 
438
  21158 1 0
439
  21159 1 0
440
  22160 1 0
441
+ 23161 1 6
442
  26162 1 0
443
  26163 1 0
444
  27164 1 0
 
489
  70209 1 0
490
  70210 1 0
491
  71211 1 0
492
+ 72212 1 6
493
  75213 1 0
494
  75214 1 0
495
  76215 1 0
 
530
  104250 1 0
531
  104251 1 0
532
  105252 1 0
533
+ 106253 1 6
534
  109254 1 0
535
  109255 1 0
536
  111256 1 0
5zjz/5zjz_input_conf_6.sdf CHANGED
@@ -2,278 +2,278 @@
2
  RDKit 3D
3
 
4
  272276 0 0 0 0 0 0 0 0999 V2000
5
- 4.6797 6.3669 -4.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 5.6479 7.0324 -4.6279 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- 4.4522 4.9464 -4.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 3.6966 6.8770 -3.4275 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 3.8741 8.1897 -2.7997 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- 3.7000 8.0928 -1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 4.5550 8.5017 -0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- 2.9708 9.2625 -3.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 3.1828 9.3817 -4.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 2.7619 10.7460 -5.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 3.1726 10.9473 -6.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 2.2716 10.1865 -7.8752 N 0 0 0 0 0 4 0 0 0 0 0 0
17
- 2.5073 7.5731 -0.8117 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- 2.3236 7.1922 0.6025 C 0 0 2 0 0 0 0 0 0 0 0 0
19
- 1.4759 5.8986 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 1.0740 5.4412 1.7821 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- 1.7252 8.3175 1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 2.7492 9.4010 1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 2.2956 10.2726 3.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 3.4031 11.2414 3.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 3.0038 11.9670 4.6360 N 0 0 0 0 0 4 0 0 0 0 0 0
26
- 1.2773 5.2745 -0.4908 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 0.7268 3.9371 -0.6873 C 0 0 2 0 0 0 0 0 0 0 0 0
28
- 1.2383 3.5390 -2.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 1.9195 4.3329 -2.7565 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- -0.8056 3.9147 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -1.3707 3.9853 0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -2.8262 3.5467 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -3.4135 3.5306 2.1286 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- -4.7136 3.2423 2.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -5.5523 2.9565 1.3430 N 0 0 0 0 0 4 0 0 0 0 0 0
36
- -5.1864 3.2416 3.5924 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 0.9145 2.2768 -2.5506 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- 1.5359 1.7587 -3.7729 C 0 0 2 0 0 0 0 0 0 0 0 0
39
- 0.5796 0.8338 -4.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- -0.1868 1.2961 -5.4208 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 2.9203 1.1603 -3.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 3.7481 0.6415 -4.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
43
- 3.7355 1.2406 -5.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- 4.6285 -0.4364 -4.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- 4.5551 0.7547 -6.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- 5.4432 -0.9261 -5.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
47
- 5.3974 -0.3217 -6.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- 6.1805 -0.7534 -7.6692 O 0 0 0 0 0 0 0 0 0 0 0 0
49
- 0.5663 -0.5036 -4.2552 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- -0.0618 -1.4887 -5.1610 C 0 0 2 0 0 0 0 0 0 0 0 0
51
- -1.5092 -1.8457 -4.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
52
- -2.1111 -1.2191 -3.8468 O 0 0 0 0 0 0 0 0 0 0 0 0
53
- 0.8277 -2.7338 -5.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
54
- 2.1149 -2.5092 -4.7011 O 0 0 0 0 0 0 0 0 0 0 0 0
55
- -2.1433 -2.8580 -5.4157 N 0 0 0 0 0 0 0 0 0 0 0 0
56
- -3.6071 -3.0124 -5.3665 C 0 0 2 0 0 0 0 0 0 0 0 0
57
- -4.1825 -3.9124 -4.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
58
- -4.5808 -5.0646 -4.4139 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- -4.1403 -3.4881 -6.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
60
- -3.7109 -4.9117 -7.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
61
- -4.9240 -5.7695 -7.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- -4.6027 -7.1992 -7.5581 N 0 0 0 0 0 0 0 0 0 0 0 0
63
- -4.6094 -8.0377 -6.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- -4.7628 -7.6113 -5.2483 N 0 0 0 0 0 4 0 0 0 0 0 0
65
- -4.4660 -9.3498 -6.7250 N 0 0 0 0 0 0 0 0 0 0 0 0
66
- -4.9558 -2.8902 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
67
- -4.2594 -3.3016 -2.9778 N 0 0 0 0 0 0 0 0 0 0 0 0
68
- -5.9047 -2.7042 0.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
69
- -5.0559 -3.8238 -1.8191 C 0 0 1 0 0 0 0 0 0 0 0 0
70
- -4.5425 -5.2229 -1.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
71
- -4.4975 -7.0798 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
72
- -5.0847 -7.6124 1.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- -5.2316 -5.8297 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- -6.5440 -3.8971 -2.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- -3.7350 -2.4019 -0.1239 N 0 0 0 0 0 0 0 0 0 0 0 0
76
- -3.0189 -1.3941 -0.9112 C 0 0 2 0 0 0 0 0 0 0 0 0
77
- -1.8847 -0.8085 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
78
- -2.1225 -0.0365 0.8735 O 0 0 0 0 0 0 0 0 0 0 0 0
79
- -4.0012 -0.2395 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
80
- -3.5094 0.7779 -2.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- -4.2422 2.1010 -2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- -4.7748 2.5287 -1.1859 O 0 0 0 0 0 0 0 0 0 0 0 0
83
- -4.1890 2.8549 -3.3401 N 0 0 0 0 0 0 0 0 0 0 0 0
84
- -0.5866 -1.1625 -0.3285 N 0 0 0 0 0 0 0 0 0 0 0 0
85
- -0.0645 -2.5224 0.0319 C 0 0 2 0 0 0 0 0 0 0 0 0
86
- 0.8840 -2.2537 1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
87
- 1.2239 -1.0846 1.4804 O 0 0 0 0 0 0 0 0 0 0 0 0
88
- 0.7060 -3.1319 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- 0.0761 -4.3223 -1.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- -0.7594 -5.3262 -1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- 1.1866 -5.1126 -2.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- 1.2919 -3.2635 2.0817 N 0 0 0 0 0 0 0 0 0 0 0 0
93
- 1.5407 -4.6462 1.7063 C 0 0 2 0 0 0 0 0 0 0 0 0
94
- 1.1836 -5.8337 2.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
95
- 1.7560 -6.9211 2.4842 O 0 0 0 0 0 0 0 0 0 0 0 0
96
- 2.9936 -4.8245 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
97
- 4.1079 -4.7159 2.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- 4.6825 -3.2991 2.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- 5.2414 -5.6949 1.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- 0.1211 -4.0867 5.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
101
- 0.1329 -5.8824 3.4831 N 0 0 0 0 0 0 0 0 0 0 0 0
102
- 1.3300 -4.2832 5.2614 O 0 0 0 0 0 0 0 0 0 0 0 0
103
- -0.7628 -4.8993 4.1306 C 0 0 1 0 0 0 0 0 0 0 0 0
104
- -1.8216 -5.6994 4.9546 C 0 0 0 0 0 0 0 0 0 0 0 0
105
- -3.7608 -6.2119 3.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
106
- -4.7360 -7.2749 2.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- -2.6482 -6.7700 4.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
108
- -1.4656 -3.9644 3.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- -0.5449 -3.1235 5.8803 N 0 0 0 0 0 0 0 0 0 0 0 0
110
- 0.1986 -2.1424 6.6904 C 0 0 2 0 0 0 0 0 0 0 0 0
111
- 0.9079 -1.1473 5.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
112
- 0.9950 -1.3436 4.5321 O 0 0 0 0 0 0 0 0 0 0 0 0
113
- 1.1568 -2.7742 7.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
114
- 1.1737 -2.0307 9.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
115
- 2.2958 -1.2866 9.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- 0.0659 -2.0873 9.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
117
- 2.3042 -0.6009 10.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- 0.0711 -1.3952 11.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- 1.1957 -0.6561 11.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- 1.3925 -0.0062 6.3383 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- 2.0049 1.0785 5.5656 C 0 0 2 0 0 0 0 0 0 0 0 0
122
- 3.2971 1.5205 6.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
123
- 3.5729 1.1974 7.4343 O 0 0 0 0 0 0 0 0 0 0 0 0
124
- 1.0403 2.2768 5.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
125
- -0.2512 1.8660 4.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
126
- -0.3828 1.3809 3.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
127
- -1.5389 1.7524 5.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
128
- -1.6469 0.8783 3.3399 N 0 0 0 0 0 0 0 0 0 0 0 0
129
- -2.3711 1.0877 4.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
130
- -2.0451 2.0748 6.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
131
- -3.6745 0.6888 4.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
132
- -3.3586 1.7138 6.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
133
- -4.1515 1.0177 6.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
134
- 4.1417 2.3200 5.5624 N 0 0 0 0 0 0 0 0 0 0 0 0
135
- 4.3968 4.3016 -3.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- 5.2866 4.6099 -5.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- 3.5284 4.8725 -5.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- 3.0051 6.2188 -3.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- 4.9136 8.5110 -2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- 1.9147 9.0588 -3.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- 3.1914 10.2231 -2.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- 2.6127 8.5892 -5.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- 4.2360 9.2200 -5.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- 3.2366 11.5312 -4.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- 1.6786 10.8727 -5.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- 3.0830 11.9976 -7.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- 4.1942 10.6095 -7.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- 2.3757 9.1691 -7.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- 2.4710 10.4015 -8.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- 1.2853 10.4399 -7.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- 1.7034 7.5418 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- 3.3070 6.9135 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- 0.8680 8.7725 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- 1.3397 7.8847 2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- 3.7003 8.9255 2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- 2.9405 10.0351 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- 1.3900 10.8286 2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- 2.0392 9.6384 3.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- 3.5880 11.9945 2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- 4.3358 10.7210 3.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- 3.7290 12.6372 4.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- 2.1322 12.5011 4.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- 2.8674 11.3262 5.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- 1.9522 5.5438 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- 1.1794 3.2593 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- -1.2171 4.7383 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- -1.1658 2.9913 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- -1.3107 5.0051 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- -0.7931 3.3452 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- -2.8837 2.5279 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- -3.4042 4.2366 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- -2.8214 3.6497 2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- -6.5062 2.6820 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- -5.2248 2.8972 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- -6.1565 3.0270 3.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- -4.5780 3.3826 4.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- 0.4867 1.6041 -1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- 1.7028 2.6217 -4.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- 2.7928 0.3581 -2.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- 3.5268 1.9277 -2.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- 3.1176 2.1139 -6.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- 4.6945 -0.8986 -3.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- 4.5423 1.2210 -7.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- 6.1149 -1.7549 -5.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- 6.7732 -1.4611 -7.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- 1.2956 -0.8925 -3.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- -0.1465 -1.0301 -6.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- 0.3877 -3.5899 -4.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- 0.9568 -3.0286 -6.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- 2.7005 -2.1541 -5.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- -1.6935 -3.1826 -6.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- -4.0346 -2.0126 -5.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- -3.7941 -2.7938 -7.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- -5.2349 -3.4061 -6.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- -3.1321 -5.3961 -6.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- -3.0345 -4.8642 -7.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- -5.7602 -5.6346 -6.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- -5.2997 -5.4770 -8.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- -4.5619 -7.6269 -8.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- -4.7593 -6.6219 -5.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- -4.8162 -8.2546 -4.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- -4.3555 -9.7353 -7.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- -4.5066 -10.0271 -5.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- -4.0966 -2.3031 -3.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- -4.6485 -5.9472 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- -3.4728 -5.1468 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- -3.4258 -6.8773 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- -4.5626 -7.8651 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- -5.8487 -8.3820 1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- -5.2539 -5.1040 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- -6.2700 -6.0818 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- -6.8873 -2.9303 -2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- -6.7067 -4.6369 -3.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- -7.1948 -4.1637 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- -3.8793 -2.0615 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- -2.5805 -1.8896 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- -4.2945 0.2730 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- -4.9422 -0.6452 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- -2.4457 0.9869 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- -3.6807 0.3850 -3.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- -3.9638 2.4503 -4.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- -4.7310 3.7140 -3.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- 0.0074 -0.5073 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- -0.9049 -3.1193 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- 1.7123 -3.4142 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- 0.8899 -2.3455 -1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- -0.5918 -3.8888 -2.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- -1.4954 -4.8455 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- -0.1469 -5.9957 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -1.3134 -5.9708 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- 1.7729 -5.6966 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- 0.7643 -5.8023 -3.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- 1.8853 -4.4466 -3.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- 1.7901 -2.9230 2.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- 0.8874 -4.8259 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- 3.1984 -4.0895 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- 3.0509 -5.8020 0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- 3.7192 -4.9803 3.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- 3.9198 -2.5711 2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- 5.4872 -3.2425 3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- 5.0947 -2.9887 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- 6.0617 -5.6042 2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- 4.8815 -6.7252 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- 5.6439 -5.5079 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- 0.2258 -6.7472 4.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- -1.2882 -6.2242 5.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- -2.5077 -5.0097 5.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- -4.3217 -5.4440 3.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- -3.3317 -5.7160 2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- -5.2608 -7.7827 3.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
251
- -1.9930 -7.4226 3.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
252
- -3.1068 -7.4101 4.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
253
- -2.4676 -3.6929 3.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
254
- -0.9564 -3.0062 3.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
255
- -1.5598 -4.4219 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
256
- -1.4320 -2.8016 5.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
257
- -0.5907 -1.5722 7.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
258
- 0.8639 -3.8110 7.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
259
- 2.1787 -2.8267 7.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
260
- 3.1780 -1.2315 8.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
261
- -0.8081 -2.6787 9.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
262
- 3.1877 -0.0369 10.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
263
- -0.7835 -1.4555 11.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
264
- 1.2099 -0.1368 12.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
265
- 1.4404 0.0703 7.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
266
- 2.2972 0.6933 4.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
267
- 0.8459 2.7297 6.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
268
- 1.5126 3.0564 4.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
269
- 0.3460 1.2314 2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
270
- -1.9682 0.3694 2.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
271
- -1.4177 2.5667 7.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
272
- -4.2753 0.1092 4.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
273
- -3.7361 1.9380 7.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
274
- -5.1469 0.6990 6.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
275
- 5.0447 2.4849 5.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
276
- 4.1223 2.3221 4.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
277
  1 2 2 0
278
  1 3 1 0
279
  4 1 1 0
@@ -339,7 +339,7 @@
339
  62 64 2 0
340
  62 65 1 0
341
  71 62 1 0
342
- 65 63 1 6
343
  65 66 1 0
344
  65 70 1 0
345
  66 69 1 0
@@ -508,7 +508,7 @@
508
  87228 1 0
509
  87229 1 0
510
  88230 1 0
511
- 89231 1 6
512
  92232 1 0
513
  92233 1 0
514
  93234 1 0
 
2
  RDKit 3D
3
 
4
  272276 0 0 0 0 0 0 0 0999 V2000
5
+ -5.6324 4.7278 0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -4.5372 4.6200 1.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -5.8428 4.4167 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -6.7781 5.0870 1.2832 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -6.7891 5.4306 2.7126 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ -7.3684 4.2533 3.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -7.8941 4.4112 4.6479 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -7.6054 6.7205 2.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -7.2546 7.9153 2.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -6.6836 9.1383 2.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -7.7233 9.9248 3.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -7.1067 11.1741 4.1260 N 0 0 0 0 0 4 0 0 0 0 0 0
17
+ -7.1742 2.9908 3.0143 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -8.0032 1.8415 3.4348 C 0 0 2 0 0 0 0 0 0 0 0 0
19
+ -7.2237 0.7914 4.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -7.7151 -0.2800 4.6258 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -8.6012 1.1858 2.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -9.9292 0.4534 2.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -10.5657 -0.0714 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -9.7471 -1.1932 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -10.3295 -1.6180 -0.7962 N 0 0 0 0 0 4 0 0 0 0 0 0
26
+ -5.9507 1.1624 4.6421 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -4.9988 0.2817 5.3182 C 0 0 2 0 0 0 0 0 0 0 0 0
28
+ -4.3719 -0.6981 4.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -3.3223 -0.4237 3.7160 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -5.4951 -0.4029 6.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -5.9510 0.6034 7.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -6.3646 -0.0735 8.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -7.5980 -0.8507 8.8269 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -8.1783 -1.5591 9.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -7.7027 -1.5545 11.0600 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ -9.2591 -2.2914 9.5473 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -5.0895 -1.8400 4.0187 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -4.6719 -2.7687 2.9575 C 0 0 2 0 0 0 0 0 0 0 0 0
39
+ -5.6580 -2.6032 1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -6.8081 -2.2102 1.9528 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -4.6505 -4.2156 3.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -4.0910 -5.1944 2.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -4.9406 -6.1215 1.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -2.7413 -5.1464 2.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -4.4528 -6.9570 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -2.2514 -5.9874 1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -3.1176 -6.8763 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -2.6995 -7.7018 -0.5280 O 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -5.1661 -2.9762 0.5356 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -5.8718 -2.6907 -0.7309 C 0 0 2 0 0 0 0 0 0 0 0 0
51
+ -5.7426 -1.1535 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -6.4653 -0.3417 -0.3202 O 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -7.2876 -3.2784 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -8.0890 -2.8537 -1.8742 O 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -4.5530 -0.7806 -1.4916 N 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -3.8791 0.4959 -1.2373 C 0 0 2 0 0 0 0 0 0 0 0 0
57
+ -2.8339 0.6399 -2.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -2.6305 -0.2909 -3.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -3.1482 0.4124 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -3.0353 1.7590 0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -2.0863 1.7029 2.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -1.1106 2.8007 1.9783 N 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 0.1775 2.7184 2.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 0.7829 1.5691 2.6345 N 0 0 0 0 0 4 0 0 0 0 0 0
65
+ 0.8969 3.8375 2.4555 N 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 0.3467 0.9373 -2.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -2.0303 1.7521 -2.3198 N 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 1.5236 1.2060 -3.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -0.8288 1.9401 -3.1832 C 0 0 1 0 0 0 0 0 0 0 0 0
70
+ -0.2917 3.3893 -2.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 0.9430 5.0552 -1.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 2.0707 5.0501 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 0.1612 3.7303 -1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -1.1948 1.7959 -4.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -0.0017 -0.3079 -2.4040 N 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 0.8682 -1.4708 -2.6067 C 0 0 2 0 0 0 0 0 0 0 0 0
77
+ -0.0231 -2.4086 -3.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -1.1155 -2.7669 -3.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 1.2203 -2.1716 -1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 2.3668 -1.4900 -0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 1.9888 -1.0049 0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 0.9009 -0.5408 1.1636 O 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 3.0114 -1.0518 1.7468 N 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 0.3522 -2.7318 -4.7165 N 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 1.6177 -2.4818 -5.4106 C 0 0 2 0 0 0 0 0 0 0 0 0
86
+ 1.8641 -1.0165 -5.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 0.9329 -0.2425 -6.0771 O 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 1.7854 -3.4185 -6.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 0.5529 -3.6921 -7.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 0.9727 -4.5786 -8.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -0.1178 -2.4261 -8.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ 3.1481 -0.5783 -6.0448 N 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 4.3693 -0.8485 -5.2334 C 0 0 2 0 0 0 0 0 0 0 0 0
94
+ 5.3938 0.2450 -5.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
95
+ 5.6877 0.3850 -6.8373 O 0 0 0 0 0 0 0 0 0 0 0 0
96
+ 4.9934 -2.2260 -5.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
97
+ 5.7473 -2.8545 -4.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ 6.5181 -4.0901 -4.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ 4.8052 -3.2613 -3.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 7.0233 0.4327 -2.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
101
+ 5.9616 1.1490 -4.8070 N 0 0 0 0 0 0 0 0 0 0 0 0
102
+ 7.9214 -0.1039 -3.3476 O 0 0 0 0 0 0 0 0 0 0 0 0
103
+ 5.9973 1.4264 -3.3433 C 0 0 1 0 0 0 0 0 0 0 0 0
104
+ 4.5740 1.3670 -2.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
105
+ 3.7007 3.6604 -1.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
106
+ 3.2663 4.4548 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ 4.2003 2.2630 -1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
108
+ 6.6428 2.8207 -3.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ 6.9605 0.2906 -1.3193 N 0 0 0 0 0 0 0 0 0 0 0 0
110
+ 8.0763 -0.3719 -0.6229 C 0 0 2 0 0 0 0 0 0 0 0 0
111
+ 8.1836 -1.8509 -1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
112
+ 7.1861 -2.5316 -1.2727 O 0 0 0 0 0 0 0 0 0 0 0 0
113
+ 7.8781 -0.3846 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
114
+ 7.6480 0.9862 1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
115
+ 6.3942 1.3239 2.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ 8.6729 1.9404 1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
117
+ 6.1780 2.5901 2.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ 8.4509 3.2073 2.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ 7.2049 3.5307 2.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ 9.4753 -2.3512 -1.0706 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ 9.7604 -3.5393 -1.8934 C 0 0 2 0 0 0 0 0 0 0 0 0
122
+ 9.0854 -4.8255 -1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
123
+ 8.7805 -5.7518 -2.1363 O 0 0 0 0 0 0 0 0 0 0 0 0
124
+ 11.2795 -3.7657 -2.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
125
+ 12.0057 -4.1903 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
126
+ 12.5344 -3.3735 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
127
+ 12.3025 -5.5394 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
128
+ 13.1236 -4.1673 1.1219 N 0 0 0 0 0 0 0 0 0 0 0 0
129
+ 12.9673 -5.4961 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
130
+ 12.0474 -6.8006 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
131
+ 13.3879 -6.6441 1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
132
+ 12.4660 -7.9595 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
133
+ 13.1215 -7.8813 0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
134
+ 8.9550 -4.9688 -0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0
135
+ -6.2554 3.4088 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ -4.8886 4.4690 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ -6.5293 5.1410 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ -7.6599 5.0960 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ -5.7615 5.5843 3.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ -7.4925 6.9921 4.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ -8.6720 6.4931 2.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ -8.1640 8.2292 1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ -6.5351 7.6216 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ -6.2556 9.8086 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ -5.8536 8.8346 3.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ -8.0865 9.3686 4.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ -8.5644 10.2311 2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ -6.3321 10.9893 4.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ -6.7436 11.7743 3.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ -7.7969 11.7438 4.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ -6.7201 2.9329 2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ -8.8047 2.2210 4.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ -8.7796 1.9499 1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ -7.8677 0.4900 1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ -9.7932 -0.3748 3.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ -10.6335 1.1516 2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ -11.5761 -0.4284 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ -10.6663 0.7568 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ -8.7354 -0.8700 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ -9.7192 -2.0785 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ -10.5840 -0.8307 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ -11.1516 -2.2236 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ -9.6178 -2.1649 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ -5.5973 2.0171 4.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ -4.1773 0.9556 5.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ -6.3016 -1.1125 6.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ -4.6697 -1.0042 7.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ -5.1261 1.2983 7.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ -6.7883 1.1959 7.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ -5.5634 -0.7458 9.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ -6.5437 0.6978 9.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ -8.0663 -0.8519 7.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ -8.1398 -2.0889 11.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ -6.8868 -1.0085 11.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ -9.7067 -2.8599 10.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ -9.6453 -2.3641 8.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ -6.0970 -1.7817 4.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ -3.6690 -2.4848 2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ -5.6647 -4.5184 3.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ -4.0423 -4.2735 4.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ -5.9882 -6.1991 2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ -2.0550 -4.4486 2.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ -5.1064 -7.6779 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ -1.2046 -5.9336 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ -1.7374 -7.6277 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ -4.2204 -3.3374 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ -5.2929 -3.1635 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ -7.2239 -4.3703 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ -7.8563 -3.0486 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ -7.7351 -3.3248 -2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ -3.9961 -1.4628 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ -4.6147 1.3034 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ -2.1478 -0.0160 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ -3.6720 -0.2743 0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ -4.0348 2.0511 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ -2.7017 2.5329 0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ -1.5666 0.7445 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ -2.6635 1.8407 2.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ -1.4258 3.7011 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ 0.4174 0.6756 2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ 1.7522 1.5248 2.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ 0.5382 4.7384 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ 1.8780 3.7979 2.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ -2.4705 2.6023 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ -1.0598 4.1153 -3.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ 0.5562 3.5434 -3.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ 0.2574 5.8764 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ 1.3408 5.3069 -2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ 1.9380 5.6616 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ 0.7727 2.9162 -1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ -0.7121 3.8194 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ -2.0506 2.4253 -4.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ -0.3554 2.0915 -5.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ -1.4372 0.7651 -4.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ -0.9739 -0.5398 -2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ 1.7682 -1.1874 -3.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ 1.5610 -3.1812 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ 0.3454 -2.3143 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ 3.1872 -2.2198 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ 2.7630 -0.6458 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ 2.7482 -0.9936 2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ 3.8129 -1.6509 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ -0.3970 -3.1806 -5.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ 2.3889 -2.7205 -4.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ 2.5955 -3.0478 -7.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ 2.1254 -4.3901 -6.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ -0.1945 -4.2587 -6.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ 1.6856 -4.0590 -9.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ 1.4377 -5.5053 -8.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ 0.1041 -4.8538 -9.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ 0.6062 -1.7573 -8.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ -0.8822 -2.6731 -8.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ -0.6261 -1.8836 -7.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ 3.1615 0.3369 -6.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ 4.0673 -0.7632 -4.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ 5.6794 -2.1399 -6.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ 4.2454 -2.9449 -5.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ 6.4753 -2.1327 -3.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ 5.8334 -4.8765 -5.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ 7.1933 -3.8504 -5.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ 7.1263 -4.4999 -4.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ 5.3490 -3.8027 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ 4.3402 -2.3900 -2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ 4.0111 -3.9275 -3.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ 6.6980 1.6188 -5.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ 3.8553 1.5687 -3.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ 4.3913 0.3337 -2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ 4.4902 4.2319 -2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ 2.8880 3.5688 -2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ 4.0362 4.5935 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
251
+ 3.3863 1.7633 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
252
+ 5.0260 2.3422 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
253
+ 6.7167 3.1362 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
254
+ 6.0936 3.5794 -3.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
255
+ 7.6675 2.8195 -3.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
256
+ 6.5564 1.0688 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
257
+ 8.9928 0.1653 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
258
+ 8.7516 -0.8367 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
259
+ 7.0257 -1.0300 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
260
+ 5.5886 0.5977 2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
261
+ 9.6569 1.7071 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
262
+ 5.2143 2.8412 3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
263
+ 9.2554 3.9383 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
264
+ 7.0490 4.5148 3.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
265
+ 10.2208 -1.6660 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
266
+ 9.3333 -3.3274 -2.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
267
+ 11.4392 -4.5308 -2.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
268
+ 11.7508 -2.8471 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
269
+ 12.5587 -2.2996 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
270
+ 13.6102 -3.8453 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
271
+ 11.5350 -6.8760 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
272
+ 13.9113 -6.5929 2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
273
+ 12.2859 -8.9311 -0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
274
+ 13.4556 -8.7928 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
275
+ 8.7058 -5.9179 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
276
+ 9.6672 -4.5312 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
277
  1 2 2 0
278
  1 3 1 0
279
  4 1 1 0
 
339
  62 64 2 0
340
  62 65 1 0
341
  71 62 1 0
342
+ 65 63 1 1
343
  65 66 1 0
344
  65 70 1 0
345
  66 69 1 0
 
508
  87228 1 0
509
  87229 1 0
510
  88230 1 0
511
+ 89231 1 1
512
  92232 1 0
513
  92233 1 0
514
  93234 1 0
5zjz/5zjz_input_conf_7.sdf CHANGED
@@ -2,278 +2,278 @@
2
  RDKit 3D
3
 
4
  272276 0 0 0 0 0 0 0 0999 V2000
5
- -7.4260 -2.2461 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -7.0295 -3.1654 -0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- -8.1941 -1.0767 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -7.1669 -2.2144 -2.3442 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- -6.7738 -3.4438 -3.0509 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- -5.5519 -3.2805 -3.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -5.2128 -4.1477 -4.7895 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- -8.0128 -4.0105 -3.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -7.8595 -5.3645 -4.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -7.3375 -6.4538 -3.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -8.2899 -6.7462 -2.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -7.6939 -7.8026 -1.4911 N 0 0 0 0 0 4 0 0 0 0 0 0
17
- -4.7263 -2.1732 -3.7329 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- -3.7013 -1.8330 -4.7617 C 0 0 2 0 0 0 0 0 0 0 0 0
19
- -2.3508 -2.5647 -4.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -1.7048 -2.8534 -5.6433 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- -3.5077 -0.3090 -4.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.6278 0.2288 -5.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.5602 1.7542 -5.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -1.8606 2.3668 -6.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -1.8496 3.8457 -6.8645 N 0 0 0 0 0 4 0 0 0 0 0 0
26
- -1.8316 -2.8105 -3.3103 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- -0.5681 -3.4944 -3.0910 C 0 0 2 0 0 0 0 0 0 0 0 0
28
- -0.3121 -4.1709 -1.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 0.8023 -4.7352 -1.5018 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- 0.7028 -2.7321 -3.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 1.0864 -2.7222 -4.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 2.5727 -2.3260 -5.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 3.4530 -3.3073 -4.5560 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- 3.8974 -4.4695 -5.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- 3.5908 -4.8415 -6.3382 N 0 0 0 0 0 4 0 0 0 0 0 0
36
- 4.6942 -5.3027 -4.3477 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- -1.3308 -4.2728 -0.7695 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- -1.3551 -5.3903 0.2105 C 0 0 2 0 0 0 0 0 0 0 0 0
39
- -0.5893 -5.4717 1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- -0.6371 -6.5645 2.1882 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -1.1327 -6.7711 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- -2.1776 -7.1521 -1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
43
- -3.3118 -7.8472 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- -2.0024 -6.9278 -2.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- -4.2350 -8.3308 -2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- -2.9468 -7.3541 -3.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
47
- -4.0418 -8.0872 -3.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- -4.9824 -8.5835 -4.2487 O 0 0 0 0 0 0 0 0 0 0 0 0
49
- 0.0755 -4.3494 2.1596 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- 0.4176 -4.4139 3.6188 C 0 0 2 0 0 0 0 0 0 0 0 0
51
- 1.2089 -3.1794 4.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
52
- 2.1381 -3.4038 5.1205 O 0 0 0 0 0 0 0 0 0 0 0 0
53
- 0.9999 -5.7896 4.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
54
- -0.0219 -6.4772 4.9541 O 0 0 0 0 0 0 0 0 0 0 0 0
55
- 0.4845 -1.9921 4.2956 N 0 0 0 0 0 0 0 0 0 0 0 0
56
- 0.2593 -1.2188 5.5735 C 0 0 2 0 0 0 0 0 0 0 0 0
57
- 1.2366 -0.0820 5.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
58
- 1.0683 0.4785 7.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- -0.0675 -2.0583 6.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
60
- -1.3193 -2.9191 6.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
61
- -2.5676 -2.1629 6.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- -3.7399 -3.0434 6.4837 N 0 0 0 0 0 0 0 0 0 0 0 0
63
- -4.7951 -2.8351 7.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- -4.7852 -1.7929 8.1788 N 0 0 0 0 0 4 0 0 0 0 0 0
65
- -5.8421 -3.6897 7.3234 N 0 0 0 0 0 0 0 0 0 0 0 0
66
- 0.5085 2.1889 4.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
67
- 1.9270 0.4601 4.9375 N 0 0 0 0 0 0 0 0 0 0 0 0
68
- -0.3108 1.8487 5.1578 O 0 0 0 0 0 0 0 0 0 0 0 0
69
- 1.9966 1.9468 4.6677 C 0 0 1 0 0 0 0 0 0 0 0 0
70
- 3.2211 2.0897 3.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
71
- 4.9580 0.1287 3.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
72
- 5.8291 0.2993 2.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- 4.5053 1.4583 4.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- 2.2230 2.8004 5.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- -0.0700 3.0611 3.3321 N 0 0 0 0 0 0 0 0 0 0 0 0
76
- 0.2102 4.4565 2.8390 C 0 0 2 0 0 0 0 0 0 0 0 0
77
- 0.2823 4.3867 1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
78
- 1.2747 3.9510 0.7118 O 0 0 0 0 0 0 0 0 0 0 0 0
79
- 1.3880 5.1382 3.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
80
- 1.5282 6.6397 3.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- 2.1869 7.1342 2.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- 2.7556 6.4324 1.2373 O 0 0 0 0 0 0 0 0 0 0 0 0
83
- 2.1176 8.5023 1.8668 N 0 0 0 0 0 0 0 0 0 0 0 0
84
- -0.8409 4.6576 0.5118 N 0 0 0 0 0 0 0 0 0 0 0 0
85
- -2.2506 4.4678 0.9281 C 0 0 2 0 0 0 0 0 0 0 0 0
86
- -2.4198 2.9425 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
87
- -2.9198 2.4939 2.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
88
- -3.1858 5.1297 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- -4.6771 5.2306 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- -5.4339 5.8616 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- -5.3849 3.9246 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- -2.1789 2.1717 -0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0
93
- -1.5544 0.8553 -0.1419 C 0 0 2 0 0 0 0 0 0 0 0 0
94
- -0.4196 1.0959 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
95
- -0.5953 1.9265 -2.0739 O 0 0 0 0 0 0 0 0 0 0 0 0
96
- -2.4498 -0.1715 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
97
- -3.6490 -0.7772 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- -3.2963 -1.5318 1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- -4.7896 0.2099 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- 2.7018 1.5165 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
101
- 0.6664 0.2448 -1.2660 N 0 0 0 0 0 0 0 0 0 0 0 0
102
- 2.3615 2.0799 -1.8612 O 0 0 0 0 0 0 0 0 0 0 0 0
103
- 1.8661 0.2872 -0.3526 C 0 0 1 0 0 0 0 0 0 0 0 0
104
- 2.6993 -1.0195 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
105
- 4.6507 -1.3231 1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
106
- 5.7093 -0.3551 1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- 4.2081 -1.0851 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
108
- 1.4646 0.2369 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- 3.8680 1.7993 -0.1634 N 0 0 0 0 0 0 0 0 0 0 0 0
110
- 4.8935 2.8046 -0.4999 C 0 0 2 0 0 0 0 0 0 0 0 0
111
- 4.9514 3.8740 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
112
- 4.3328 3.7658 1.6480 O 0 0 0 0 0 0 0 0 0 0 0 0
113
- 4.9558 3.3306 -1.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
114
- 5.4518 2.2911 -2.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
115
- 6.8153 1.9149 -2.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- 4.6234 1.6057 -3.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
117
- 7.2961 0.9042 -3.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- 5.1132 0.5977 -4.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- 6.4490 0.2488 -4.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- 5.9128 4.9029 0.4037 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- 6.0881 5.9720 1.4147 C 0 0 2 0 0 0 0 0 0 0 0 0
122
- 6.1942 7.3098 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
123
- 6.0425 8.3950 1.3619 O 0 0 0 0 0 0 0 0 0 0 0 0
124
- 7.3027 5.6207 2.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
125
- 7.5203 6.6321 3.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
126
- 8.4841 7.6176 3.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
127
- 6.7927 6.7302 4.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
128
- 8.3217 8.3453 4.4904 N 0 0 0 0 0 0 0 0 0 0 0 0
129
- 7.2589 7.8573 5.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
130
- 5.7143 5.9943 5.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
131
- 6.6715 8.3155 6.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
132
- 5.1041 6.4599 6.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
133
- 5.5554 7.6035 6.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
134
- 6.8278 7.3594 -0.4764 N 0 0 0 0 0 0 0 0 0 0 0 0
135
- -9.2355 -1.1819 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- -8.1102 -1.0773 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- -7.8032 -0.1371 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- -7.5896 -1.4748 -2.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- -6.4748 -4.2029 -2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- -8.3416 -3.2908 -4.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- -8.8243 -4.0810 -3.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- -8.8505 -5.6987 -4.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- -7.2347 -5.3144 -5.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- -7.2180 -7.3706 -4.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- -6.3529 -6.2017 -3.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- -9.2541 -7.1481 -2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- -8.4552 -5.8876 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- -8.2982 -8.0367 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- -7.5257 -8.6676 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- -6.7655 -7.4638 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- -5.0178 -1.4554 -3.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- -4.1270 -2.1440 -5.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- -4.4942 0.2073 -4.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- -3.0662 0.0344 -3.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- -1.6108 -0.1795 -5.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- -3.0862 -0.0435 -6.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- -3.5692 2.1741 -5.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- -2.0045 2.0421 -4.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- -0.8249 2.0593 -7.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- -2.4179 2.1478 -7.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- -1.7220 4.3212 -7.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- -2.7384 4.2161 -6.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- -1.0855 4.1957 -6.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- -2.4446 -2.5755 -2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- -0.6004 -4.3581 -3.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- 0.6773 -1.6949 -3.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- 1.5725 -3.1892 -2.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- 0.4889 -1.9300 -5.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- 0.9094 -3.6867 -5.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- 2.7868 -1.3483 -4.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- 2.7983 -2.2864 -6.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- 3.9003 -3.0434 -3.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- 3.9384 -5.7317 -6.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- 3.0168 -4.2694 -6.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- 5.2289 -6.0302 -4.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- 4.7842 -5.1844 -3.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- -2.2522 -3.8556 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- -2.4306 -5.4292 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- -1.1421 -7.5518 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- -0.1255 -6.8233 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- -3.4403 -8.0650 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- -1.1117 -6.4536 -3.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- -5.0360 -8.9628 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- -2.7909 -7.1906 -4.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- -4.7481 -8.3716 -5.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- -0.0409 -3.4420 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- -0.6012 -4.4388 4.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- 1.3322 -6.4891 3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- 1.8746 -5.6506 4.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- -0.1687 -7.3497 4.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- -0.1241 -1.7235 3.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- -0.6965 -0.6890 5.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- 0.7797 -2.6705 7.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- -0.2328 -1.3394 7.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- -1.4787 -3.3453 7.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- -1.1695 -3.7457 6.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- -2.5680 -1.8978 5.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- -2.6985 -1.2411 6.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- -3.6670 -3.9774 6.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- -5.5091 -1.6683 8.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- -3.9623 -1.2362 8.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- -5.9831 -4.3275 6.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- -6.5382 -3.6969 8.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- 1.9711 -0.1366 4.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- 3.0784 1.7451 2.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- 3.4445 3.1545 3.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- 5.5835 -0.3855 4.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- 4.1007 -0.5305 3.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- 6.6884 0.9565 2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- 5.3359 2.1891 4.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- 4.4225 1.3554 5.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- 2.7939 3.7232 5.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- 2.8383 2.2629 6.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- 1.2589 3.1671 6.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- -1.1004 2.9079 3.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- -0.6883 5.0343 3.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- 1.2634 4.9773 4.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- 2.3373 4.6515 3.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- 2.2217 7.0062 4.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- 0.5607 7.1571 3.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- 2.7806 8.8777 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- 1.9683 9.1398 2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- -0.6254 4.4945 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- -2.3630 4.9745 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- -2.8481 6.1783 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- -3.0790 4.6602 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- -4.7975 5.9182 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- -5.4042 6.9497 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- -6.5010 5.5538 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -5.0082 5.5266 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- -6.4890 4.1480 0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- -5.1449 3.5748 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- -5.1951 3.1606 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- -2.7297 2.4090 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- -1.2071 0.4751 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- -1.7824 -1.0133 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- -2.7946 0.2816 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- -4.0620 -1.5489 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- -4.1901 -2.0872 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- -2.5209 -2.2751 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- -2.9894 -0.8563 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- -5.6535 -0.3465 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- -4.5232 0.9610 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- -5.1077 0.6824 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- 1.0787 0.3842 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- 2.2170 -1.8689 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- 2.5462 -1.2370 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- 5.0944 -2.3412 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- 3.7922 -1.3147 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- 6.4932 -0.1480 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
251
- 4.5596 -1.9694 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
252
- 4.7284 -0.2655 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
253
- 0.8631 1.1031 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
254
- 2.3305 0.2112 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
255
- 0.8872 -0.6802 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
256
- 3.9374 1.5317 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
257
- 5.8376 2.2163 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
258
- 4.0097 3.7908 -2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
259
- 5.6613 4.1612 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
260
- 7.4917 2.4159 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
261
- 3.5761 1.8826 -3.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
262
- 8.3491 0.6168 -3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
263
- 4.4580 0.0842 -5.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
264
- 6.8440 -0.5743 -5.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
265
- 6.7100 4.6782 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
266
- 5.1926 5.9873 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
267
- 8.2041 5.5363 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
268
- 7.1541 4.6095 2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
269
- 9.2673 7.8313 2.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
270
- 8.8772 9.1489 4.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
271
- 5.3371 5.1239 4.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
272
- 7.0362 9.2007 6.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
273
- 4.2562 5.9196 6.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
274
- 5.0738 7.9553 7.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
275
- 6.2794 7.8849 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
276
- 7.2321 6.5138 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
277
  1 2 2 0
278
  1 3 1 0
279
  4 1 1 0
@@ -376,7 +376,7 @@
376
  96105 1 0
377
  97 99 1 0
378
  99100 1 0
379
- 99104 1 1
380
  100103 1 0
381
  102101 1 0
382
  101103 1 0
@@ -412,7 +412,7 @@
412
  3132 1 0
413
  3133 1 0
414
  4134 1 0
415
- 5135 1 1
416
  8136 1 0
417
  8137 1 0
418
  9138 1 0
@@ -425,7 +425,7 @@
425
  12145 1 0
426
  12146 1 0
427
  13147 1 0
428
- 14148 1 6
429
  17149 1 0
430
  17150 1 0
431
  18151 1 0
@@ -438,7 +438,7 @@
438
  21158 1 0
439
  21159 1 0
440
  22160 1 0
441
- 23161 1 6
442
  26162 1 0
443
  26163 1 0
444
  27164 1 0
@@ -451,7 +451,7 @@
451
  32171 1 0
452
  32172 1 0
453
  33173 1 0
454
- 34174 1 1
455
  37175 1 0
456
  37176 1 0
457
  39177 1 0
@@ -465,7 +465,7 @@
465
  49185 1 0
466
  50186 1 0
467
  51187 1 0
468
- 52188 1 6
469
  55189 1 0
470
  55190 1 0
471
  56191 1 0
@@ -489,7 +489,7 @@
489
  70209 1 0
490
  70210 1 0
491
  71211 1 0
492
- 72212 1 6
493
  75213 1 0
494
  75214 1 0
495
  76215 1 0
 
2
  RDKit 3D
3
 
4
  272276 0 0 0 0 0 0 0 0999 V2000
5
+ -3.3759 -6.8509 4.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -2.1565 -6.9761 4.4760 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -4.2962 -7.8379 5.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -4.0087 -5.7645 3.9058 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -3.1797 -4.6961 3.3694 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ -2.6130 -3.8466 4.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.2545 -3.5811 5.5508 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -3.9639 -3.7795 2.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -4.2502 -4.4277 1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -5.1644 -3.5353 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -5.0456 -3.7908 -1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -5.4924 -5.1512 -1.6511 N 0 0 0 0 0 4 0 0 0 0 0 0
17
+ -1.3463 -3.3560 4.2969 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -0.6059 -2.5344 5.2520 C 0 0 2 0 0 0 0 0 0 0 0 0
19
+ 0.5982 -1.9141 4.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.7167 -2.0355 3.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -0.1980 -3.3467 6.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -0.9381 -2.8409 7.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -0.6194 -3.6817 8.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -1.3123 -3.1691 10.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -2.7586 -3.4702 10.2232 N 0 0 0 0 0 4 0 0 0 0 0 0
26
+ 1.4766 -1.1923 5.2696 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 2.4195 -0.1962 4.7332 C 0 0 2 0 0 0 0 0 0 0 0 0
28
+ 1.6169 1.1286 4.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 0.4707 1.2296 4.9757 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 3.2589 -0.6432 3.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 4.0494 -1.9348 3.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 4.8571 -2.3474 2.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 5.5807 -3.6168 2.7398 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 6.6829 -3.8070 3.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 7.2849 -2.8053 4.1284 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ 7.1925 -5.0373 3.5927 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.2912 2.1891 4.0034 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 1.6607 3.5113 3.7947 C 0 0 2 0 0 0 0 0 0 0 0 0
39
+ 2.5786 4.3322 2.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 2.6531 5.5567 2.8754 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 1.4289 4.2625 5.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 0.3298 5.3086 5.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -1.0051 4.9497 5.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 0.6237 6.6432 4.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -2.0265 5.9044 5.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -0.3950 7.5918 4.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -1.7117 7.2162 4.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -2.6719 8.1742 4.7707 O 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 3.2905 3.5915 1.9260 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 4.0989 4.3313 0.9566 C 0 0 2 0 0 0 0 0 0 0 0 0
51
+ 3.2142 4.8208 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 2.2043 4.2227 -0.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 5.2890 3.5157 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 4.9661 2.1305 0.3162 O 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 3.6530 5.9698 -0.8215 N 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 2.8427 6.6894 -1.8197 C 0 0 2 0 0 0 0 0 0 0 0 0
57
+ 3.0872 6.1531 -3.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 2.9437 6.8657 -4.2469 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 3.0911 8.2002 -1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 2.2793 9.1655 -2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 0.7631 9.0000 -2.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 0.2054 9.5306 -1.2298 N 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -1.1064 9.7428 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -2.0326 9.3640 -1.9063 N 0 0 0 0 0 4 0 0 0 0 0 0
65
+ -1.5036 10.3641 0.0927 N 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 1.9528 3.4438 -5.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 3.2932 4.7875 -3.3419 N 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 1.7927 2.8597 -6.1240 O 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 3.3480 3.9997 -4.5896 C 0 0 1 0 0 0 0 0 0 0 0 0
70
+ 4.1916 2.7161 -4.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 6.4736 1.5794 -4.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 6.8851 0.9766 -2.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 5.7024 2.9125 -4.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 3.9548 4.7623 -5.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 0.8978 3.3583 -4.1713 N 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 0.1386 4.5689 -3.8158 C 0 0 2 0 0 0 0 0 0 0 0 0
77
+ -0.8793 4.3670 -2.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -1.3105 5.3187 -2.0246 O 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -0.5071 5.2516 -5.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -1.5004 4.3842 -5.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -2.8997 4.9601 -5.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -3.2884 5.8817 -5.1318 O 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -3.7481 4.3225 -6.6984 N 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -1.3586 3.0839 -2.5082 N 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -2.3643 2.7865 -1.4858 C 0 0 2 0 0 0 0 0 0 0 0 0
86
+ -2.4171 1.2587 -1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -2.8605 0.5470 -2.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
88
+ -3.7586 3.3130 -1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -4.8170 3.1895 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -4.5421 4.1629 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -6.2175 3.4441 -1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -1.9557 0.5978 -0.2661 N 0 0 0 0 0 0 0 0 0 0 0 0
93
+ -1.0327 1.0538 0.7769 C 0 0 2 0 0 0 0 0 0 0 0 0
94
+ 0.4076 0.6281 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
95
+ 1.3981 1.1734 0.8926 O 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -1.4415 0.4195 2.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
97
+ -2.7468 1.0070 2.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ -2.5517 2.4366 3.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ -3.2649 0.1413 3.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 1.2214 -1.9302 -2.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
101
+ 0.4749 -0.5309 -0.3716 N 0 0 0 0 0 0 0 0 0 0 0 0
102
+ 1.8598 -2.1797 -3.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
103
+ 1.5698 -0.7226 -1.3733 C 0 0 1 0 0 0 0 0 0 0 0 0
104
+ 2.8924 -1.0647 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
105
+ 4.6870 -0.0863 -2.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
106
+ 6.1501 0.2026 -2.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ 4.1808 -1.3162 -1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
108
+ 1.6090 0.5180 -2.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ 0.2431 -2.7834 -1.8368 N 0 0 0 0 0 0 0 0 0 0 0 0
110
+ -0.0566 -4.0549 -2.5010 C 0 0 2 0 0 0 0 0 0 0 0 0
111
+ 1.1872 -4.9638 -2.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
112
+ 1.4962 -5.4505 -1.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
113
+ -0.5870 -3.9635 -3.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
114
+ -2.0606 -3.6348 -4.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
115
+ -2.5433 -2.3531 -3.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ -2.9331 -4.5813 -4.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
117
+ -3.8655 -2.0187 -4.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ -4.2503 -4.2455 -4.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ -4.7180 -2.9610 -4.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ 1.9812 -5.0820 -3.4505 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ 3.0295 -6.0921 -3.6039 C 0 0 2 0 0 0 0 0 0 0 0 0
122
+ 3.8299 -5.8125 -4.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
123
+ 4.4604 -6.6627 -5.5095 O 0 0 0 0 0 0 0 0 0 0 0 0
124
+ 2.4965 -7.5360 -3.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
125
+ 1.2281 -7.7656 -4.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
126
+ 1.1160 -7.8504 -5.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
127
+ -0.0836 -7.9687 -3.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
128
+ -0.1874 -8.1369 -6.0327 N 0 0 0 0 0 0 0 0 0 0 0 0
129
+ -0.9475 -8.2102 -4.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
130
+ -0.6181 -8.0095 -2.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
131
+ -2.3036 -8.5074 -4.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
132
+ -1.9758 -8.3037 -2.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
133
+ -2.8003 -8.5495 -3.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
134
+ 3.9189 -4.4972 -5.2658 N 0 0 0 0 0 0 0 0 0 0 0 0
135
+ -4.0623 -7.8848 6.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ -5.3456 -7.5534 5.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ -4.1548 -8.8216 4.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ -4.8895 -5.4991 4.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ -2.3374 -5.1477 2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ -3.3781 -2.8674 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ -4.9052 -3.4700 2.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ -4.7227 -5.4091 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ -3.2956 -4.5845 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ -6.2074 -3.6799 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ -4.9223 -2.4774 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ -4.0049 -3.7050 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ -5.6677 -3.0875 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ -5.3475 -5.2975 -2.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ -6.4997 -5.2812 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ -4.9760 -5.8972 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ -0.8123 -3.7078 3.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ -1.2694 -1.7063 5.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ -0.4115 -4.4116 6.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ 0.8794 -3.2728 6.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ -2.0185 -2.8544 7.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ -0.6598 -1.7958 7.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ -0.9007 -4.7275 8.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ 0.4649 -3.6640 9.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ -1.1996 -2.0848 10.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ -0.9149 -3.6728 11.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ -3.2269 -3.1240 11.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ -3.2413 -3.0444 9.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ -2.9315 -4.4820 10.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ 1.0959 -0.9035 6.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ 3.1057 0.0089 5.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ 2.6335 -0.7533 2.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ 3.9754 0.1452 3.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ 4.7178 -1.7840 4.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ 3.3731 -2.7552 4.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ 5.5688 -1.5788 2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ 4.1787 -2.5009 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ 5.2669 -4.4106 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ 6.9714 -1.8479 4.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ 8.1214 -2.9665 4.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ 6.7956 -5.8356 3.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ 7.9955 -5.2354 4.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ 3.2298 2.0849 3.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ 0.7131 3.3359 3.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ 2.3573 4.7441 5.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ 1.1788 3.5598 5.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ -1.2554 3.9301 5.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ 1.6512 6.9638 4.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ -3.0505 5.6059 5.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ -0.1556 8.6233 4.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ -3.5099 7.8265 5.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ 2.8118 2.7706 1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ 4.5028 5.2326 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ 5.6526 3.8886 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ 6.1089 3.5859 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ 5.7424 1.7244 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ 4.5417 6.3795 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ 1.7939 6.4758 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ 4.1547 8.4027 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ 2.9115 8.4659 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ 2.5345 10.1870 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ 2.6072 9.0860 -3.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ 0.4631 7.9553 -2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ 0.3289 9.5826 -3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ 0.8404 9.8470 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ -3.0159 9.5371 -1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ -1.7894 8.8344 -2.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ -0.8455 10.6643 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ -2.4798 10.5619 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ 2.9953 4.2686 -2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ 3.7764 2.2257 -3.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ 4.0485 2.0074 -5.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ 5.9327 0.8321 -4.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ 7.4041 1.7574 -4.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ 7.9293 1.1469 -2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ 5.8977 3.4460 -3.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ 6.0908 3.5379 -4.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ 3.2281 5.4575 -6.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ 4.8348 5.3420 -5.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ 4.2485 4.0802 -6.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ 0.2819 2.6698 -4.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ 0.8491 5.2785 -3.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ 0.2936 5.5482 -5.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ -0.9592 6.1939 -4.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ -1.5694 3.3650 -5.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ -1.1574 4.3128 -6.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ -3.3851 3.8094 -7.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ -4.6515 4.7592 -6.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ -1.3559 2.4820 -3.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ -2.0330 3.2567 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ -3.6936 4.3602 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ -4.1072 2.7671 -2.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ -4.8030 2.1680 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ -5.2932 4.0537 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ -3.5676 3.9797 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ -4.5566 5.2026 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ -6.4614 2.6977 -2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ -6.2877 4.4376 -1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ -6.9726 3.3763 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ -1.9698 -0.3969 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ -1.0210 2.1460 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ -1.5616 -0.6619 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ -0.6345 0.5455 2.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ -3.5180 1.0113 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ -3.4943 2.8538 3.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ -2.1818 3.1003 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ -1.8311 2.4522 4.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ -3.4674 -0.8809 3.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ -4.1971 0.5484 4.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ -2.5377 0.0934 4.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ 0.3589 -1.3361 0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ 3.1277 -0.2846 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ 2.7096 -1.9718 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ 4.1692 0.7942 -1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ 4.4418 -0.2051 -3.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ 6.6340 -0.1909 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
251
+ 4.9426 -1.6612 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
252
+ 4.0384 -2.1500 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
253
+ 2.2244 0.3697 -3.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
254
+ 0.6028 0.7424 -2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
255
+ 1.9648 1.4050 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
256
+ -0.4431 -2.3971 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
257
+ -0.8348 -4.5316 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
258
+ -0.4214 -4.9272 -4.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
259
+ -0.0233 -3.2334 -4.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
260
+ -1.8787 -1.5758 -3.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
261
+ -2.5666 -5.5724 -4.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
262
+ -4.2145 -1.0032 -3.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
263
+ -4.8861 -4.9658 -5.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
264
+ -5.7224 -2.6733 -5.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
265
+ 1.8021 -4.5090 -4.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
266
+ 3.7330 -5.9622 -2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
267
+ 3.2609 -8.2398 -3.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
268
+ 2.3119 -7.8054 -2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
269
+ 1.8618 -7.7774 -6.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
270
+ -0.5328 -8.3016 -6.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
271
+ 0.0301 -7.8525 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
272
+ -2.9447 -8.7387 -5.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
273
+ -2.3600 -8.3810 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
274
+ -3.8410 -8.8274 -3.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
275
+ 4.5382 -4.3097 -6.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
276
+ 3.7487 -3.7391 -4.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
277
  1 2 2 0
278
  1 3 1 0
279
  4 1 1 0
 
376
  96105 1 0
377
  97 99 1 0
378
  99100 1 0
379
+ 99104 1 6
380
  100103 1 0
381
  102101 1 0
382
  101103 1 0
 
412
  3132 1 0
413
  3133 1 0
414
  4134 1 0
415
+ 5135 1 6
416
  8136 1 0
417
  8137 1 0
418
  9138 1 0
 
425
  12145 1 0
426
  12146 1 0
427
  13147 1 0
428
+ 14148 1 1
429
  17149 1 0
430
  17150 1 0
431
  18151 1 0
 
438
  21158 1 0
439
  21159 1 0
440
  22160 1 0
441
+ 23161 1 1
442
  26162 1 0
443
  26163 1 0
444
  27164 1 0
 
451
  32171 1 0
452
  32172 1 0
453
  33173 1 0
454
+ 34174 1 6
455
  37175 1 0
456
  37176 1 0
457
  39177 1 0
 
465
  49185 1 0
466
  50186 1 0
467
  51187 1 0
468
+ 52188 1 1
469
  55189 1 0
470
  55190 1 0
471
  56191 1 0
 
489
  70209 1 0
490
  70210 1 0
491
  71211 1 0
492
+ 72212 1 1
493
  75213 1 0
494
  75214 1 0
495
  76215 1 0
5zjz/5zjz_input_conf_8.sdf CHANGED
@@ -2,278 +2,278 @@
2
  RDKit 3D
3
 
4
  272276 0 0 0 0 0 0 0 0999 V2000
5
- 4.2813 -6.8213 -3.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 5.2360 -6.1706 -2.6301 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- 4.2928 -8.3225 -3.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 3.1055 -6.2291 -3.4358 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 2.9130 -4.7953 -3.3020 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- 1.6405 -4.5157 -2.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 0.7107 -5.3181 -2.3885 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- 2.9170 -4.0685 -4.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 1.7626 -4.4437 -5.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 1.8431 -3.6133 -6.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 0.7652 -3.9363 -7.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -0.5690 -3.6826 -7.3393 N 0 0 0 0 0 4 0 0 0 0 0 0
17
- 1.6344 -3.2972 -1.8452 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- 0.5948 -2.8562 -0.9111 C 0 0 2 0 0 0 0 0 0 0 0 0
19
- 0.6992 -1.3126 -0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 1.3823 -0.6893 -1.6442 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- 0.6564 -3.6275 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 2.0494 -3.7744 1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 2.0635 -4.9384 2.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 3.4584 -5.2348 2.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 3.3849 -6.3972 3.5313 N 0 0 0 0 0 4 0 0 0 0 0 0
26
- -0.0725 -0.6906 0.1377 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- -0.3007 0.7566 0.0229 C 0 0 2 0 0 0 0 0 0 0 0 0
28
- 0.9941 1.6195 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 2.0570 1.2556 0.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- -1.0836 1.3142 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -2.5255 0.8473 1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -3.2045 1.4257 2.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -4.6371 1.1841 2.6907 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- -5.3224 1.4705 3.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -4.7247 1.9436 4.9193 N 0 0 0 0 0 4 0 0 0 0 0 0
36
- -6.6429 1.2713 3.8661 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 0.7589 2.8990 -0.5102 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- 1.8254 3.8944 -0.6656 C 0 0 2 0 0 0 0 0 0 0 0 0
39
- 2.6977 4.0373 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- 2.2640 4.4623 1.6784 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 1.2343 5.3079 -0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 0.4836 5.5205 -2.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
43
- 1.0987 6.1521 -3.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- -0.8683 5.1582 -2.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- 0.3697 6.4155 -4.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- -1.5854 5.4004 -3.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
47
- -0.9665 6.0387 -4.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- -1.7197 6.2778 -5.6155 O 0 0 0 0 0 0 0 0 0 0 0 0
49
- 4.0012 3.6157 0.4526 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- 5.0699 3.9889 1.3838 C 0 0 2 0 0 0 0 0 0 0 0 0
51
- 4.9030 3.4054 2.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
52
- 5.4467 2.3584 3.1541 O 0 0 0 0 0 0 0 0 0 0 0 0
53
- 5.3282 5.5058 1.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
54
- 5.6344 5.9382 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0
55
- 4.0749 4.1107 3.6424 N 0 0 0 0 0 0 0 0 0 0 0 0
56
- 3.8164 3.7368 5.0253 C 0 0 2 0 0 0 0 0 0 0 0 0
57
- 2.3905 4.2310 5.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
58
- 2.1795 5.3421 5.8355 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- 4.8335 4.3711 5.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
60
- 6.2712 3.8706 5.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
61
- 7.1949 4.4260 6.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- 8.5887 4.0202 6.6610 N 0 0 0 0 0 0 0 0 0 0 0 0
63
- 9.5982 4.2468 7.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- 9.4104 4.8496 8.6933 N 0 0 0 0 0 4 0 0 0 0 0 0
65
- 10.8365 3.8571 7.1905 N 0 0 0 0 0 0 0 0 0 0 0 0
66
- -0.8477 2.3162 5.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
67
- 1.3942 3.3418 5.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
68
- -2.0786 2.2691 4.9755 O 0 0 0 0 0 0 0 0 0 0 0 0
69
- -0.0638 3.6733 4.9924 C 0 0 1 0 0 0 0 0 0 0 0 0
70
- -0.3713 4.4192 3.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
71
- -2.0833 5.2623 1.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
72
- -3.5546 5.4707 1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- -1.7949 4.9643 3.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- -0.5206 4.4580 6.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- -0.0772 1.1713 5.0823 N 0 0 0 0 0 0 0 0 0 0 0 0
76
- -0.5725 -0.1841 4.7590 C 0 0 2 0 0 0 0 0 0 0 0 0
77
- -1.7112 -0.6759 5.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
78
- -1.7483 -0.3619 6.8668 O 0 0 0 0 0 0 0 0 0 0 0 0
79
- 0.6038 -1.1681 4.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
80
- 1.1902 -1.5748 6.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- 0.6392 -2.9084 6.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- 0.5718 -3.8917 5.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
83
- 0.2529 -2.9574 7.7824 N 0 0 0 0 0 0 0 0 0 0 0 0
84
- -2.7057 -1.4737 5.1890 N 0 0 0 0 0 0 0 0 0 0 0 0
85
- -3.0258 -2.0610 3.8608 C 0 0 2 0 0 0 0 0 0 0 0 0
86
- -4.5626 -1.9360 3.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
87
- -5.2999 -1.4596 4.4897 O 0 0 0 0 0 0 0 0 0 0 0 0
88
- -2.5082 -3.5025 3.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- -3.2842 -4.6149 4.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- -3.4547 -4.3817 5.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- -2.5741 -5.9544 4.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- -5.1657 -2.3538 2.4661 N 0 0 0 0 0 0 0 0 0 0 0 0
93
- -4.7366 -2.2177 1.0564 C 0 0 2 0 0 0 0 0 0 0 0 0
94
- -5.7725 -1.2496 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
95
- -6.9889 -1.4268 0.4949 O 0 0 0 0 0 0 0 0 0 0 0 0
96
- -4.6039 -3.5719 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
97
- -5.8804 -4.3474 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- -6.7113 -4.7902 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- -5.4797 -5.5818 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- -3.9963 -0.6466 -2.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
101
- -5.3590 0.0059 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
102
- -3.1589 -1.1929 -1.3100 O 0 0 0 0 0 0 0 0 0 0 0 0
103
- -5.0848 0.3296 -1.4568 C 0 0 1 0 0 0 0 0 0 0 0 0
104
- -4.4755 1.7776 -1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
105
- -3.9607 4.0053 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
106
- -4.3285 4.9527 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- -4.9752 2.8515 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
108
- -6.4078 0.2534 -2.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- -3.9610 -0.7934 -3.4041 N 0 0 0 0 0 0 0 0 0 0 0 0
110
- -3.1212 -1.8061 -4.0826 C 0 0 2 0 0 0 0 0 0 0 0 0
111
- -1.9924 -1.1523 -4.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
112
- -1.2417 -1.8181 -5.6534 O 0 0 0 0 0 0 0 0 0 0 0 0
113
- -4.0146 -2.7035 -4.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
114
- -3.4242 -4.0097 -5.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
115
- -2.7006 -4.8636 -4.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- -3.6882 -4.4363 -6.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
117
- -2.2248 -6.0935 -5.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- -3.2165 -5.6651 -7.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- -2.4726 -6.4910 -6.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- -1.8642 0.2071 -4.7681 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- -0.7234 0.9763 -5.2860 C 0 0 2 0 0 0 0 0 0 0 0 0
122
- -0.0070 1.5669 -4.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
123
- -0.5909 1.8360 -3.0092 O 0 0 0 0 0 0 0 0 0 0 0 0
124
- -1.1706 2.1066 -6.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
125
- -0.3309 2.1788 -7.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
126
- -0.5946 1.5465 -8.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
127
- 0.8767 2.9279 -7.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
128
- 0.3881 1.8856 -9.5561 N 0 0 0 0 0 0 0 0 0 0 0 0
129
- 1.3153 2.6983 -8.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
130
- 1.6317 3.7928 -6.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
131
- 2.4894 3.2651 -9.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
132
- 2.8050 4.3647 -7.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
133
- 3.2309 4.0974 -8.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
134
- 1.3277 1.7943 -4.1954 N 0 0 0 0 0 0 0 0 0 0 0 0
135
- 3.4279 -8.7057 -3.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- 4.2813 -8.7365 -2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- 5.2002 -8.6439 -3.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- 2.2752 -6.8066 -3.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- 3.7469 -4.3852 -2.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- 3.8669 -4.2755 -5.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- 2.8890 -2.9857 -4.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- 1.8047 -5.5112 -5.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- 0.8081 -4.2595 -5.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- 2.8164 -3.7805 -7.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- 1.7960 -2.5478 -6.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- 0.7895 -4.9875 -8.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- 0.8624 -3.2972 -8.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- -1.3100 -3.7346 -8.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- -0.8297 -4.3654 -6.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- -0.6686 -2.7602 -6.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- 2.3612 -2.6161 -2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- -0.3746 -3.0676 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- -0.0285 -3.1889 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- 0.2656 -4.6348 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- 2.3284 -2.8405 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- 2.8084 -3.9692 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- 1.6727 -5.8389 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- 1.3839 -4.7133 2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- 4.1558 -5.5102 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- 3.8683 -4.3994 3.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- 2.7652 -6.2098 4.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- 4.3082 -6.6481 3.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- 3.0234 -7.2392 3.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- -0.8903 -1.2273 0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- -0.8767 0.9024 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- -1.1021 2.4040 1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- -0.5311 1.0804 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- -3.0659 1.1430 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- -2.5471 -0.2344 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- -2.7529 0.9186 3.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- -3.0487 2.5031 2.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- -5.1517 0.7999 1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- -5.2183 2.1149 5.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- -3.7096 2.1245 4.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- -7.1705 0.9052 3.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- -7.1545 1.4159 4.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- 0.0917 2.8939 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- 2.4357 3.5837 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- 2.0341 6.0580 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- 0.5515 5.5571 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- 2.1323 6.4795 -3.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- -1.3764 4.7021 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- 0.8561 6.9170 -5.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- -2.6388 5.1416 -3.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- -1.2700 6.9509 -6.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- 4.3211 3.4574 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- 5.9646 3.5054 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- 6.1800 5.7474 2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- 4.4539 6.0733 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- 5.8448 6.8891 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- 3.4063 4.7560 3.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- 3.8517 2.6442 5.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- 4.5120 4.1575 7.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- 4.8266 5.4655 5.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- 6.3019 2.7751 5.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- 6.6594 4.1746 4.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- 6.8793 4.0466 7.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- 7.1557 5.5192 6.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- 8.8163 3.5448 5.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- 10.1706 5.0080 9.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- 8.4977 5.1735 8.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- 11.0539 3.3987 6.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- 11.6136 4.0226 7.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- 1.6812 2.6754 4.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- 0.3184 5.2653 3.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- -0.1214 3.7377 2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- -1.6963 4.4567 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- -1.5412 6.1705 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- -4.0315 6.1939 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- -1.9164 5.8894 4.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- -2.5477 4.2741 3.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- -0.1582 3.9834 7.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- -0.1643 5.4926 6.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- -1.6153 4.4998 6.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- 0.8327 1.2816 5.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- -0.9891 -0.0965 3.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- 1.3969 -0.6955 4.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- 0.2857 -2.0464 4.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- 1.0409 -0.8013 6.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- 2.2752 -1.7191 5.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- -0.2014 -3.8029 8.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- 0.0088 -2.1121 8.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- -3.4278 -1.6223 5.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- -2.5158 -1.4529 3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- -2.4912 -3.7633 2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- -1.4607 -3.5242 4.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- -4.2886 -4.6946 4.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- -4.1645 -3.5740 6.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- -2.4987 -4.1308 6.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -3.8496 -5.2719 6.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- -2.4560 -6.1734 3.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- -1.5765 -5.9574 4.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- -3.1503 -6.7758 4.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- -6.1782 -2.3124 2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- -3.7580 -1.7466 1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- -3.9695 -4.2248 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- -4.0490 -3.3978 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- -6.5131 -3.7257 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- -7.5245 -5.4602 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- -6.1004 -5.3203 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- -7.1853 -3.9382 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- -6.3643 -6.1374 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- -4.9179 -5.2945 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- -4.8509 -6.2619 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- -6.1947 0.5620 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- -3.3837 1.7094 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- -4.6383 2.1483 -2.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- -3.9197 4.5781 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- -2.9677 3.5840 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- -5.3645 5.3042 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
251
- -5.1492 2.4228 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
252
- -5.9438 3.2462 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
253
- -7.1857 0.8636 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
254
- -6.7811 -0.7750 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
255
- -6.3046 0.6226 -3.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
256
- -4.5815 -0.2538 -3.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
257
- -2.6233 -2.3982 -3.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
258
- -4.9332 -2.9614 -4.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
259
- -4.3296 -2.1050 -5.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
260
- -2.5357 -4.6165 -3.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
261
- -4.2984 -3.8260 -7.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
262
- -1.6947 -6.7594 -4.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
263
- -3.4493 -5.9995 -8.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
264
- -2.1359 -7.4679 -6.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
265
- -2.3203 0.6171 -3.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
266
- -0.0381 0.2827 -5.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
267
- -1.1514 3.0767 -5.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
268
- -2.2133 1.9524 -6.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
269
- -1.4204 0.9188 -8.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
270
- 0.4224 1.6041 -10.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
271
- 1.2938 4.0312 -5.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
272
- 2.8085 3.0834 -10.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
273
- 3.3879 5.0380 -6.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
274
- 4.1417 4.5587 -9.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
275
- 1.8279 1.6689 -5.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
276
- 1.8559 2.1520 -3.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
277
  1 2 2 0
278
  1 3 1 0
279
  4 1 1 0
@@ -412,7 +412,7 @@
412
  3132 1 0
413
  3133 1 0
414
  4134 1 0
415
- 5135 1 1
416
  8136 1 0
417
  8137 1 0
418
  9138 1 0
@@ -425,7 +425,7 @@
425
  12145 1 0
426
  12146 1 0
427
  13147 1 0
428
- 14148 1 6
429
  17149 1 0
430
  17150 1 0
431
  18151 1 0
@@ -438,7 +438,7 @@
438
  21158 1 0
439
  21159 1 0
440
  22160 1 0
441
- 23161 1 6
442
  26162 1 0
443
  26163 1 0
444
  27164 1 0
@@ -465,7 +465,7 @@
465
  49185 1 0
466
  50186 1 0
467
  51187 1 0
468
- 52188 1 6
469
  55189 1 0
470
  55190 1 0
471
  56191 1 0
@@ -489,7 +489,7 @@
489
  70209 1 0
490
  70210 1 0
491
  71211 1 0
492
- 72212 1 6
493
  75213 1 0
494
  75214 1 0
495
  76215 1 0
 
2
  RDKit 3D
3
 
4
  272276 0 0 0 0 0 0 0 0999 V2000
5
+ -3.8237 7.8089 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -3.2585 6.7423 -0.4469 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -5.2980 7.9302 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -3.1294 8.9920 -0.1424 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -1.6888 9.0813 -0.4109 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ -0.8830 8.6897 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 0.1122 9.3155 1.2236 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.3592 10.5175 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -0.4327 10.5678 -2.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 0.0898 11.9979 -2.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 0.8728 12.1872 -3.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -0.0346 12.5928 -4.7457 N 0 0 0 0 0 4 0 0 0 0 0 0
17
+ -1.2784 7.5330 1.5192 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.2054 7.4663 2.9893 C 0 0 2 0 0 0 0 0 0 0 0 0
19
+ -0.6170 6.1566 3.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.5931 5.9456 4.7816 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -2.6339 7.6605 3.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -2.7069 8.4076 4.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -4.1453 8.3779 5.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -4.4547 9.4287 6.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -3.7012 9.1757 7.7536 N 0 0 0 0 0 4 0 0 0 0 0 0
26
+ -0.1151 5.2460 2.6649 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 0.5575 4.0079 3.0948 C 0 0 2 0 0 0 0 0 0 0 0 0
28
+ 1.4051 3.4886 1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 1.3651 4.0193 0.7838 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -0.4736 2.9821 3.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 0.1336 1.8792 4.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -0.7143 1.5043 5.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -2.0276 0.9475 5.3692 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -2.8493 0.3502 6.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -2.5282 0.2345 7.5590 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ -4.0245 -0.1368 5.8547 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.2316 2.4115 2.1544 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 3.0505 1.7801 1.1026 C 0 0 2 0 0 0 0 0 0 0 0 0
39
+ 2.0866 1.1602 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 0.9567 0.7882 0.3846 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 3.9786 0.7061 1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 5.0280 0.2715 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 6.1223 1.1067 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 4.9051 -0.9447 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 7.0595 0.7365 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 5.8525 -1.3158 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 6.9157 -0.4648 -1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 7.8555 -0.7765 -2.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 2.5001 1.2333 -1.2546 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 1.7228 0.6378 -2.3758 C 0 0 2 0 0 0 0 0 0 0 0 0
51
+ 0.2181 1.0144 -2.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -0.4933 0.6110 -3.4316 O 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 1.9784 -0.8505 -2.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 1.7428 -1.6475 -1.4779 O 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -0.2225 1.9834 -1.6390 N 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -1.5967 2.4796 -1.5508 C 0 0 2 0 0 0 0 0 0 0 0 0
57
+ -2.4950 1.5670 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -3.0993 2.0658 0.2704 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -2.2718 2.8933 -2.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -1.4544 3.7672 -3.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -0.6829 4.9277 -3.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 0.5533 4.4524 -2.5559 N 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 1.6708 5.1344 -2.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 1.7433 6.4582 -2.4981 N 0 0 0 0 0 4 0 0 0 0 0 0
65
+ 2.7525 4.4960 -1.8570 N 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -4.8300 -0.1063 -1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -2.5894 0.2405 -1.0640 N 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -5.8242 0.5352 -1.4238 O 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -3.7614 -0.6240 -0.7542 C 0 0 1 0 0 0 0 0 0 0 0 0
70
+ -4.3212 -0.5037 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -2.0272 -0.7296 1.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -1.3349 -1.5440 2.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -3.5014 -1.1328 1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -3.4099 -2.0994 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -4.5664 -0.1580 -3.1353 N 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -4.4777 -1.3881 -3.9482 C 0 0 2 0 0 0 0 0 0 0 0 0
77
+ -3.8443 -1.0406 -5.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -3.9861 0.0539 -5.8603 O 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -5.8850 -1.9859 -4.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -5.9190 -3.2858 -4.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -7.2500 -4.0023 -4.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -8.0767 -3.7680 -3.9406 O 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -7.4473 -4.9952 -5.7245 N 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -3.2741 -2.0865 -6.0169 N 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -1.8813 -2.5386 -5.7782 C 0 0 2 0 0 0 0 0 0 0 0 0
86
+ -1.6140 -2.9428 -4.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -1.3131 -2.1318 -3.4464 O 0 0 0 0 0 0 0 0 0 0 0 0
88
+ -0.8254 -1.5015 -6.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -0.2803 -1.7398 -7.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -1.3320 -1.5214 -8.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ 0.9198 -0.8218 -7.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -1.9221 -4.2352 -3.9416 N 0 0 0 0 0 0 0 0 0 0 0 0
93
+ -0.8431 -5.2548 -3.9359 C 0 0 2 0 0 0 0 0 0 0 0 0
94
+ 0.1211 -4.9111 -2.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
95
+ 0.9417 -3.9936 -2.8246 O 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -0.1210 -5.3932 -5.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
97
+ 0.8152 -6.6099 -5.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ 2.0344 -6.5973 -4.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ 0.0724 -7.9391 -5.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 0.1398 -6.6618 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
101
+ -0.0777 -5.6659 -1.6293 N 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -1.0702 -6.9081 0.5196 O 0 0 0 0 0 0 0 0 0 0 0 0
103
+ 0.6868 -5.4859 -0.3626 C 0 0 1 0 0 0 0 0 0 0 0 0
104
+ 0.2567 -4.1553 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
105
+ 0.8377 -2.1488 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
106
+ -0.1457 -2.1696 2.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ 1.2758 -3.5386 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
108
+ 2.1938 -5.6102 -0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ 1.0344 -7.3402 1.3108 N 0 0 0 0 0 0 0 0 0 0 0 0
110
+ 0.6359 -8.5344 2.0884 C 0 0 2 0 0 0 0 0 0 0 0 0
111
+ 1.4553 -8.5997 3.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
112
+ 1.3297 -9.5198 4.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
113
+ 0.8788 -9.8408 1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
114
+ -0.1275 -10.1328 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
115
+ -1.3947 -10.6299 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ 0.1899 -9.9601 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
117
+ -2.3225 -10.9565 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ -0.7432 -10.2922 -2.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ -1.9988 -10.7829 -1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ 2.3576 -7.5694 3.5752 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ 3.1502 -7.4153 4.8093 C 0 0 2 0 0 0 0 0 0 0 0 0
122
+ 4.2099 -8.5146 5.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
123
+ 4.7472 -8.7539 6.0855 O 0 0 0 0 0 0 0 0 0 0 0 0
124
+ 2.3208 -7.2460 6.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
125
+ 1.4466 -6.0275 6.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
126
+ 0.0879 -5.9957 5.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
127
+ 1.8390 -4.6881 6.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
128
+ -0.3539 -4.7168 6.0340 N 0 0 0 0 0 0 0 0 0 0 0 0
129
+ 0.6929 -3.8941 6.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
130
+ 3.0655 -4.0829 6.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
131
+ 0.7096 -2.5268 6.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
132
+ 3.1057 -2.7147 7.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
133
+ 1.9421 -1.9518 7.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
134
+ 4.6807 -9.1149 3.8655 N 0 0 0 0 0 0 0 0 0 0 0 0
135
+ -5.6489 7.0317 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ -5.5156 8.7912 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ -5.8275 8.0416 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ -3.5682 9.7773 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ -1.4392 8.3469 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ -2.2844 11.0394 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ -0.9265 11.1033 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ -0.9842 10.2206 -3.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ 0.4168 9.8904 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ 0.7694 12.2234 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ -0.7303 12.7214 -2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ 1.3895 11.2754 -3.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ 1.5991 13.0000 -3.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ -0.4466 13.5171 -4.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ -0.8064 11.9370 -4.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ 0.4852 12.6973 -5.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ -2.0037 6.9755 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ -0.5560 8.2769 3.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ -3.2391 8.2327 2.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ -3.1262 6.6802 3.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ -2.3866 9.4447 4.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ -2.0276 7.9629 5.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ -4.3505 7.3758 5.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ -4.8456 8.5279 4.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ -5.5153 9.3977 6.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ -4.1969 10.4398 6.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ -2.6811 9.2376 7.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ -3.9141 8.2538 8.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ -3.9459 9.8701 8.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ -0.0135 5.5298 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ 1.2521 4.2942 3.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ -0.9987 2.5232 2.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ -1.2429 3.5059 4.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ 0.3029 0.9846 3.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ 1.1073 2.2022 4.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ -0.8750 2.3856 6.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ -0.1686 0.7431 6.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ -2.3706 1.0412 4.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ -1.6460 0.5640 7.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ -3.1530 -0.2197 8.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ -4.6663 -0.5808 6.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ -4.3175 -0.1094 4.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ 2.2235 1.9624 3.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ 3.6149 2.5858 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ 3.3992 -0.1625 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ 4.4829 1.0801 2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ 6.2601 2.0430 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ 4.0682 -1.6153 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ 7.9112 1.3793 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ 5.7442 -2.2631 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ 7.7979 -1.7253 -2.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ 3.5025 1.1155 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ 2.1616 1.1544 -3.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ 3.0252 -1.0026 -2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ 1.3568 -1.2222 -3.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ 1.4584 -2.5181 -1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ 0.1298 1.7754 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ -1.4901 3.3935 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ -2.6171 2.0084 -3.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ -3.1918 3.4329 -2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ -0.7556 3.1350 -4.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ -2.1520 4.1771 -4.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ -1.2918 5.4534 -2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ -0.3980 5.6233 -3.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ 0.5748 3.4695 -2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ 0.9522 6.9583 -2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ 2.6088 6.9526 -2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ 2.7340 3.4858 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ 3.6033 4.9829 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ -2.1398 0.0150 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ -4.5612 0.5281 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ -5.3003 -1.0085 0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ -1.5267 -0.8715 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ -1.9542 0.3287 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ -1.8787 -1.6712 3.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ -4.0014 -0.8650 2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ -3.5837 -2.2270 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ -2.7669 -2.5041 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ -2.8247 -2.2509 -1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ -4.3075 -2.7215 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ -5.1883 0.4914 -3.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ -3.8704 -2.1194 -3.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ -6.5459 -1.2554 -4.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ -6.3154 -2.1667 -3.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ -5.1403 -3.9782 -4.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ -5.7551 -3.0689 -6.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ -6.9180 -5.0517 -6.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ -8.3681 -5.4212 -5.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ -3.3538 -1.8387 -6.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ -1.7836 -3.4395 -6.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ -1.2160 -0.4788 -6.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ 0.0366 -1.5584 -5.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ 0.0764 -2.7771 -7.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ -2.1188 -2.2799 -8.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ -1.7962 -0.5321 -8.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ -0.8826 -1.5938 -9.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ 0.6290 0.2335 -7.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ 1.7044 -0.9868 -7.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ 1.3536 -1.0227 -8.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ -2.2566 -4.1824 -2.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ -1.3624 -6.1916 -3.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ -0.8871 -5.4622 -6.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ 0.4555 -4.4801 -5.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ 1.1952 -6.5463 -6.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ 2.5223 -5.6171 -4.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ 1.7731 -6.8613 -3.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ 2.7711 -7.3322 -4.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ -0.3370 -8.0820 -4.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ 0.7480 -8.7780 -5.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ -0.7501 -7.9944 -6.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ -0.9759 -6.1266 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ -0.6802 -4.3049 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ 0.0078 -3.4125 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ 0.4715 -1.5676 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ 1.7267 -1.6320 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ 0.1980 -2.7330 3.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
251
+ 2.2415 -3.4073 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
252
+ 1.4471 -4.2126 2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
253
+ 2.7960 -5.5971 0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
254
+ 2.5717 -4.7995 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
255
+ 2.4133 -6.5517 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
256
+ 2.0185 -7.2982 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
257
+ -0.4146 -8.4314 2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
258
+ 1.8880 -9.8289 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
259
+ 0.8797 -10.7025 1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
260
+ -1.6628 -10.8017 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
261
+ 1.1715 -9.6027 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
262
+ -3.2958 -11.3593 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
263
+ -0.4807 -10.1882 -3.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
264
+ -2.7161 -11.0521 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
265
+ 2.0860 -6.7143 3.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
266
+ 3.7226 -6.4945 4.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
267
+ 1.7037 -8.1336 6.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
268
+ 2.9922 -7.1774 6.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
269
+ -0.6032 -6.7945 5.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
270
+ -1.3187 -4.4280 5.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
271
+ 3.9746 -4.6759 6.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
272
+ -0.1970 -1.9349 6.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
273
+ 4.0542 -2.2603 7.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
274
+ 1.9953 -0.9003 7.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
275
+ 4.0146 -9.2675 3.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
276
+ 5.3066 -9.8940 4.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
277
  1 2 2 0
278
  1 3 1 0
279
  4 1 1 0
 
412
  3132 1 0
413
  3133 1 0
414
  4134 1 0
415
+ 5135 1 6
416
  8136 1 0
417
  8137 1 0
418
  9138 1 0
 
425
  12145 1 0
426
  12146 1 0
427
  13147 1 0
428
+ 14148 1 1
429
  17149 1 0
430
  17150 1 0
431
  18151 1 0
 
438
  21158 1 0
439
  21159 1 0
440
  22160 1 0
441
+ 23161 1 1
442
  26162 1 0
443
  26163 1 0
444
  27164 1 0
 
465
  49185 1 0
466
  50186 1 0
467
  51187 1 0
468
+ 52188 1 1
469
  55189 1 0
470
  55190 1 0
471
  56191 1 0
 
489
  70209 1 0
490
  70210 1 0
491
  71211 1 0
492
+ 72212 1 1
493
  75213 1 0
494
  75214 1 0
495
  76215 1 0
5zjz/5zjz_input_conf_9.sdf CHANGED
@@ -2,278 +2,278 @@
2
  RDKit 3D
3
 
4
  272276 0 0 0 0 0 0 0 0999 V2000
5
- 2.8728 4.3918 4.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 2.4510 3.3201 5.0894 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- 2.7417 5.6892 5.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 3.5622 4.4878 3.4700 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 3.6111 3.4068 2.4846 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- 4.6353 2.2801 2.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 5.4008 1.8145 1.9730 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- 3.7368 3.9357 1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 4.9744 4.7908 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 4.9622 5.2534 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 6.1654 6.1259 -1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 6.0470 6.6166 -2.4592 N 0 0 0 0 0 4 0 0 0 0 0 0
17
- 4.5051 1.7526 4.0777 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- 5.1247 0.4905 4.4810 C 0 0 2 0 0 0 0 0 0 0 0 0
19
- 4.3481 -0.0847 5.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 4.8865 -0.7354 6.5940 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- 6.6278 0.6470 4.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 7.4920 -0.5737 4.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 7.1965 -1.8923 5.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 7.5896 -1.8809 6.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 6.5655 -2.6035 7.4011 N 0 0 0 0 0 4 0 0 0 0 0 0
26
- 2.9679 0.0338 5.6366 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 2.1738 -0.3432 6.8116 C 0 0 2 0 0 0 0 0 0 0 0 0
28
- 2.2261 -1.8736 7.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 2.1953 -2.3502 8.1608 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- 0.7217 0.1571 6.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -0.1919 -0.2962 7.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -1.5438 0.4252 7.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -1.4691 1.7100 8.5555 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- -2.2472 2.7860 8.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -3.2128 2.7929 7.4171 N 0 0 0 0 0 4 0 0 0 0 0 0
36
- -2.0540 3.8884 9.0694 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.1920 -2.6505 5.8952 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- 2.0309 -4.1136 5.9877 C 0 0 2 0 0 0 0 0 0 0 0 0
39
- 2.9335 -4.7978 4.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- 3.7772 -5.6411 5.2625 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 0.5477 -4.4824 5.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 0.1898 -5.8720 6.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
43
- 0.2966 -6.2239 7.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- -0.3051 -6.8207 5.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- -0.0868 -7.4962 8.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- -0.6945 -8.0898 5.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
47
- -0.5862 -8.4168 7.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- -0.9650 -9.6364 7.6476 O 0 0 0 0 0 0 0 0 0 0 0 0
49
- 2.7496 -4.4267 3.6371 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- 3.4099 -5.1576 2.5350 C 0 0 2 0 0 0 0 0 0 0 0 0
51
- 3.6902 -4.1543 1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
52
- 3.4766 -2.9500 1.5353 O 0 0 0 0 0 0 0 0 0 0 0 0
53
- 2.5333 -6.3345 2.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
54
- 2.0511 -7.1204 3.1565 O 0 0 0 0 0 0 0 0 0 0 0 0
55
- 4.2301 -4.6868 0.2232 N 0 0 0 0 0 0 0 0 0 0 0 0
56
- 4.1195 -3.8646 -0.9851 C 0 0 2 0 0 0 0 0 0 0 0 0
57
- 2.6788 -4.0808 -1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
58
- 2.1692 -5.1973 -1.4339 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- 5.1798 -4.1471 -2.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
60
- 5.0258 -5.3822 -2.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
61
- 5.4324 -6.7077 -2.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- 5.4409 -7.7798 -3.3369 N 0 0 0 0 0 0 0 0 0 0 0 0
63
- 6.0535 -8.9709 -3.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- 6.6814 -9.3238 -2.0854 N 0 0 0 0 0 4 0 0 0 0 0 0
65
- 6.0425 -9.8320 -4.2312 N 0 0 0 0 0 0 0 0 0 0 0 0
66
- 0.8229 -3.1567 -3.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
67
- 2.0655 -2.9263 -1.9060 N 0 0 0 0 0 0 0 0 0 0 0 0
68
- 1.9422 -3.4178 -4.4569 O 0 0 0 0 0 0 0 0 0 0 0 0
69
- 0.6840 -2.8306 -2.4655 C 0 0 1 0 0 0 0 0 0 0 0 0
70
- 0.2163 -1.3809 -2.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
71
- 0.4591 1.1199 -2.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
72
- 0.9050 1.5314 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- 0.9413 -0.2770 -2.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- -0.2692 -3.7886 -1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- -0.1984 -3.1320 -4.8788 N 0 0 0 0 0 0 0 0 0 0 0 0
76
- -1.6170 -2.7152 -4.8122 C 0 0 2 0 0 0 0 0 0 0 0 0
77
- -2.4929 -3.7936 -4.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
78
- -2.0994 -4.9622 -4.0716 O 0 0 0 0 0 0 0 0 0 0 0 0
79
- -2.0956 -2.3624 -6.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
80
- -2.1891 -3.5543 -7.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- -3.5321 -4.2531 -7.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- -4.5461 -3.7384 -6.7091 O 0 0 0 0 0 0 0 0 0 0 0 0
83
- -3.5469 -5.4950 -7.7145 N 0 0 0 0 0 0 0 0 0 0 0 0
84
- -3.7224 -3.4905 -3.6584 N 0 0 0 0 0 0 0 0 0 0 0 0
85
- -4.4765 -2.2258 -3.5901 C 0 0 2 0 0 0 0 0 0 0 0 0
86
- -4.3104 -1.5372 -2.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
87
- -3.5682 -1.9896 -1.3323 O 0 0 0 0 0 0 0 0 0 0 0 0
88
- -5.9553 -2.4618 -3.9796 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- -6.6944 -3.6568 -3.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- -6.7692 -3.5734 -1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- -8.1099 -3.7468 -3.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- -4.9957 -0.3855 -1.9160 N 0 0 0 0 0 0 0 0 0 0 0 0
93
- -5.3859 0.6897 -2.8549 C 0 0 2 0 0 0 0 0 0 0 0 0
94
- -4.3551 1.8121 -2.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
95
- -3.2502 1.8044 -3.1007 O 0 0 0 0 0 0 0 0 0 0 0 0
96
- -6.8743 1.0322 -2.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
97
- -7.5477 1.7949 -3.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- -7.6199 0.9638 -5.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- -6.9137 3.1546 -4.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- -3.7139 4.8552 -2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
101
- -4.6464 2.6697 -1.5226 N 0 0 0 0 0 0 0 0 0 0 0 0
102
- -4.7703 5.2662 -2.5795 O 0 0 0 0 0 0 0 0 0 0 0 0
103
- -3.7096 3.7116 -1.0388 C 0 0 1 0 0 0 0 0 0 0 0 0
104
- -2.3048 3.1494 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
105
- -1.2291 0.9676 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
106
- 0.1716 1.5061 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- -2.2914 2.0311 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
108
- -4.2972 4.3394 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- -2.4994 5.4466 -2.3685 N 0 0 0 0 0 0 0 0 0 0 0 0
110
- -2.3903 6.5740 -3.2988 C 0 0 2 0 0 0 0 0 0 0 0 0
111
- -1.6655 6.0723 -4.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
112
- -0.9995 5.0362 -4.5598 O 0 0 0 0 0 0 0 0 0 0 0 0
113
- -1.5800 7.7244 -2.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
114
- -2.2313 8.3165 -1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
115
- -1.6416 8.1670 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- -3.4406 9.0156 -1.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
117
- -2.2508 8.7086 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- -4.0485 9.5538 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- -3.4520 9.4022 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- -1.7996 6.8879 -5.6548 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- -1.0667 6.6544 -6.9020 C 0 0 2 0 0 0 0 0 0 0 0 0
122
- 0.3671 7.2389 -6.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
123
- 0.8702 7.6115 -5.7179 O 0 0 0 0 0 0 0 0 0 0 0 0
124
- -1.8604 7.1848 -8.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
125
- -2.1966 8.6462 -8.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
126
- -1.3995 9.7029 -8.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
127
- -3.4120 9.2163 -7.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
128
- -2.0754 10.8728 -8.1832 N 0 0 0 0 0 0 0 0 0 0 0 0
129
- -3.2966 10.6022 -7.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
130
- -4.6013 8.6755 -6.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
131
- -4.3065 11.4765 -7.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
132
- -5.6213 9.5338 -6.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
133
- -5.4739 10.9146 -6.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
134
- 1.1487 7.2175 -7.9073 N 0 0 0 0 0 0 0 0 0 0 0 0
135
- 3.5167 5.7441 6.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- 2.8381 6.5487 4.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- 1.7511 5.7344 5.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- 4.0082 5.3681 3.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- 2.6366 2.8991 2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- 2.8436 4.5307 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- 3.7185 3.0840 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- 4.9954 5.6738 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- 5.8899 4.2232 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- 4.9518 4.3770 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- 4.0380 5.8119 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- 7.1030 5.5652 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- 6.2224 7.0106 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- 5.2261 7.2271 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- 5.9611 5.8495 -3.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- 6.8721 7.1693 -2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- 3.9386 2.2699 4.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- 4.9875 -0.2141 3.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- 6.7845 0.9040 5.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- 7.0282 1.4924 4.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- 7.3829 -0.7482 3.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- 8.5468 -0.3148 4.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- 7.7732 -2.6870 4.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- 6.1480 -2.1685 4.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- 8.5413 -2.3916 6.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- 7.6462 -0.8750 7.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- 6.4308 -3.5780 7.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- 6.7828 -2.5991 8.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- 5.6574 -2.1068 7.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- 2.6141 0.7911 5.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- 2.6491 0.1264 7.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- 0.7364 1.2549 6.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- 0.2948 -0.1926 5.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- 0.3115 -0.1505 8.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- -0.3819 -1.3693 7.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- -2.2823 -0.1877 8.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- -1.8849 0.5851 6.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- -0.8021 1.7865 9.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- -3.7868 3.6125 7.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- -3.4592 1.9649 6.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- -1.3746 3.9326 9.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- -2.6214 4.7173 8.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- 2.2560 -2.2060 4.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- 2.3999 -4.4248 6.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- -0.0663 -3.7840 6.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- 0.2229 -4.3406 4.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- 0.6599 -5.5113 8.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- -0.3994 -6.5820 4.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- -0.0089 -7.7677 9.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- -1.0758 -8.8070 5.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- -1.4050 -10.1324 6.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- 1.9460 -3.8705 3.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- 4.3733 -5.5321 2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- 3.0948 -6.9991 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- 1.6605 -5.9694 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- 2.7635 -7.2258 3.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- 4.0195 -5.6645 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- 4.2380 -2.8160 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- 6.1729 -4.1604 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- 5.1747 -3.2833 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- 4.0087 -5.4569 -3.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- 5.6738 -5.2276 -3.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- 4.7282 -6.9957 -1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- 6.4405 -6.6148 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- 4.9746 -7.6003 -4.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- 6.6907 -8.7218 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- 7.1540 -10.2178 -2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- 5.6123 -9.6089 -5.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- 6.4667 -10.7497 -4.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- 2.7025 -2.2624 -2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- 0.3506 -1.1977 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- -0.8597 -1.2877 -2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- 0.8679 1.8524 -3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- -0.6271 1.1801 -2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- 1.9229 1.9046 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- 2.0267 -0.3401 -2.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- 0.7509 -0.4098 -4.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- -0.0759 -3.8072 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- -1.3137 -3.4914 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- -0.1831 -4.8121 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- 0.1283 -3.4439 -5.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- -1.6594 -1.8145 -4.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- -3.0530 -1.8372 -6.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- -1.3811 -1.6457 -6.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- -2.0753 -3.1758 -8.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- -1.3884 -4.2815 -7.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- -4.4290 -5.9984 -7.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- -2.7490 -5.9151 -8.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- -4.1267 -4.2804 -3.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- -4.0329 -1.5332 -4.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- -6.5401 -1.5617 -3.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- -5.9944 -2.5980 -5.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- -6.1816 -4.5867 -3.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- -7.2393 -2.6405 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- -5.7777 -3.6380 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -7.3554 -4.4058 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- -8.6999 -2.8550 -3.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- -8.6400 -4.6183 -3.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- -8.0814 -3.8471 -5.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- -4.7873 -0.0716 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- -5.1966 0.3517 -3.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- -7.4384 0.0984 -2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- -7.0457 1.5857 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- -8.5826 1.9898 -3.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- -8.1796 1.4983 -5.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- -6.6261 0.7464 -5.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- -8.1342 0.0144 -4.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- -6.8947 3.7652 -3.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- -7.4958 3.7024 -4.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- -5.8936 3.0644 -4.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- -5.6251 2.9209 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- -1.6640 3.9627 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- -1.8228 2.8067 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- -1.5303 0.4050 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- -1.2314 0.2441 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- 0.6294 1.8624 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
251
- -2.1250 2.4762 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
252
- -3.2613 1.5223 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
253
- -4.4864 3.5867 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
254
- -5.2564 4.8362 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
255
- -3.6224 5.0975 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
256
- -1.7096 4.8138 -2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
257
- -3.3902 6.9161 -3.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
258
- -0.5708 7.3716 -2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
259
- -1.4336 8.5299 -3.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
260
- -0.7038 7.6294 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
261
- -3.9235 9.1445 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
262
- -1.7887 8.5953 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
263
- -4.9876 10.0920 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
264
- -3.9264 9.8339 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
265
- -2.1315 7.8359 -5.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
266
- -0.9436 5.5698 -7.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
267
- -2.7949 6.6122 -8.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
268
- -1.3177 6.9954 -9.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
269
- -0.4135 9.7340 -8.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
270
- -1.7301 11.8000 -8.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
271
- -4.7413 7.6003 -6.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
272
- -4.2070 12.5516 -7.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
273
- -6.5476 9.1209 -6.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
274
- -6.2819 11.5686 -6.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
275
- 2.0555 7.6583 -7.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
276
- 0.7529 7.1866 -8.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
277
  1 2 2 0
278
  1 3 1 0
279
  4 1 1 0
@@ -339,7 +339,7 @@
339
  62 64 2 0
340
  62 65 1 0
341
  71 62 1 0
342
- 65 63 1 1
343
  65 66 1 0
344
  65 70 1 0
345
  66 69 1 0
@@ -376,7 +376,7 @@
376
  96105 1 0
377
  97 99 1 0
378
  99100 1 0
379
- 99104 1 1
380
  100103 1 0
381
  102101 1 0
382
  101103 1 0
@@ -465,7 +465,7 @@
465
  49185 1 0
466
  50186 1 0
467
  51187 1 0
468
- 52188 1 1
469
  55189 1 0
470
  55190 1 0
471
  56191 1 0
@@ -508,7 +508,7 @@
508
  87228 1 0
509
  87229 1 0
510
  88230 1 0
511
- 89231 1 6
512
  92232 1 0
513
  92233 1 0
514
  93234 1 0
@@ -530,7 +530,7 @@
530
  104250 1 0
531
  104251 1 0
532
  105252 1 0
533
- 106253 1 6
534
  109254 1 0
535
  109255 1 0
536
  111256 1 0
@@ -539,7 +539,7 @@
539
  114259 1 0
540
  115260 1 0
541
  116261 1 0
542
- 117262 1 6
543
  120263 1 0
544
  120264 1 0
545
  122265 1 0
 
2
  RDKit 3D
3
 
4
  272276 0 0 0 0 0 0 0 0999 V2000
5
+ 7.3821 -5.9732 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 7.5909 -7.1476 -1.1030 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 8.3998 -4.8849 -0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 6.2305 -5.5470 -0.1853 N 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 5.0627 -6.3991 0.0986 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ 3.8155 -5.4717 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 3.9283 -4.2460 -0.0519 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 5.2001 -7.0556 1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 5.1516 -8.5975 1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 6.2057 -9.3250 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 7.6469 -9.1146 1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 8.5555 -9.3127 -0.0311 N 0 0 0 0 0 4 0 0 0 0 0 0
17
+ 2.5883 -6.1037 0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 1.3570 -5.3222 0.1078 C 0 0 2 0 0 0 0 0 0 0 0 0
19
+ 0.8871 -5.2643 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 1.2965 -6.0598 2.4217 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 0.2286 -5.8894 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -0.0951 -7.3731 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -1.4650 -7.7778 -1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -2.5894 -7.5306 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -3.9081 -7.6347 -0.7604 N 0 0 0 0 0 4 0 0 0 0 0 0
26
+ -0.0983 -4.3333 1.8353 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -1.0001 -4.5000 2.9761 C 0 0 2 0 0 0 0 0 0 0 0 0
28
+ -2.4401 -4.6561 2.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -3.1593 -5.5898 2.8135 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -0.9330 -3.3347 3.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 0.2129 -3.4520 4.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 0.0548 -2.4083 6.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 1.1845 -2.4230 7.0309 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 1.2840 -1.5991 8.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 0.3360 -0.7024 8.3865 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ 2.3576 -1.6697 8.8840 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -2.9113 -3.6556 1.6153 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -4.3292 -3.6273 1.1989 C 0 0 2 0 0 0 0 0 0 0 0 0
39
+ -4.4244 -3.9333 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -4.4745 -5.1073 -0.7165 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -5.0450 -2.3586 1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -6.5471 -2.4074 1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -7.2157 -1.4948 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -7.3010 -3.3554 2.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -8.6054 -1.5356 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -8.6908 -3.4068 2.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -9.3261 -2.4964 1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -10.6838 -2.5882 1.1772 O 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -4.2935 -2.8870 -1.1919 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -4.6218 -3.0131 -2.6226 C 0 0 2 0 0 0 0 0 0 0 0 0
51
+ -3.4159 -2.7802 -3.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -3.3420 -3.2820 -4.6664 O 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -5.7265 -2.0229 -3.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -6.9509 -2.3639 -2.3812 O 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -2.5224 -1.8341 -3.1178 N 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -1.4440 -1.3279 -3.9725 C 0 0 2 0 0 0 0 0 0 0 0 0
57
+ -0.3604 -0.7860 -2.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -0.2117 -1.3026 -1.8823 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -2.0353 -0.3242 -4.9848 C 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -1.3032 -0.2668 -6.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -1.6122 -1.4580 -7.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -1.0612 -1.2346 -8.5884 N 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -1.2433 -2.0569 -9.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -1.9125 -3.2077 -9.5166 N 0 0 0 0 0 4 0 0 0 0 0 0
65
+ -0.7363 -1.7261 -10.8281 N 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 0.0497 2.3050 -2.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 0.4604 0.2176 -3.4786 N 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -1.1417 2.0193 -2.5858 O 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 1.1547 1.2136 -2.6113 C 0 0 1 0 0 0 0 0 0 0 0 0
70
+ 2.4112 1.7328 -3.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 4.2864 -0.0452 -2.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 5.6008 0.6442 -2.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 3.3676 0.6558 -3.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 1.4986 0.6904 -1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 0.2446 3.5190 -1.8339 N 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 1.3964 4.4005 -1.6086 C 0 0 2 0 0 0 0 0 0 0 0 0
77
+ 1.1093 5.1129 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 0.1852 4.7383 0.4720 O 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 1.6221 5.3364 -2.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 0.3700 5.9992 -3.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -0.3250 5.1555 -4.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 0.0527 4.0582 -4.8349 O 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -1.4588 5.7319 -4.9475 N 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 1.9075 6.1070 0.2269 N 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 3.3321 6.3964 -0.0603 C 0 0 2 0 0 0 0 0 0 0 0 0
86
+ 4.2746 5.7835 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 5.4131 5.4277 0.7441 O 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 3.5096 7.9175 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 4.8216 8.3839 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 4.8864 8.0116 -2.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ 4.9629 9.9013 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ 3.7331 5.6543 2.2826 N 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 4.5677 5.2423 3.4167 C 0 0 2 0 0 0 0 0 0 0 0 0
94
+ 5.3331 3.8909 3.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
95
+ 6.4151 3.8156 3.9992 O 0 0 0 0 0 0 0 0 0 0 0 0
96
+ 3.7148 5.2451 4.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
97
+ 3.3528 6.6466 5.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ 4.5863 7.4463 5.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ 2.4047 6.5045 6.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 2.6796 1.7732 3.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
101
+ 4.8900 2.6887 2.9434 N 0 0 0 0 0 0 0 0 0 0 0 0
102
+ 3.0327 1.7287 4.8089 O 0 0 0 0 0 0 0 0 0 0 0 0
103
+ 3.6414 2.1012 2.4370 C 0 0 1 0 0 0 0 0 0 0 0 0
104
+ 3.9766 0.7306 1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
105
+ 5.1428 1.6617 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
106
+ 5.9900 1.2980 -1.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ 5.1552 0.6456 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
108
+ 2.8837 3.0057 1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ 1.3787 1.4708 3.2654 N 0 0 0 0 0 0 0 0 0 0 0 0
110
+ 0.2862 1.3540 4.2370 C 0 0 2 0 0 0 0 0 0 0 0 0
111
+ -0.9033 0.7242 3.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
112
+ -1.6034 -0.1541 3.9744 O 0 0 0 0 0 0 0 0 0 0 0 0
113
+ -0.0908 2.7175 4.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
114
+ -0.8782 2.5925 6.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
115
+ -0.2264 2.6933 7.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ -2.2623 2.3857 6.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
117
+ -0.9523 2.6134 8.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ -2.9842 2.2923 7.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ -2.3323 2.4127 8.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ -1.1479 1.2543 2.2166 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ -2.3834 0.8847 1.4805 C 0 0 2 0 0 0 0 0 0 0 0 0
122
+ -2.1368 -0.2853 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
123
+ -2.9049 -0.6181 -0.4131 O 0 0 0 0 0 0 0 0 0 0 0 0
124
+ -2.9282 2.0986 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
125
+ -4.4077 2.0873 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
126
+ -5.3752 2.0778 1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
127
+ -5.0947 2.2168 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
128
+ -6.6050 2.1817 0.8807 N 0 0 0 0 0 0 0 0 0 0 0 0
129
+ -6.4626 2.2913 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
130
+ -4.6830 2.3376 -2.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
131
+ -7.4322 2.4781 -1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
132
+ -5.6398 2.5471 -3.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
133
+ -6.9930 2.6128 -2.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
134
+ -1.0354 -1.0745 0.7248 N 0 0 0 0 0 0 0 0 0 0 0 0
135
+ 9.3036 -5.3108 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ 8.6663 -4.4450 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ 8.0004 -4.1186 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ 6.0592 -4.5430 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ 4.9802 -7.1327 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ 6.1192 -6.7286 1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ 4.3833 -6.7114 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ 5.2450 -8.9313 2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ 4.1588 -8.9192 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ 6.0804 -9.0540 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ 5.9925 -10.4030 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ 7.9341 -9.8423 1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ 7.8376 -8.1060 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ 8.3103 -8.6041 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ 8.4749 -10.2384 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ 9.5495 -9.1550 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ 2.5610 -7.0157 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ 1.5567 -4.2935 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ 0.5103 -5.7715 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ -0.6768 -5.2933 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ 0.6809 -7.9814 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ -0.0657 -7.6204 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ -1.6467 -7.2419 -2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ -1.4482 -8.8470 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ -2.5309 -6.5283 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ -2.5734 -8.2665 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ -4.5504 -8.2523 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ -4.3553 -6.6913 -0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ -3.8768 -7.9447 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ -0.3916 -3.7111 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ -0.7646 -5.4394 3.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ -1.8759 -3.2715 4.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ -0.8235 -2.3938 3.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ 1.1774 -3.3170 4.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ 0.2303 -4.4518 5.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ 0.0008 -1.4113 5.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ -0.8598 -2.6198 6.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ 1.9346 -3.0924 6.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ 0.4209 -0.0823 9.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ -0.4937 -0.5818 7.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ 3.1492 -2.2669 8.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ 2.4416 -1.0933 9.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ -2.3536 -2.8233 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ -4.8281 -4.4803 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ -4.8166 -2.2053 2.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ -4.6542 -1.4691 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ -6.6596 -0.7463 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ -6.8240 -4.0618 2.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ -9.0995 -0.8277 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ -9.2717 -4.1492 2.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ -11.0197 -1.8505 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ -4.1909 -1.9366 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ -4.9768 -4.0361 -2.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ -5.8911 -2.0260 -4.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ -5.4659 -0.9987 -2.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ -7.5534 -2.7511 -3.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ -2.6600 -1.3870 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ -0.9997 -2.1896 -4.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ -2.0538 0.6804 -4.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ -3.0870 -0.5615 -5.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ -1.6145 0.6485 -6.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ -0.2186 -0.1845 -6.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ -1.1601 -2.3678 -6.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ -2.6953 -1.5847 -7.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ -0.5573 -0.3714 -8.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ -2.3143 -3.5008 -8.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ -2.0534 -3.8209 -10.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ -0.2210 -0.8703 -10.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ -0.8640 -2.3270 -11.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ 0.1233 0.6800 -4.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ 2.9960 2.4207 -2.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ 2.0580 2.3191 -4.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ 3.7858 -0.2627 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ 4.5393 -1.0269 -3.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ 6.3419 0.5239 -3.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ 3.9914 1.1290 -4.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ 2.7863 -0.1061 -4.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ 0.6201 0.6826 -0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ 2.2177 1.3425 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ 1.9053 -0.3252 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ -0.6544 3.9797 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ 2.2847 3.7892 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ 2.2937 6.1546 -2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ 2.1425 4.7833 -3.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ -0.3414 6.2770 -2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ 0.6818 6.9259 -3.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ -1.9181 5.2696 -5.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ -1.6355 6.7222 -4.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ 1.5460 6.4745 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ 3.5948 5.8893 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ 3.4462 8.3360 0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ 2.6668 8.3501 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ 5.6722 7.9203 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ 4.0365 8.4323 -2.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ 4.8811 6.9314 -2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ 5.8052 8.3998 -2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ 4.1326 10.4276 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ 5.8957 10.2534 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ 4.9700 10.1913 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ 3.0440 6.3579 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ 5.3604 5.9956 3.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ 4.2317 4.6915 5.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ 2.7837 4.6986 4.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ 2.8192 7.2175 4.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ 5.1893 7.7328 4.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ 4.3006 8.3712 6.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ 5.2181 6.8648 6.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ 2.8771 5.9427 7.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ 1.4874 5.9804 6.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ 2.1174 7.4890 6.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ 5.5512 2.0014 3.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ 3.0778 0.3412 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ 4.1862 -0.0024 2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ 4.1287 1.8255 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ 5.4944 2.6289 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ 7.0165 1.6766 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
251
+ 5.1535 -0.3716 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
252
+ 6.1014 0.7383 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
253
+ 2.1130 2.4750 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
254
+ 2.3436 3.7814 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
255
+ 3.5395 3.4482 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
256
+ 1.1167 1.5006 2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
257
+ 0.6251 0.6570 5.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
258
+ -0.6664 3.3199 4.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
259
+ 0.8083 3.3095 5.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
260
+ 0.8479 2.8753 7.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
261
+ -2.8021 2.3258 5.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
262
+ -0.4535 2.7527 9.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
263
+ -4.0655 2.1604 7.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
264
+ -2.9056 2.3807 9.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
265
+ -0.8596 2.2232 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
266
+ -3.1211 0.5269 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
267
+ -2.4011 2.1966 -0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
268
+ -2.7095 3.0131 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
269
+ -5.3066 2.0304 2.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
270
+ -7.4876 2.2372 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
271
+ -3.6287 2.2957 -2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
272
+ -8.4896 2.5577 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
273
+ -5.3183 2.6786 -4.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
274
+ -7.7224 2.7865 -3.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
275
+ -0.3140 -0.6433 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
276
+ -0.6832 -1.4576 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
277
  1 2 2 0
278
  1 3 1 0
279
  4 1 1 0
 
339
  62 64 2 0
340
  62 65 1 0
341
  71 62 1 0
342
+ 65 63 1 6
343
  65 66 1 0
344
  65 70 1 0
345
  66 69 1 0
 
376
  96105 1 0
377
  97 99 1 0
378
  99100 1 0
379
+ 99104 1 6
380
  100103 1 0
381
  102101 1 0
382
  101103 1 0
 
465
  49185 1 0
466
  50186 1 0
467
  51187 1 0
468
+ 52188 1 6
469
  55189 1 0
470
  55190 1 0
471
  56191 1 0
 
508
  87228 1 0
509
  87229 1 0
510
  88230 1 0
511
+ 89231 1 1
512
  92232 1 0
513
  92233 1 0
514
  93234 1 0
 
530
  104250 1 0
531
  104251 1 0
532
  105252 1 0
533
+ 106253 1 1
534
  109254 1 0
535
  109255 1 0
536
  111256 1 0
 
539
  114259 1 0
540
  115260 1 0
541
  116261 1 0
542
+ 117262 1 1
543
  120263 1 0
544
  120264 1 0
545
  122265 1 0
5zk5/5zk5_input_conf_0.sdf CHANGED
@@ -2,252 +2,252 @@
2
  RDKit 3D
3
 
4
  246247 0 0 0 0 0 0 0 0999 V2000
5
- -1.1276 0.5795 4.3688 N 0 0 0 0 0 4 0 0 0 0 0 0
6
- -0.1216 0.1458 3.3678 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -0.7926 -0.7376 2.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -1.8652 -1.2912 2.5435 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- 0.9954 -0.5938 4.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -0.1311 -0.8063 1.1009 N 0 0 0 0 0 0 0 0 0 0 0 0
11
- -0.6785 -1.5748 -0.0252 C 0 0 2 0 0 0 0 0 0 0 0 0
12
- -0.0742 -3.0005 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -0.1300 -3.6501 1.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
14
- -0.4401 -0.7781 -1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -1.3100 -1.2018 -2.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -2.8128 -0.9459 -2.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -3.0818 0.4057 -1.8648 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- -4.1739 1.0756 -2.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -4.3730 2.2166 -1.6152 N 0 0 0 0 0 4 0 0 0 0 0 0
20
- -4.9350 0.6930 -3.2691 N 0 0 0 0 0 0 0 0 0 0 0 0
21
- 0.5585 -3.4971 -1.0601 N 0 0 0 0 0 0 0 0 0 0 0 0
22
- 1.4138 -4.6797 -0.9240 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- 2.7671 -4.2100 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 2.9562 -3.0565 0.0618 O 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1.5114 -5.4869 -2.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 2.2477 -4.8344 -3.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 1.5898 -3.9382 -4.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 3.5859 -5.1680 -3.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 2.2591 -3.3851 -5.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 4.2530 -4.6175 -4.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 3.5831 -3.7322 -5.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 4.2687 -3.2193 -6.6217 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- 3.7381 -5.1792 -0.2246 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- 4.7383 -5.0843 0.8458 C 0 0 1 0 0 0 0 0 0 0 0 0
35
- 5.7636 -3.9479 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- 6.4945 -3.6615 1.6830 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- 5.5279 -6.4030 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
38
- 4.6273 -7.4985 0.6611 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- 5.8944 -3.3770 -0.5123 N 0 0 0 0 0 0 0 0 0 0 0 0
40
- 7.1163 -2.6591 -0.8763 C 0 0 1 0 0 0 0 0 0 0 0 0
41
- 6.8268 -1.5241 -1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 7.6470 -1.1338 -2.7060 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 8.1597 -3.6720 -1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- 9.5958 -3.1362 -1.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- 10.6234 -4.2513 -1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- 10.8152 -4.9861 -0.3406 N 0 0 0 0 0 0 0 0 0 0 0 0
47
- 10.3867 -6.2538 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- 9.6194 -6.9054 -0.9590 N 0 0 0 0 0 4 0 0 0 0 0 0
49
- 10.8361 -6.7643 0.9998 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- 5.6310 -0.8538 -1.6723 N 0 0 0 0 0 0 0 0 0 0 0 0
51
- 5.4628 0.5134 -2.1518 C 0 0 1 0 0 0 0 0 0 0 0 0
52
- 4.2537 1.2220 -1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
53
- 3.2742 0.6342 -1.0275 O 0 0 0 0 0 0 0 0 0 0 0 0
54
- 5.4216 0.6768 -3.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
55
- 4.5434 -0.3433 -4.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
56
- 4.3902 -0.0728 -5.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
57
- 5.2332 0.8480 -6.3739 O 0 0 0 0 0 1 0 0 0 0 0 0
58
- 3.5937 -0.6359 -6.6183 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- 4.3805 2.5979 -1.4466 N 0 0 0 0 0 0 0 0 0 0 0 0
60
- 3.4298 3.4797 -0.7717 C 0 0 1 0 0 0 0 0 0 0 0 0
61
- 2.3859 3.9629 -1.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- 2.3875 5.0889 -2.2901 O 0 0 0 0 0 0 0 0 0 0 0 0
63
- 4.1948 4.6422 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- 3.2999 5.5493 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
65
- 4.1085 6.5549 1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
66
- 5.3231 6.5066 1.6556 O 0 0 0 0 0 0 0 0 0 0 0 0
67
- 3.3630 7.5257 2.1094 N 0 0 0 0 0 0 0 0 0 0 0 0
68
- 1.4397 3.0124 -2.1353 N 0 0 0 0 0 0 0 0 0 0 0 0
69
- 0.1493 3.4628 -2.6448 C 0 0 1 0 0 0 0 0 0 0 0 0
70
- -0.7067 3.8640 -1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
71
- -0.3608 3.6663 -0.2417 O 0 0 0 0 0 0 0 0 0 0 0 0
72
- -0.5570 2.4065 -3.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- -0.0387 2.2069 -4.9281 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- 1.3856 1.6670 -4.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- -0.1699 3.4673 -5.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
76
- -1.9059 4.4974 -1.7104 N 0 0 0 0 0 0 0 0 0 0 0 0
77
- -2.2379 5.7280 -0.9587 C 0 0 1 0 0 0 0 0 0 0 0 0
78
- -2.5074 5.5335 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
79
- -2.3806 6.4743 1.3287 O 0 0 0 0 0 0 0 0 0 0 0 0
80
- -3.4567 6.3837 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- -3.7517 7.8728 -1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- -2.5012 8.7458 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
83
- -4.6602 8.0959 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
84
- -3.7463 2.5151 2.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
85
- -3.0162 4.3064 0.9290 N 0 0 0 0 0 0 0 0 0 0 0 0
86
- -3.0682 1.7327 3.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
87
- -3.3933 4.0318 2.3334 C 0 0 1 0 0 0 0 0 0 0 0 0
88
- -4.6452 4.8836 2.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- -6.4930 5.4618 4.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- -7.6638 5.1456 3.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- -5.2436 4.6146 4.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- -2.2197 4.3063 3.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
93
- -4.8650 2.1066 1.7693 N 0 0 0 0 0 0 0 0 0 0 0 0
94
- -5.5659 0.8717 2.1094 C 0 0 1 0 0 0 0 0 0 0 0 0
95
- -4.9420 -0.4271 1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
96
- -3.9914 -0.4201 0.7646 O 0 0 0 0 0 0 0 0 0 0 0 0
97
- -7.0785 1.0000 1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- -7.4712 1.2398 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- -7.4861 0.1869 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- -7.8912 2.5106 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
101
- -7.9230 0.3973 -1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
102
- -8.3287 2.7185 -1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
103
- -8.3460 1.6610 -2.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
104
- -5.5527 -1.5640 2.0402 N 0 0 0 0 0 0 0 0 0 0 0 0
105
- -5.2602 -2.9837 1.7771 C 0 0 1 0 0 0 0 0 0 0 0 0
106
- -4.7000 -3.6395 3.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- -5.0044 -4.7850 3.3831 O 0 0 0 0 0 0 0 0 0 0 0 0
108
- -4.3702 -3.2782 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- -4.3276 -4.7583 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
110
- -5.6616 -5.2657 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
111
- -6.6029 -4.5451 -0.6231 O 0 0 0 0 0 0 0 0 0 0 0 0
112
- -5.7413 -6.6224 -0.4493 N 0 0 0 0 0 0 0 0 0 0 0 0
113
- -3.7738 -2.9005 3.7610 N 0 0 0 0 0 0 0 0 0 0 0 0
114
- -3.0535 -3.4990 4.8820 C 0 0 2 0 0 0 0 0 0 0 0 0
115
- -2.6597 -2.4082 5.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- -2.4525 -1.2287 5.5764 O 0 0 0 0 0 0 0 0 0 0 0 0
117
- -1.8027 -4.2354 4.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- -1.2561 -5.1884 5.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- 0.2245 -5.5068 5.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- 1.0955 -4.3432 5.3383 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- 1.2286 -3.5464 6.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
122
- 0.2727 -3.1979 7.2067 N 0 0 0 0 0 4 0 0 0 0 0 0
123
- 2.4864 -3.0972 6.5863 N 0 0 0 0 0 0 0 0 0 0 0 0
124
- -0.7965 1.1957 5.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
125
- -1.5836 -0.2443 4.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
126
- -1.9334 1.0305 3.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
127
- 0.2473 1.0625 2.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
128
- 0.6285 -1.5291 4.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
129
- 1.7991 -0.8490 3.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
130
- 1.4243 0.0126 4.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
131
- 0.8681 -0.6288 1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
132
- -1.7509 -1.6830 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
133
- -0.6261 0.2848 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
134
- 0.6182 -0.8188 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
135
- -0.9537 -0.6593 -3.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- -1.1621 -2.2632 -2.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- -3.2595 -1.6739 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- -3.2675 -1.1209 -3.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- -3.1218 0.3839 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- -5.1437 2.7678 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- -3.5261 2.7737 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- -5.7118 1.3415 -3.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- 0.9139 -2.8201 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- 0.9615 -5.3352 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- 1.9840 -6.4567 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- 0.4981 -5.7392 -2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- 0.5415 -3.6932 -4.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- 4.1147 -5.8828 -3.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- 1.7343 -2.7078 -5.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- 5.2830 -4.8890 -4.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- 3.7707 -2.4454 -6.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- 3.4270 -6.1420 -0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- 4.1773 -4.9506 1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- 6.2969 -6.4358 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- 6.0147 -6.5377 1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- 5.1656 -8.3108 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- 5.3113 -3.7441 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- 7.4953 -2.1677 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- 7.8954 -4.0277 -2.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- 8.1224 -4.5488 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- 9.8081 -2.6014 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- 9.7105 -2.4166 -2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- 10.3407 -4.9052 -2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- 11.5828 -3.7976 -1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- 11.7174 -4.8033 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- 9.4876 -7.8529 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- 10.8662 -6.0722 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- 10.3496 -7.5922 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- 5.0472 -1.1687 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- 6.3496 1.0575 -1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- 6.4407 0.5966 -4.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- 5.0856 1.6907 -3.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- 4.9745 -1.3450 -4.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- 3.5415 -0.3469 -3.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- 5.0518 0.8768 -7.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- 5.1123 3.0405 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- 2.9067 2.9098 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- 4.7033 5.2426 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- 4.9886 4.2219 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- 2.7225 4.9531 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- 2.5931 6.0937 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- 3.8742 8.2593 2.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- 2.4167 7.7336 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- 1.4838 2.1254 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- 0.2918 4.3842 -3.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- -1.6273 2.6413 -3.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- -0.5016 1.4510 -2.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- -0.6861 1.4430 -5.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- 1.6152 1.3099 -5.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- 2.1278 2.4285 -4.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- 1.5033 0.8191 -4.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- 0.5210 4.2527 -5.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- 0.0499 3.2419 -6.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- -1.1881 3.8683 -5.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- -2.0166 4.6333 -2.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- -1.3454 6.3621 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- -4.3579 5.7848 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- -3.2973 6.3265 -2.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- -4.3221 8.2385 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- -1.9299 8.5466 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- -1.8417 8.5784 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- -2.7696 9.8082 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- -5.4818 7.3719 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- -4.1268 8.0342 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- -5.1079 9.0968 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- -2.6637 3.5308 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- -4.4001 5.9500 2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- -5.4120 4.7186 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- -6.2443 6.5282 4.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- -6.8086 5.2834 5.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- -7.9097 4.0787 3.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- -7.4493 5.4246 2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- -8.5503 5.7079 3.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- -4.5010 4.8472 4.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- -5.5040 3.5555 4.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- -2.4105 3.8937 4.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- -2.0248 5.3727 3.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- -1.2969 3.8431 2.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- -5.0307 2.5048 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- -5.4653 0.7675 3.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- -7.6204 0.1127 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- -7.4723 1.8250 2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- -7.1840 -0.8199 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- -7.9157 3.3448 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- -7.9303 -0.4330 -2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- -8.6800 3.7002 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- -8.7021 1.8123 -3.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- -6.2682 -1.4390 2.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- -6.2540 -3.4197 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -4.7216 -2.6969 -0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- -3.3465 -2.9667 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- -3.9911 -5.3762 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- -3.6033 -4.8877 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- -6.6515 -6.9996 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- -5.0920 -7.2359 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- -3.2963 -2.1518 3.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- -3.7371 -4.1799 5.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- -2.5199 -2.7501 6.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- -1.0451 -3.4995 4.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- -2.0267 -4.8192 3.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- -1.8245 -6.1267 5.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- -1.4312 -4.8021 6.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- 0.5411 -6.2316 6.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- 0.3621 -5.9874 4.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- 1.9330 -4.4561 4.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- 0.6401 -2.5748 7.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- 2.6890 -2.7057 7.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- 3.2163 -3.7557 6.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
251
  2 1 1 0
252
  3 2 1 0
253
  2 5 1 0
@@ -389,7 +389,7 @@
389
  16138 1 0
390
  16139 1 0
391
  17140 1 0
392
- 18141 1 1
393
  21142 1 0
394
  21143 1 0
395
  23144 1 0
@@ -422,7 +422,7 @@
422
  51171 1 0
423
  51172 1 0
424
  55173 1 0
425
- 56174 1 1
426
  59175 1 0
427
  59176 1 0
428
  60177 1 0
@@ -430,7 +430,7 @@
430
  63179 1 0
431
  63180 1 0
432
  64181 1 0
433
- 65182 1 6
434
  68183 1 0
435
  68184 1 0
436
  69185 1 0
@@ -465,7 +465,7 @@
465
  88214 1 0
466
  88215 1 0
467
  89216 1 0
468
- 90217 1 1
469
  93218 1 0
470
  93219 1 0
471
  95220 1 0
 
2
  RDKit 3D
3
 
4
  246247 0 0 0 0 0 0 0 0999 V2000
5
+ -3.7456 1.4723 -7.2183 N 0 0 0 0 0 4 0 0 0 0 0 0
6
+ -3.6768 2.3751 -6.0197 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -2.8865 1.6504 -4.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -1.8018 1.1554 -5.2238 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -5.0652 2.8678 -5.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.4367 1.5377 -3.6598 N 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -2.6948 0.8771 -2.5848 C 0 0 2 0 0 0 0 0 0 0 0 0
12
+ -2.6150 -0.6463 -2.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -3.6214 -1.3431 -2.9556 O 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -3.2139 1.1635 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -4.7399 1.1992 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -5.1214 1.5951 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -4.8037 0.5633 1.4689 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -5.5571 0.0953 2.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -6.7748 0.5893 2.7308 N 0 0 0 0 0 4 0 0 0 0 0 0
20
+ -5.1248 -0.9065 3.2149 N 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -1.3372 -1.0863 -3.1342 N 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -0.9795 -2.4537 -3.5343 C 0 0 2 0 0 0 0 0 0 0 0 0
23
+ -0.1709 -3.0839 -2.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -0.1372 -2.5832 -1.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -0.1992 -2.3746 -4.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -0.0686 -3.6599 -5.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 1.2158 -4.1590 -5.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -1.1908 -4.3766 -6.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 1.3712 -5.3652 -6.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -1.0350 -5.5768 -6.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 0.2423 -6.0656 -7.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 0.3354 -7.2402 -7.7393 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 0.4237 -4.3089 -2.6289 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 1.5727 -4.7796 -1.8414 C 0 0 2 0 0 0 0 0 0 0 0 0
35
+ 2.8517 -4.0506 -2.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 2.7871 -3.0479 -3.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 1.7272 -6.2998 -1.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 2.5985 -6.8011 -0.9747 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 4.0460 -4.5894 -1.9283 N 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 5.2540 -3.8100 -1.6443 C 0 0 2 0 0 0 0 0 0 0 0 0
41
+ 5.0921 -3.2391 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 4.0059 -3.1862 0.3854 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 5.6048 -2.6493 -2.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 5.8018 -2.9511 -4.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 6.0640 -1.5902 -4.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 6.2920 -1.6646 -6.1984 N 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 6.7256 -0.6127 -6.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 6.9297 0.5847 -6.3438 N 0 0 0 0 0 4 0 0 0 0 0 0
49
+ 6.9772 -0.7534 -8.2078 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 6.2519 -2.7096 0.3498 N 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 6.1669 -1.6660 1.3699 C 0 0 2 0 0 0 0 0 0 0 0 0
52
+ 5.6325 -0.3796 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 5.6164 -0.2155 -0.5250 O 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 7.5172 -1.4169 2.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 8.6140 -1.0929 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 9.8238 -0.3415 1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 9.8548 -0.2143 2.8269 O 0 0 0 0 0 1 0 0 0 0 0 0
58
+ 10.6295 0.0615 0.6810 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 5.1280 0.5856 1.5506 N 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 4.3295 1.6812 1.0161 C 0 0 2 0 0 0 0 0 0 0 0 0
61
+ 4.0588 2.7297 2.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 3.7302 2.4096 3.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 3.0031 1.1040 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 2.2759 2.0196 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 0.9452 1.4265 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 0.5686 1.3071 -2.0560 O 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 0.1329 1.1013 0.1383 N 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 4.1350 4.0508 1.6857 N 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 4.0528 5.1336 2.6920 C 0 0 2 0 0 0 0 0 0 0 0 0
70
+ 2.5773 5.3426 3.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 2.2333 5.7150 4.2297 O 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 4.5686 6.4594 2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 6.0871 6.6938 2.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 6.9486 5.6502 1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 6.4424 8.0849 1.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 1.6704 5.2512 2.0608 N 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 0.2490 5.2063 2.3563 C 0 0 2 0 0 0 0 0 0 0 0 0
78
+ -0.0912 3.7404 2.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 0.5176 2.7889 2.2267 O 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -0.6093 5.6219 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -0.3160 7.0171 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -0.5287 8.1369 1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -1.2115 7.2510 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -1.4793 1.1039 3.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -1.2185 3.5688 3.5060 N 0 0 0 0 0 0 0 0 0 0 0 0
86
+ -2.0316 1.2300 2.0559 O 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -1.4502 2.2871 4.2158 C 0 0 1 0 0 0 0 0 0 0 0 0
88
+ -2.8746 2.3709 4.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -3.0074 1.1971 7.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -3.7558 0.1162 7.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -3.4130 1.1879 5.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -0.3714 2.1657 5.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
93
+ -0.9706 -0.1105 3.5734 N 0 0 0 0 0 0 0 0 0 0 0 0
94
+ -0.6239 -1.2341 2.6691 C 0 0 2 0 0 0 0 0 0 0 0 0
95
+ -1.8737 -1.8004 1.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -2.9607 -1.2174 1.8847 O 0 0 0 0 0 0 0 0 0 0 0 0
97
+ 0.0516 -2.3777 3.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ 1.1429 -1.9320 4.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ 2.3563 -1.4283 3.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 0.9643 -2.0346 5.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
101
+ 3.3520 -1.0108 4.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
102
+ 1.9619 -1.6075 6.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
103
+ 3.1608 -1.1099 6.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
104
+ -1.7234 -3.0105 1.2973 N 0 0 0 0 0 0 0 0 0 0 0 0
105
+ -2.7650 -3.5802 0.4199 C 0 0 2 0 0 0 0 0 0 0 0 0
106
+ -4.1783 -3.6407 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ -4.3546 -3.8045 2.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
108
+ -2.3366 -5.0244 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ -2.9956 -5.5867 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
110
+ -2.4996 -6.9837 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
111
+ -1.4813 -7.4783 -1.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
112
+ -3.2613 -7.6658 -2.3820 N 0 0 0 0 0 0 0 0 0 0 0 0
113
+ -5.2520 -3.5254 0.2186 N 0 0 0 0 0 0 0 0 0 0 0 0
114
+ -6.5525 -4.1084 0.5680 C 0 0 2 0 0 0 0 0 0 0 0 0
115
+ -6.7621 -5.2667 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ -6.4093 -5.2210 -1.5845 O 0 0 0 0 0 0 0 0 0 0 0 0
117
+ -7.7160 -3.1153 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ -9.0123 -3.6772 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ -10.3217 -3.1087 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ -10.7053 -1.8237 1.0827 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ -11.9867 -1.4208 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
122
+ -13.0253 -2.1379 0.8373 N 0 0 0 0 0 4 0 0 0 0 0 0
123
+ -12.2200 -0.2668 1.9026 N 0 0 0 0 0 0 0 0 0 0 0 0
124
+ -2.7879 1.1328 -7.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
125
+ -4.0853 1.9437 -8.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
126
+ -4.3361 0.6494 -7.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
127
+ -3.0490 3.2221 -6.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
128
+ -5.7433 2.0436 -5.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
129
+ -5.0077 3.5352 -4.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
130
+ -5.5031 3.4369 -6.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
131
+ -4.4300 1.6461 -3.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
132
+ -1.6828 1.2834 -2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
133
+ -2.8057 2.1319 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
134
+ -2.7934 0.4098 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
135
+ -5.1696 1.9524 -1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ -5.1821 0.2378 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ -4.5963 2.5064 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ -6.1911 1.8061 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ -3.8397 0.2030 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ -7.0846 1.4307 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ -7.2864 0.2854 3.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ -5.6288 -1.3608 3.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ -4.2031 -1.2923 2.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ -0.5562 -0.4791 -2.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ -1.9004 -3.0373 -3.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ 0.7999 -1.9555 -4.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ -0.6904 -1.6538 -5.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ 2.1034 -3.6145 -5.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ -2.2005 -4.0198 -5.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ 2.3634 -5.7448 -6.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ -1.9000 -6.1420 -7.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ 1.2694 -7.5081 -7.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ 0.4466 -4.6108 -3.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ 1.4321 -4.4970 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ 2.1457 -6.5696 -2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ 0.7601 -6.8125 -1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ 2.3128 -7.7138 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ 3.9219 -5.3784 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ 6.0742 -4.5368 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ 4.8490 -1.8574 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ 6.5367 -2.1965 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ 6.6536 -3.6221 -4.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ 4.9154 -3.4052 -4.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ 5.1976 -0.9336 -4.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ 6.9522 -1.1406 -4.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ 6.2308 -2.5674 -6.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ 6.7873 0.7187 -5.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ 7.2807 1.3816 -6.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ 7.3393 0.0202 -8.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ 6.8525 -1.6359 -8.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ 7.0474 -2.6092 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ 5.4367 -1.9962 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ 7.4104 -0.6053 2.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ 7.8262 -2.3064 2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ 8.2283 -0.4900 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ 8.9896 -2.0271 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ 5.1174 0.4256 2.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ 4.9011 2.1384 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ 2.3865 0.8223 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ 3.1749 0.1628 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ 2.8825 2.1707 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ 2.0739 3.0043 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ -0.7887 0.7360 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ 0.3229 1.4613 1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ 4.8420 4.1891 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ 4.6252 4.8408 3.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ 4.2882 6.5346 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ 4.0663 7.2984 2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ 6.3493 6.6776 3.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ 6.6769 5.5702 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ 8.0104 5.9157 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ 6.8409 4.6654 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ 6.1723 8.1706 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ 7.5160 8.2867 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ 5.9099 8.8710 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ 2.0171 4.6820 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ 0.0354 5.8357 3.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ -0.4756 4.8744 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ -1.6700 5.5594 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ 0.7274 7.0489 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ -0.3226 9.1106 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ -1.5599 8.1533 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ 0.1462 8.0381 2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ -0.9955 8.2199 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ -1.0432 6.4808 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ -2.2719 7.2302 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ -1.4724 4.4054 4.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ -2.9763 3.2884 5.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ -3.5778 2.5142 3.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ -3.2165 2.1747 7.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ -1.9371 1.0079 7.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ -3.6173 -0.8616 7.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ -3.3793 0.0663 8.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ -4.8248 0.3358 7.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ -4.5133 1.2302 5.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ -3.1391 0.2339 5.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ 0.6504 2.2104 4.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ -0.4539 2.9882 6.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ -0.4287 1.2294 5.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ -0.2917 -0.0125 4.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ 0.0582 -0.8390 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ 0.4807 -3.1199 2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ -0.7164 -2.9195 4.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ 2.5385 -1.3556 2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ 0.0376 -2.4229 6.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ 4.3089 -0.6465 4.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ 1.8197 -1.6835 7.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ 3.9482 -0.7928 6.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ -0.7724 -3.1848 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ -2.8059 -2.9483 -0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ -2.5531 -5.6853 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ -1.2452 -5.0632 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ -4.0725 -5.6433 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ -2.7733 -4.9517 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ -4.0480 -7.2607 -2.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ -2.9522 -8.5916 -2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ -5.0331 -3.4889 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ -6.5071 -4.5243 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ -7.3119 -6.1461 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ -7.8646 -2.8741 -0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ -7.4670 -2.1696 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ -9.0464 -4.7594 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ -8.9754 -3.5264 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ -11.0974 -3.8425 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ -10.2718 -2.9695 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ -9.9893 -1.2787 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ -13.9915 -1.8669 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ -12.9130 -2.9755 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ -11.4790 0.2746 2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ -13.1659 0.0694 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
251
  2 1 1 0
252
  3 2 1 0
253
  2 5 1 0
 
389
  16138 1 0
390
  16139 1 0
391
  17140 1 0
392
+ 18141 1 6
393
  21142 1 0
394
  21143 1 0
395
  23144 1 0
 
422
  51171 1 0
423
  51172 1 0
424
  55173 1 0
425
+ 56174 1 6
426
  59175 1 0
427
  59176 1 0
428
  60177 1 0
 
430
  63179 1 0
431
  63180 1 0
432
  64181 1 0
433
+ 65182 1 1
434
  68183 1 0
435
  68184 1 0
436
  69185 1 0
 
465
  88214 1 0
466
  88215 1 0
467
  89216 1 0
468
+ 90217 1 6
469
  93218 1 0
470
  93219 1 0
471
  95220 1 0
5zk5/5zk5_input_conf_1.sdf CHANGED
@@ -2,252 +2,252 @@
2
  RDKit 3D
3
 
4
  246247 0 0 0 0 0 0 0 0999 V2000
5
- -0.4324 7.4371 2.1951 N 0 0 0 0 0 4 0 0 0 0 0 0
6
- -1.7840 7.8473 1.6677 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -1.9481 7.3828 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -1.7498 8.1487 -0.7309 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- -1.8824 9.3631 1.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -2.2477 6.0425 0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0
11
- -2.3611 5.4851 -1.3478 C 0 0 2 0 0 0 0 0 0 0 0 0
12
- -3.4500 4.3826 -1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -3.6091 3.6572 -2.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
14
- -0.9806 5.0159 -1.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -0.8798 4.7230 -3.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 0.5641 4.8136 -3.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 1.4216 3.9051 -3.0761 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- 2.7677 4.0151 -3.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 3.4335 2.9150 -2.7706 N 0 0 0 0 0 4 0 0 0 0 0 0
20
- 3.3820 5.0727 -3.5580 N 0 0 0 0 0 0 0 0 0 0 0 0
21
- -4.2970 4.3415 -0.3335 N 0 0 0 0 0 0 0 0 0 0 0 0
22
- -5.7078 3.9265 -0.4982 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- -5.9126 2.5068 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -6.9021 2.1646 -1.7027 O 0 0 0 0 0 0 0 0 0 0 0 0
25
- -6.5527 5.0056 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -6.4247 6.3232 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -5.5968 7.3413 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -7.0211 6.4811 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -5.3123 8.4600 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- -6.7411 7.6026 1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -5.8681 8.5721 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -5.5179 9.6445 1.8576 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- -4.9853 1.6124 -0.5943 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- -4.9545 0.2111 -1.0005 C 0 0 1 0 0 0 0 0 0 0 0 0
35
- -4.3825 -0.5872 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -3.5701 -0.1152 0.9766 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- -4.1223 0.0075 -2.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
38
- -2.9439 0.8198 -2.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -4.8857 -1.8745 0.3008 N 0 0 0 0 0 0 0 0 0 0 0 0
40
- -4.7562 -2.5772 1.5891 C 0 0 1 0 0 0 0 0 0 0 0 0
41
- -3.4258 -3.3511 1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- -2.8028 -3.4977 2.6967 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- -5.9586 -3.5325 1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- -6.4799 -3.6585 3.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- -5.7558 -4.6842 4.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- -4.5376 -4.1177 4.6200 N 0 0 0 0 0 0 0 0 0 0 0 0
47
- -4.2288 -3.9779 5.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- -5.0256 -3.8580 6.9255 N 0 0 0 0 0 4 0 0 0 0 0 0
49
- -2.9020 -3.9587 6.1252 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- -3.0971 -4.0581 0.5103 N 0 0 0 0 0 0 0 0 0 0 0 0
51
- -2.0643 -5.0925 0.5444 C 0 0 1 0 0 0 0 0 0 0 0 0
52
- -1.5286 -5.3050 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
53
- -2.1507 -4.9641 -1.8957 O 0 0 0 0 0 0 0 0 0 0 0 0
54
- -2.6698 -6.3865 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
55
- -1.7257 -7.5484 1.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
56
- -0.7087 -7.2321 2.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
57
- -0.4645 -8.2713 3.3264 O 0 0 0 0 0 1 0 0 0 0 0 0
58
- -0.1109 -6.1737 2.6357 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- -0.3183 -5.9516 -0.9475 N 0 0 0 0 0 0 0 0 0 0 0 0
60
- 0.1422 -6.7707 -2.0792 C 0 0 1 0 0 0 0 0 0 0 0 0
61
- 0.7065 -6.0013 -3.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- 1.6623 -6.4682 -3.9167 O 0 0 0 0 0 0 0 0 0 0 0 0
63
- -0.9444 -7.7759 -2.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- -0.4232 -8.8960 -3.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
65
- 0.5304 -9.8236 -2.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
66
- 0.7196 -9.8121 -1.5045 O 0 0 0 0 0 0 0 0 0 0 0 0
67
- 1.1530 -10.7261 -3.5299 N 0 0 0 0 0 0 0 0 0 0 0 0
68
- -0.0200 -4.9166 -3.7386 N 0 0 0 0 0 0 0 0 0 0 0 0
69
- 0.2056 -4.4385 -5.1080 C 0 0 1 0 0 0 0 0 0 0 0 0
70
- 0.4491 -2.9285 -5.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
71
- 0.8268 -2.4651 -6.3566 O 0 0 0 0 0 0 0 0 0 0 0 0
72
- -0.8471 -4.9877 -6.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- -2.1659 -4.1936 -6.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- -2.9464 -4.0316 -4.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- -3.0537 -4.8925 -7.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
76
- 0.1815 -2.1246 -4.1896 N 0 0 0 0 0 0 0 0 0 0 0 0
77
- 0.2091 -0.6625 -4.3433 C 0 0 1 0 0 0 0 0 0 0 0 0
78
- 0.3597 0.0861 -3.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
79
- 0.3268 1.3113 -2.9339 O 0 0 0 0 0 0 0 0 0 0 0 0
80
- -1.0455 -0.1630 -5.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- -0.7239 0.4695 -6.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- -0.0255 1.8228 -6.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
83
- -2.0191 0.6365 -7.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
84
- 2.3861 0.3117 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
85
- 0.5833 -0.7344 -1.9038 N 0 0 0 0 0 0 0 0 0 0 0 0
86
- 3.0830 0.2769 -1.6076 O 0 0 0 0 0 0 0 0 0 0 0 0
87
- 0.9176 -0.2158 -0.5592 C 0 0 1 0 0 0 0 0 0 0 0 0
88
- 0.7487 -1.3550 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- 1.5423 -3.5521 1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- 2.3966 -3.1483 2.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- 1.6415 -2.5876 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- -0.0261 0.9272 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
93
- 2.8549 0.8450 0.5906 N 0 0 0 0 0 0 0 0 0 0 0 0
94
- 4.2471 1.2893 0.7214 C 0 0 1 0 0 0 0 0 0 0 0 0
95
- 5.0539 0.0541 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
96
- 4.5072 -0.9420 1.6362 O 0 0 0 0 0 0 0 0 0 0 0 0
97
- 4.3847 2.4111 1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- 3.6780 3.6751 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- 2.2823 3.7869 1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- 4.3864 4.6901 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
101
- 1.6069 4.8365 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
102
- 3.7065 5.7651 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
103
- 2.3177 5.8257 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
104
- 6.4191 0.1373 1.0253 N 0 0 0 0 0 0 0 0 0 0 0 0
105
- 7.3002 -1.0077 1.3144 C 0 0 1 0 0 0 0 0 0 0 0 0
106
- 7.5337 -1.1672 2.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- 8.6438 -1.2516 3.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
108
- 8.6366 -0.8656 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- 8.4939 -0.8998 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
110
- 8.1028 -2.2644 -1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
111
- 7.9670 -3.2621 -0.7873 O 0 0 0 0 0 0 0 0 0 0 0 0
112
- 7.9045 -2.3054 -2.8326 N 0 0 0 0 0 0 0 0 0 0 0 0
113
- 6.3688 -1.2816 3.5775 N 0 0 0 0 0 0 0 0 0 0 0 0
114
- 6.3313 -1.6347 4.9922 C 0 0 2 0 0 0 0 0 0 0 0 0
115
- 5.9698 -3.1183 5.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- 5.1960 -3.6239 5.8446 O 0 0 0 0 0 0 0 0 0 0 0 0
117
- 5.3227 -0.7480 5.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- 5.5046 -0.7871 7.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- 4.5185 0.1476 7.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- 4.7045 0.0936 9.3803 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- 5.6576 0.7830 10.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
122
- 6.3927 1.6894 9.5032 N 0 0 0 0 0 4 0 0 0 0 0 0
123
- 5.7524 0.4420 11.3364 N 0 0 0 0 0 0 0 0 0 0 0 0
124
- -0.3416 6.4179 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
125
- -0.2357 7.8529 3.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
126
- 0.3155 7.7509 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
127
- -2.5354 7.3610 2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
128
- -2.8086 9.7363 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
129
- -1.8740 9.6639 2.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
130
- -1.0503 9.8667 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
131
- -2.2667 5.3822 0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
132
- -2.7077 6.2942 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
133
- -0.6879 4.1232 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
134
- -0.2526 5.7995 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
135
- -1.2814 3.7265 -3.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- -1.4791 5.4448 -3.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- 0.6048 4.5723 -4.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- 0.9094 5.8518 -3.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- 1.0642 2.9461 -3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- 2.8805 2.0760 -2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- 4.2549 2.6948 -3.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- 4.3854 4.8943 -3.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- -4.2104 5.1429 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- -6.0685 3.8453 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- -6.2285 5.1227 -2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- -7.6101 4.7163 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- -5.1451 7.2591 -1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- -7.6851 5.7147 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- -4.6608 9.2411 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- -7.1851 7.6945 2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- -6.2942 9.8839 2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- -4.1253 1.9748 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- -5.9812 -0.1276 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- -3.8081 -1.0333 -2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- -4.6995 0.2820 -3.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- -3.1992 1.6973 -2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- -5.6627 -2.1269 -0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- -4.7418 -1.8234 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- -5.7428 -4.5269 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- -6.8009 -3.1413 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- -6.5045 -2.6762 3.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- -7.5291 -3.9877 3.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- -6.4278 -5.0019 4.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- -5.5205 -5.5857 3.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- -3.7210 -4.2306 4.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- -5.9867 -3.8735 6.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- -2.7052 -3.7305 7.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- -2.4123 -3.3263 5.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- -3.6012 -3.8939 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- -1.2505 -4.7107 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- -3.2029 -6.1362 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- -3.4375 -6.7564 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- -2.3421 -8.3806 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- -1.2006 -7.9174 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- 0.2068 -7.9553 3.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- 0.1717 -6.1075 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- 1.0006 -7.3092 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- -1.7421 -7.2489 -3.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- -1.4107 -8.2316 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- 0.0510 -8.4916 -4.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- -1.2796 -9.4997 -3.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- 1.8633 -11.3057 -3.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- 1.2076 -10.5883 -4.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- -0.9269 -4.7745 -3.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- 1.1633 -4.8627 -5.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- -0.3783 -5.0176 -7.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- -1.0762 -6.0283 -5.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- -1.9337 -3.1959 -6.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- -2.4090 -3.3976 -4.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- -3.9102 -3.5483 -5.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- -3.1409 -4.9992 -4.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- -3.9394 -4.2892 -7.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- -2.5128 -5.0444 -8.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- -3.3908 -5.8702 -6.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- -0.3745 -2.5225 -3.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- 1.1207 -0.4313 -4.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- -1.7450 -0.9967 -5.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- -1.5920 0.5769 -4.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- -0.0713 -0.2017 -7.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- -0.6559 2.5371 -5.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- 0.2031 2.2506 -7.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- 0.9205 1.7280 -5.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- -2.7299 1.2883 -6.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- -2.5023 -0.3339 -7.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- -1.8155 1.0681 -8.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- 1.0583 -1.5918 -2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- -0.2999 -1.6920 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- 0.9182 -0.9559 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- 0.5015 -3.6277 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- 1.8570 -4.5519 1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- 2.2119 -3.8337 3.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- 2.1688 -2.1343 3.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- 3.4619 -3.2057 2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- 2.6876 -2.3047 0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- 1.3105 -3.1228 -0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- -1.0758 0.6518 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- 0.0978 1.1642 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- 0.1651 1.8609 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- 2.4499 0.4657 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- 4.6165 1.6188 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- 5.4420 2.6366 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- 3.9681 2.0959 2.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- 1.7121 2.9959 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- 5.4665 4.6312 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- 0.5219 4.8272 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- 4.2619 6.5121 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- 1.8032 6.6036 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- 6.8515 1.0347 0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- 6.7791 -1.9185 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- 9.3200 -1.6663 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- 9.1143 0.0813 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- 9.4625 -0.6475 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- 7.7656 -0.1570 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- 8.0060 -1.5009 -3.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- 7.6429 -3.1926 -3.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- 5.4975 -1.3685 3.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- 7.3358 -1.5234 5.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- 6.5220 -3.7604 4.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- 4.2960 -1.0383 5.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- 5.4471 0.2903 5.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- 6.5328 -0.4962 7.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- 5.3641 -1.8048 7.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- 4.6226 1.1760 7.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- 3.4930 -0.1661 7.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- 4.2352 -0.6635 9.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- 7.0101 2.0838 10.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- 6.6018 0.7352 11.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- 5.5248 -0.5220 11.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
251
  2 1 1 0
252
  3 2 1 0
253
  2 5 1 0
@@ -331,7 +331,7 @@
331
  80 82 2 0
332
  83 80 1 0
333
  80 89 1 0
334
- 83 81 1 6
335
  84 83 1 0
336
  83 88 1 0
337
  87 84 1 0
@@ -403,7 +403,7 @@
403
  33152 1 0
404
  34153 1 0
405
  35154 1 0
406
- 36155 1 1
407
  39156 1 0
408
  39157 1 0
409
  40158 1 0
@@ -422,7 +422,7 @@
422
  51171 1 0
423
  51172 1 0
424
  55173 1 0
425
- 56174 1 1
426
  59175 1 0
427
  59176 1 0
428
  60177 1 0
@@ -430,7 +430,7 @@
430
  63179 1 0
431
  63180 1 0
432
  64181 1 0
433
- 65182 1 6
434
  68183 1 0
435
  68184 1 0
436
  69185 1 0
@@ -474,7 +474,7 @@
474
  98223 1 0
475
  99224 1 0
476
  100225 1 0
477
- 101226 1 6
478
  104227 1 0
479
  104228 1 0
480
  105229 1 0
@@ -482,7 +482,7 @@
482
  108231 1 0
483
  108232 1 0
484
  109233 1 0
485
- 110234 1 1
486
  111235 1 0
487
  113236 1 0
488
  113237 1 0
 
2
  RDKit 3D
3
 
4
  246247 0 0 0 0 0 0 0 0999 V2000
5
+ -2.1020 7.7526 3.6337 N 0 0 0 0 0 4 0 0 0 0 0 0
6
+ -0.8847 6.9073 3.3388 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -0.3626 7.2799 1.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -0.9994 8.0977 1.2645 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -1.2988 5.4477 3.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 0.7899 6.6773 1.4905 N 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 1.2842 6.9343 0.1335 C 0 0 2 0 0 0 0 0 0 0 0 0
12
+ 2.0405 5.7468 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 2.7514 5.8973 -1.4756 O 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.1525 8.2126 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 3.5158 8.1025 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 4.5096 9.1751 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 4.8435 9.2877 -1.1736 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.1430 8.3688 -2.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 5.0114 7.0725 -1.9347 N 0 0 0 0 0 4 0 0 0 0 0 0
20
+ 5.6054 8.7918 -3.2988 N 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.8257 4.5058 0.0898 N 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 2.1779 3.3050 -0.6979 C 0 0 2 0 0 0 0 0 0 0 0 0
23
+ 3.6857 3.1967 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 4.0882 2.6028 -2.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.3318 3.1469 -1.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -0.1519 3.3007 -1.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -0.7978 4.5088 -2.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -0.8802 2.2621 -1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -2.1334 4.6993 -1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.2265 2.4378 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -2.8331 3.6652 -1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.1278 3.9065 -0.7087 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 4.5853 3.6654 -0.0972 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 6.0307 3.4645 -0.3492 C 0 0 2 0 0 0 0 0 0 0 0 0
35
+ 6.8686 3.7167 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 7.9444 4.3131 0.8866 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 6.6172 4.3522 -1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 5.7282 4.6151 -2.5794 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 6.3887 3.1482 2.0946 N 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 7.2961 3.0805 3.2643 C 0 0 2 0 0 0 0 0 0 0 0 0
41
+ 6.8119 1.9468 4.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 6.7634 2.0274 5.4215 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 7.5721 4.4692 3.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 6.8352 4.9113 5.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 5.3206 5.0112 5.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 4.6020 4.4202 6.1560 N 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 4.8315 4.5892 7.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 5.5915 5.6017 7.9153 N 0 0 0 0 0 4 0 0 0 0 0 0
49
+ 4.2897 3.7837 8.3616 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 6.5127 0.7809 3.5244 N 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 5.8883 -0.3520 4.1962 C 0 0 2 0 0 0 0 0 0 0 0 0
52
+ 6.1427 -1.6214 3.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 6.4319 -1.5258 2.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 4.3602 -0.1202 4.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 3.8179 0.0723 5.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 3.4637 1.4952 6.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 3.2857 2.3609 5.1455 O 0 0 0 0 0 1 0 0 0 0 0 0
58
+ 3.3854 1.7493 7.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 5.8455 -2.8169 3.9754 N 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 5.8248 -4.0867 3.2173 C 0 0 2 0 0 0 0 0 0 0 0 0
61
+ 4.5504 -4.0422 2.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 4.4766 -4.6236 1.2472 O 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 5.7299 -5.2887 4.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 5.9159 -6.6362 3.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 7.3343 -6.8504 2.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 8.2643 -6.1112 3.2830 O 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 7.5274 -7.9486 2.2116 N 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 3.4859 -3.4152 2.9295 N 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 2.3851 -2.7794 2.2202 C 0 0 2 0 0 0 0 0 0 0 0 0
70
+ 1.2342 -3.7121 1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 1.2444 -4.9355 1.8746 O 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 2.8453 -1.6954 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 2.6056 -1.8630 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 3.2008 -0.6478 -1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 3.1790 -3.1289 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 0.1208 -3.0198 1.3604 N 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -0.9915 -3.6662 0.6848 C 0 0 2 0 0 0 0 0 0 0 0 0
78
+ -1.3365 -2.7482 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -1.1536 -1.5304 -0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -2.1652 -3.9661 1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -2.9901 -2.7785 2.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -4.0310 -3.3144 3.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -2.1771 -1.6907 2.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -2.4821 -3.7102 -3.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -1.8115 -3.3908 -1.6258 N 0 0 0 0 0 0 0 0 0 0 0 0
86
+ -2.1835 -3.9041 -5.1147 O 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -1.6866 -2.7739 -2.9784 C 0 0 1 0 0 0 0 0 0 0 0 0
88
+ -0.2006 -2.7122 -3.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 1.6185 -1.9803 -4.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 1.9509 -1.2084 -6.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ 0.1305 -1.8748 -4.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -2.3808 -1.4010 -3.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
93
+ -3.6830 -4.1617 -3.4039 N 0 0 0 0 0 0 0 0 0 0 0 0
94
+ -4.7672 -4.6315 -4.2906 C 0 0 2 0 0 0 0 0 0 0 0 0
95
+ -5.9906 -3.7874 -3.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -7.0640 -4.2486 -3.5098 O 0 0 0 0 0 0 0 0 0 0 0 0
97
+ -5.0027 -6.1383 -4.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ -5.7319 -6.7463 -5.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ -7.1267 -6.8842 -5.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ -5.0217 -7.1582 -6.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
101
+ -7.7966 -7.4273 -6.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -5.6881 -7.7038 -7.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
103
+ -7.0722 -7.8390 -7.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
104
+ -5.7263 -2.4202 -3.8226 N 0 0 0 0 0 0 0 0 0 0 0 0
105
+ -6.7860 -1.4264 -3.5649 C 0 0 2 0 0 0 0 0 0 0 0 0
106
+ -7.4518 -1.5723 -2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ -8.4451 -0.9378 -1.8116 O 0 0 0 0 0 0 0 0 0 0 0 0
108
+ -7.8333 -1.3658 -4.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ -7.2585 -0.8372 -5.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
110
+ -8.2759 -0.8823 -7.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
111
+ -9.1857 -1.6984 -7.1818 O 0 0 0 0 0 0 0 0 0 0 0 0
112
+ -8.0703 0.0170 -8.1164 N 0 0 0 0 0 0 0 0 0 0 0 0
113
+ -6.7787 -2.4058 -1.2737 N 0 0 0 0 0 0 0 0 0 0 0 0
114
+ -7.5344 -3.0480 -0.2002 C 0 0 2 0 0 0 0 0 0 0 0 0
115
+ -7.4624 -2.1537 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ -7.1464 -2.5606 2.1500 O 0 0 0 0 0 0 0 0 0 0 0 0
117
+ -6.9981 -4.4582 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ -8.0648 -5.3052 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ -7.5910 -6.7040 1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ -6.6077 -6.6817 2.2804 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ -6.4087 -7.7061 3.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
122
+ -7.0422 -8.8777 2.9995 N 0 0 0 0 0 4 0 0 0 0 0 0
123
+ -5.5667 -7.5588 4.1582 N 0 0 0 0 0 0 0 0 0 0 0 0
124
+ -1.8742 8.7495 3.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
125
+ -2.4955 7.6170 4.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
126
+ -2.8355 7.5720 2.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
127
+ -0.1343 7.1662 4.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
128
+ -2.0370 5.1994 2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
129
+ -0.4405 4.7863 3.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
130
+ -1.7362 5.2121 4.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
131
+ 1.3796 6.1339 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
132
+ 0.4037 7.0796 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
133
+ 2.2986 8.4334 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
134
+ 1.6096 9.0769 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
135
+ 3.9649 7.1183 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ 3.3619 8.2060 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ 5.4566 9.0488 0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ 4.1157 10.1547 0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ 4.9920 10.2415 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ 5.3253 6.3785 -2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ 4.3689 6.6420 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ 5.7574 9.7713 -3.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ 5.8067 8.1184 -4.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ 0.9148 4.4371 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ 1.9489 2.4658 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ 1.6475 3.8631 -2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ 1.5124 2.1634 -2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ -0.2690 5.3106 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ -0.4049 1.3015 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ -2.6352 5.6305 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ -2.7686 1.6157 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ -4.5562 3.0660 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ 4.2628 3.4807 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ 6.1595 2.4088 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ 6.9111 5.3402 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ 7.5232 3.8900 -1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ 5.3358 3.7464 -2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ 5.8042 2.3305 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ 8.2610 2.7236 2.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ 8.6403 4.4965 4.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ 7.4346 5.2608 3.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ 7.2107 5.9087 5.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ 7.1200 4.2641 5.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ 4.9732 4.4914 4.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ 4.9850 6.0479 4.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ 3.9062 3.6744 5.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ 5.6903 5.7835 8.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ 6.0242 6.2358 7.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ 3.8259 2.9094 8.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ 4.5371 3.7758 9.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ 6.9649 0.5859 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ 6.3546 -0.4934 5.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ 4.0593 0.6977 3.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ 3.8419 -0.9949 3.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ 2.8935 -0.5128 5.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ 4.5142 -0.3467 6.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ 6.0932 -2.8713 4.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ 6.7132 -4.1068 2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ 6.4694 -5.1831 4.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ 4.7524 -5.2823 4.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ 5.6940 -7.4364 4.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ 5.2283 -6.7476 2.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ 8.4743 -8.1498 1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ 6.8261 -8.6635 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ 3.7089 -3.0380 3.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ 1.9151 -2.2142 3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ 3.9005 -1.4683 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ 2.3187 -0.7728 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ 1.5296 -1.8451 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ 2.9920 -0.6902 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ 4.2886 -0.6022 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ 2.7773 0.2819 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ 2.7251 -4.0284 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ 2.9840 -3.1566 -1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ 4.2643 -3.1767 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ 0.1805 -2.0110 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ -0.6214 -4.6160 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ -2.8512 -4.6360 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ -1.7762 -4.5395 2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ -3.5330 -2.3164 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ -4.6766 -2.5092 3.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ -4.6685 -4.0700 2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ -3.5485 -3.7758 4.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ -1.4914 -2.1181 3.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ -1.5941 -1.1033 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ -2.8321 -0.9836 3.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ -1.6990 -4.4002 -1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ 0.1670 -3.7369 -3.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ 0.3899 -2.3055 -2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ 1.8946 -3.0324 -5.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ 2.2148 -1.5897 -4.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ 3.0213 -1.2596 -6.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ 1.4207 -1.6280 -7.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ 1.6653 -0.1577 -6.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ -0.1247 -0.8216 -4.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ -0.4585 -2.2068 -5.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ -2.5747 -1.0929 -4.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ -3.3457 -1.4157 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ -1.7741 -0.6183 -2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ -3.9579 -3.6689 -2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ -4.5233 -4.3810 -5.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ -5.5436 -6.3463 -3.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ -4.0418 -6.6609 -4.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ -7.7148 -6.5597 -4.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ -3.9360 -7.0524 -6.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ -8.8767 -7.5222 -6.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ -5.1263 -8.0224 -8.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ -7.5942 -8.2558 -8.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ -4.9935 -2.1215 -4.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ -6.2612 -0.4672 -3.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ -8.6714 -0.7214 -4.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ -8.2721 -2.3602 -4.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ -6.4078 -1.4421 -6.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ -6.9022 0.1966 -5.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ -8.7718 0.0376 -8.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ -7.5261 0.8603 -7.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ -6.0722 -2.9553 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ -8.5833 -3.1055 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ -7.7782 -1.1084 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ -6.0805 -4.4006 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ -6.7199 -4.9668 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ -8.9227 -5.4041 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ -8.4181 -4.7813 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ -8.4760 -7.2680 1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ -7.1492 -7.2114 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ -6.1313 -5.8129 2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ -6.9605 -9.6151 3.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ -7.6508 -9.0550 2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ -5.5053 -8.2779 4.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ -5.0481 -6.7065 4.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
251
  2 1 1 0
252
  3 2 1 0
253
  2 5 1 0
 
331
  80 82 2 0
332
  83 80 1 0
333
  80 89 1 0
334
+ 83 81 1 1
335
  84 83 1 0
336
  83 88 1 0
337
  87 84 1 0
 
403
  33152 1 0
404
  34153 1 0
405
  35154 1 0
406
+ 36155 1 6
407
  39156 1 0
408
  39157 1 0
409
  40158 1 0
 
422
  51171 1 0
423
  51172 1 0
424
  55173 1 0
425
+ 56174 1 6
426
  59175 1 0
427
  59176 1 0
428
  60177 1 0
 
430
  63179 1 0
431
  63180 1 0
432
  64181 1 0
433
+ 65182 1 1
434
  68183 1 0
435
  68184 1 0
436
  69185 1 0
 
474
  98223 1 0
475
  99224 1 0
476
  100225 1 0
477
+ 101226 1 1
478
  104227 1 0
479
  104228 1 0
480
  105229 1 0
 
482
  108231 1 0
483
  108232 1 0
484
  109233 1 0
485
+ 110234 1 6
486
  111235 1 0
487
  113236 1 0
488
  113237 1 0
5zk5/5zk5_input_conf_2.sdf CHANGED
@@ -2,252 +2,252 @@
2
  RDKit 3D
3
 
4
  246247 0 0 0 0 0 0 0 0999 V2000
5
- 2.3725 5.0149 4.6036 N 0 0 0 0 0 4 0 0 0 0 0 0
6
- 1.4561 5.7519 3.6891 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- 0.7503 4.7488 2.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 1.1669 3.5923 2.6862 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- 2.2543 6.7780 2.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -0.3791 5.2172 2.1446 N 0 0 0 0 0 0 0 0 0 0 0 0
11
- -1.0047 4.4400 1.0659 C 0 0 2 0 0 0 0 0 0 0 0 0
12
- -0.3685 4.9236 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 0.7380 5.4656 -0.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
14
- -2.5329 4.5034 1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -3.1431 5.9028 1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -4.6491 5.8532 1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -5.1828 7.2013 1.4398 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- -5.1325 7.8711 2.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -5.8835 8.9864 2.5662 N 0 0 0 0 0 4 0 0 0 0 0 0
20
- -4.4738 7.5028 3.6549 N 0 0 0 0 0 0 0 0 0 0 0 0
21
- -1.0908 4.6789 -1.4025 N 0 0 0 0 0 0 0 0 0 0 0 0
22
- -0.6748 5.1143 -2.7408 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- 0.3444 4.1055 -3.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -0.0234 3.0940 -3.9190 O 0 0 0 0 0 0 0 0 0 0 0 0
25
- -0.1907 6.5756 -2.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -1.1462 7.6289 -2.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -2.2707 8.0256 -3.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -0.9017 8.2412 -1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -3.1219 9.0205 -2.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- -1.7667 9.2174 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -2.8633 9.6069 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -3.6690 10.5897 -0.8717 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.6555 4.3164 -2.9766 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- 2.7381 3.5084 -3.5419 C 0 0 1 0 0 0 0 0 0 0 0 0
35
- 2.9171 2.1904 -2.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- 2.5242 2.0125 -1.6253 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- 4.0655 4.2806 -3.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
38
- 3.9326 5.5733 -4.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- 3.6152 1.2059 -3.4591 N 0 0 0 0 0 0 0 0 0 0 0 0
40
- 4.0418 -0.0116 -2.7558 C 0 0 1 0 0 0 0 0 0 0 0 0
41
- 5.2147 0.3922 -1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 5.6560 1.5384 -1.7755 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 4.4121 -1.0697 -3.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- 4.5850 -2.5116 -3.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- 3.3878 -3.0750 -2.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- 3.6765 -4.4257 -2.0953 N 0 0 0 0 0 0 0 0 0 0 0 0
47
- 3.5767 -5.4752 -2.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- 3.2835 -5.3766 -4.1909 N 0 0 0 0 0 4 0 0 0 0 0 0
49
- 3.7472 -6.6472 -2.3144 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- 5.7092 -0.6063 -1.0128 N 0 0 0 0 0 0 0 0 0 0 0 0
51
- 6.8861 -0.4594 -0.1491 C 0 0 1 0 0 0 0 0 0 0 0 0
52
- 6.5614 0.1657 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
53
- 7.4251 0.6275 1.9664 O 0 0 0 0 0 0 0 0 0 0 0 0
54
- 8.0971 0.2495 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
55
- 8.4968 -0.2555 -2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
56
- 8.8355 -1.7224 -2.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
57
- 9.5778 -2.1350 -1.1570 O 0 0 0 0 0 1 0 0 0 0 0 0
58
- 8.5408 -2.4911 -3.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- 5.2470 0.0295 1.6511 N 0 0 0 0 0 0 0 0 0 0 0 0
60
- 4.9186 0.4695 3.0058 C 0 0 1 0 0 0 0 0 0 0 0 0
61
- 3.6104 -0.0664 3.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- 3.2785 0.2373 4.7668 O 0 0 0 0 0 0 0 0 0 0 0 0
63
- 4.9310 2.0099 3.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- 5.8189 2.4546 4.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
65
- 5.7400 3.9416 4.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
66
- 4.8235 4.6661 4.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
67
- 6.7610 4.4692 5.2636 N 0 0 0 0 0 0 0 0 0 0 0 0
68
- 2.8535 -0.8965 2.8202 N 0 0 0 0 0 0 0 0 0 0 0 0
69
- 1.5385 -1.3568 3.2635 C 0 0 1 0 0 0 0 0 0 0 0 0
70
- 1.1473 -2.6431 2.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
71
- 1.6421 -2.9354 1.4095 O 0 0 0 0 0 0 0 0 0 0 0 0
72
- 0.5005 -0.2451 3.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- -0.6290 -0.1455 4.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- -0.1155 0.0294 5.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- -1.5283 1.0447 3.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
76
- 0.2138 -3.4008 3.1665 N 0 0 0 0 0 0 0 0 0 0 0 0
77
- -0.4860 -4.5735 2.6032 C 0 0 1 0 0 0 0 0 0 0 0 0
78
- -1.9338 -4.0552 2.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
79
- -2.1441 -2.9279 1.9030 O 0 0 0 0 0 0 0 0 0 0 0 0
80
- -0.3210 -5.7160 3.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- -0.4790 -7.1686 3.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- -0.2114 -8.1321 4.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
83
- 0.4502 -7.4992 1.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
84
- -4.5313 -4.5957 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
85
- -2.9596 -4.9285 2.6350 N 0 0 0 0 0 0 0 0 0 0 0 0
86
- -3.8618 -5.3494 0.0974 O 0 0 0 0 0 0 0 0 0 0 0 0
87
- -4.3883 -4.6459 2.3531 C 0 0 1 0 0 0 0 0 0 0 0 0
88
- -5.0290 -3.5098 3.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- -5.6416 -1.1316 3.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- -5.2847 0.3422 3.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- -4.5823 -2.0491 3.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- -5.1739 -5.9249 2.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
93
- -5.4559 -3.7492 0.2633 N 0 0 0 0 0 0 0 0 0 0 0 0
94
- -5.6532 -3.6751 -1.1968 C 0 0 1 0 0 0 0 0 0 0 0 0
95
- -4.6134 -2.8255 -1.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
96
- -4.7957 -2.4639 -3.1426 O 0 0 0 0 0 0 0 0 0 0 0 0
97
- -7.0940 -3.2447 -1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- -7.5808 -2.0195 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- -7.1267 -0.7376 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- -8.4845 -2.1621 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
101
- -7.5534 0.3737 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
102
- -8.9145 -1.0494 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
103
- -8.4453 0.2183 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
104
- -3.4204 -2.5928 -1.3309 N 0 0 0 0 0 0 0 0 0 0 0 0
105
- -2.2363 -2.1087 -2.0451 C 0 0 1 0 0 0 0 0 0 0 0 0
106
- -1.4862 -3.3812 -2.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- -1.5061 -4.4213 -1.8286 O 0 0 0 0 0 0 0 0 0 0 0 0
108
- -1.4052 -1.2568 -1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- -0.7193 -0.0658 -1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
110
- -0.5644 1.0274 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
111
- -1.4954 1.7491 -0.3654 O 0 0 0 0 0 0 0 0 0 0 0 0
112
- 0.6532 1.0930 -0.1244 N 0 0 0 0 0 0 0 0 0 0 0 0
113
- -0.7610 -3.2795 -3.6619 N 0 0 0 0 0 0 0 0 0 0 0 0
114
- -0.5333 -4.5068 -4.4522 C 0 0 1 0 0 0 0 0 0 0 0 0
115
- 0.2521 -5.5815 -3.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- 0.3695 -6.7367 -4.0954 O 0 0 0 0 0 0 0 0 0 0 0 0
117
- 0.1874 -4.1244 -5.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- 0.3378 -5.2842 -6.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- 0.7581 -4.8134 -8.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- -0.3898 -4.2841 -8.8649 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- -0.5168 -2.9801 -9.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
122
- 0.1940 -2.0216 -8.7154 N 0 0 0 0 0 4 0 0 0 0 0 0
123
- -1.4958 -2.7816 -10.0968 N 0 0 0 0 0 0 0 0 0 0 0 0
124
- 2.0325 4.0495 4.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
125
- 3.3152 4.8869 4.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
126
- 2.5282 5.4529 5.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
127
- 0.7069 6.2343 4.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
128
- 1.6033 7.3604 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
129
- 3.0048 6.2871 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
130
- 2.7688 7.4722 3.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
131
- -0.5227 6.2185 2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
132
- -0.7056 3.4019 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
133
- -2.9816 3.8574 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
134
- -2.8229 4.0743 2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
135
- -2.6601 6.5938 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- -2.9794 6.2976 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- -5.1464 5.3562 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- -4.8833 5.2572 2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- -6.0694 7.3172 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- -5.7799 9.6194 3.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- -5.7918 9.4786 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- -4.6466 8.1688 4.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- -1.7133 3.8712 -1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- -1.5797 5.0121 -3.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- 0.7854 6.7294 -2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- -0.0094 6.7897 -3.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- -2.4719 7.5813 -4.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- -0.0203 7.9796 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- -3.9799 9.3263 -3.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- -1.5812 9.6879 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- -4.0681 11.0543 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- 1.8453 4.8370 -2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- 2.4552 3.2734 -4.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- 4.8481 3.7356 -4.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- 4.4187 4.4359 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- 3.4858 5.4626 -4.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- 4.1655 1.4799 -4.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- 3.2024 -0.3352 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- 3.6310 -1.0803 -4.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- 5.3339 -0.7646 -4.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- 5.4996 -2.6138 -2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- 4.7653 -3.1313 -4.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- 2.4793 -3.0483 -3.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- 3.1933 -2.4712 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- 3.2181 -4.6421 -1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- 3.1960 -6.3190 -4.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- 3.8726 -7.4500 -2.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- 4.4456 -6.6181 -1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- 5.2694 -1.5165 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- 7.1745 -1.4915 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- 8.9564 0.1435 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- 7.9301 1.3300 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- 7.6915 -0.0756 -2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- 9.3778 0.3052 -2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- 9.8110 -3.0667 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- 4.5449 0.1118 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- 5.7099 0.0418 3.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- 3.9103 2.3984 3.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- 5.3023 2.4878 2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- 6.8608 2.2041 4.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- 5.5291 1.9490 5.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- 6.8015 5.4685 5.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- 7.5807 3.9214 5.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- 3.1565 -1.1879 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- 1.6510 -1.6225 4.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- 1.0074 0.7292 3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- 0.0432 -0.3688 2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- -1.2490 -1.0512 4.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- 0.5635 0.8844 5.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- 0.4106 -0.8602 5.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- -0.9469 0.2019 6.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- -2.0447 0.8570 2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- -2.2796 1.2152 4.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- -0.9489 1.9648 3.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- -0.2263 -2.9854 3.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- -0.0390 -4.8178 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- -1.0079 -5.5523 4.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- 0.6860 -5.6394 4.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- -1.5074 -7.3444 2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- 0.8227 -8.0525 4.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- -0.8719 -7.9134 5.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- -0.3846 -9.1718 3.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- 0.1577 -6.9556 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- 1.4922 -7.2501 2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- 0.4048 -8.5684 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- -2.7171 -5.8778 2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- -4.9098 -3.7639 4.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- -6.1110 -3.5362 2.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- -5.7704 -1.4046 4.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- -6.6097 -1.2901 3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- -5.1224 0.6476 2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- -4.3810 0.5503 4.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- -6.0966 0.9474 4.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- -3.6304 -1.8903 3.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- -4.4576 -1.7656 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- -5.0482 -6.1367 3.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- -4.8196 -6.8047 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- -6.2407 -5.8227 2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- -5.7023 -2.9107 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- -5.5151 -4.6968 -1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- -7.2060 -3.0718 -2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- -7.7658 -4.0822 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- -6.4406 -0.5936 -1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- -8.8621 -3.1421 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- -7.1961 1.3639 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- -9.6199 -1.1692 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- -8.7834 1.0850 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- -3.2014 -3.2412 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- -2.5598 -1.5372 -2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -0.6494 -1.8661 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- -2.0681 -0.8782 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- -1.3113 0.3467 -2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- 0.2540 -0.3598 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- 1.4593 1.0655 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- 0.7493 1.8514 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- -0.9886 -2.4672 -4.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- -1.5256 -4.9225 -4.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- 0.7567 -5.2519 -2.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- -0.3619 -3.3028 -6.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- 1.1866 -3.7304 -5.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- -0.5962 -5.8576 -6.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- 1.1186 -5.9654 -6.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- 1.5871 -4.0979 -8.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- 1.1364 -5.6795 -8.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- -0.7323 -4.9188 -9.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- -0.0808 -1.1493 -9.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- -2.2839 -3.4138 -9.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- -1.8124 -1.8248 -10.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
251
  2 1 1 0
252
  3 2 1 0
253
  2 5 1 0
@@ -331,7 +331,7 @@
331
  80 82 2 0
332
  83 80 1 0
333
  80 89 1 0
334
- 83 81 1 6
335
  84 83 1 0
336
  83 88 1 0
337
  87 84 1 0
@@ -371,12 +371,12 @@
371
  1120 1 0
372
  1121 1 0
373
  1122 1 0
374
- 2123 1 1
375
  5124 1 0
376
  5125 1 0
377
  5126 1 0
378
  6127 1 0
379
- 7128 1 1
380
  10129 1 0
381
  10130 1 0
382
  11131 1 0
@@ -389,7 +389,7 @@
389
  16138 1 0
390
  16139 1 0
391
  17140 1 0
392
- 18141 1 6
393
  21142 1 0
394
  21143 1 0
395
  23144 1 0
@@ -398,7 +398,7 @@
398
  26147 1 0
399
  28148 1 0
400
  29149 1 0
401
- 30150 1 6
402
  33151 1 0
403
  33152 1 0
404
  34153 1 0
@@ -441,7 +441,7 @@
441
  71190 1 0
442
  71191 1 0
443
  72192 1 0
444
- 73193 1 6
445
  76194 1 0
446
  76195 1 0
447
  77196 1 0
@@ -482,7 +482,7 @@
482
  108231 1 0
483
  108232 1 0
484
  109233 1 0
485
- 110234 1 6
486
  111235 1 0
487
  113236 1 0
488
  113237 1 0
 
2
  RDKit 3D
3
 
4
  246247 0 0 0 0 0 0 0 0999 V2000
5
+ 3.3561 -10.5620 5.4488 N 0 0 0 0 0 4 0 0 0 0 0 0
6
+ 1.8671 -10.5228 5.2424 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ 1.5782 -9.7659 3.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 2.5283 -9.3960 3.2385 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 1.2320 -9.8578 6.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 0.2640 -9.6025 3.5763 N 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -0.1291 -8.7207 2.4671 C 0 0 2 0 0 0 0 0 0 0 0 0
12
+ -0.8969 -7.5207 3.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -1.2384 -7.5165 4.2581 O 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -0.9913 -9.4604 1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -2.1872 -10.2178 2.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -3.2972 -10.4443 1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -3.9791 -9.1741 0.7468 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -4.2720 -8.6507 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -4.0982 -9.3192 -1.5849 N 0 0 0 0 0 4 0 0 0 0 0 0
20
+ -4.7353 -7.4115 -0.4965 N 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -1.2015 -6.5024 2.2004 N 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -1.8854 -5.2689 2.6375 C 0 0 2 0 0 0 0 0 0 0 0 0
23
+ -3.0532 -5.0564 1.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -3.8701 -5.9609 1.4317 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -0.8436 -4.1514 2.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -1.1676 -2.9656 3.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -0.8986 -1.6765 3.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -1.5732 -3.1110 4.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -1.0111 -0.5697 3.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -1.7103 -1.9937 5.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -1.4116 -0.7316 5.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -1.5004 0.3817 6.0886 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -3.1327 -3.8584 0.9595 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -4.1599 -3.6020 -0.0627 C 0 0 2 0 0 0 0 0 0 0 0 0
35
+ -3.6717 -4.1821 -1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -3.9285 -5.3457 -1.7232 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -4.5604 -2.1281 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -5.3241 -1.7512 0.9996 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.8297 -3.3958 -2.1751 N 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -1.9142 -3.9881 -3.1609 C 0 0 2 0 0 0 0 0 0 0 0 0
41
+ -1.0467 -2.8900 -3.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -1.1717 -2.5561 -5.0152 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -2.5425 -4.8743 -4.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -3.6415 -4.2078 -5.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -3.7001 -4.8465 -6.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -4.3782 -4.0049 -7.4514 N 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -3.8023 -2.9671 -8.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -2.6028 -2.4829 -7.7473 N 0 0 0 0 0 4 0 0 0 0 0 0
49
+ -4.4632 -2.3959 -9.1007 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -0.1468 -2.2714 -2.9892 N 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 1.1407 -2.9450 -2.7736 C 0 0 2 0 0 0 0 0 0 0 0 0
52
+ 1.8409 -2.2324 -1.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 2.6935 -1.3628 -1.7079 O 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 1.9871 -3.0125 -4.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 3.1749 -3.9782 -3.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 2.7837 -5.2724 -3.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 1.6977 -5.8099 -3.6397 O 0 0 0 0 0 1 0 0 0 0 0 0
58
+ 3.5022 -5.6027 -2.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 1.3081 -2.5762 -0.3518 N 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 2.1394 -2.4817 0.8566 C 0 0 2 0 0 0 0 0 0 0 0 0
61
+ 2.4872 -1.0970 1.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 2.8392 -1.0280 2.6570 O 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 3.3570 -3.4249 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 3.0618 -4.8726 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 1.9435 -5.5652 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 0.7569 -5.2384 0.5036 O 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 2.3021 -6.6254 -0.3359 N 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 2.4534 0.0132 0.6627 N 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 2.9776 1.3049 1.1219 C 0 0 2 0 0 0 0 0 0 0 0 0
70
+ 1.8392 2.2773 1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 0.8812 1.9063 2.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 3.9700 1.8923 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 5.3748 1.2531 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 6.0417 1.0496 1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 5.4021 -0.0368 -0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 2.0629 3.6263 1.4020 N 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 1.4829 4.6904 2.2260 C 0 0 2 0 0 0 0 0 0 0 0 0
78
+ 0.1294 5.1645 1.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -0.7070 4.3577 1.2160 O 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 2.5199 5.8144 2.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 3.8931 5.3668 2.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 4.8377 6.5707 3.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 3.7924 4.7186 4.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -1.2796 6.8339 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -0.1302 6.5270 1.6501 N 0 0 0 0 0 0 0 0 0 0 0 0
86
+ -2.1701 6.2665 -1.0962 O 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -1.3455 7.1560 1.0529 C 0 0 1 0 0 0 0 0 0 0 0 0
88
+ -1.2169 8.7047 1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -3.6053 9.6793 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -3.8661 10.1913 2.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -2.1229 9.6236 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -2.6241 6.6442 1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
93
+ -0.1111 7.2881 -1.0658 N 0 0 0 0 0 0 0 0 0 0 0 0
94
+ 0.1972 6.9778 -2.4553 C 0 0 2 0 0 0 0 0 0 0 0 0
95
+ 0.9008 5.6020 -2.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
96
+ 1.4494 5.1112 -1.4861 O 0 0 0 0 0 0 0 0 0 0 0 0
97
+ 1.0126 8.0848 -3.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ 2.3829 8.3400 -2.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ 3.5258 7.8105 -3.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 2.5366 9.1224 -1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
101
+ 4.7902 8.0133 -2.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
102
+ 3.8061 9.3275 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
103
+ 4.9279 8.7652 -1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
104
+ 0.7925 4.9296 -3.6809 N 0 0 0 0 0 0 0 0 0 0 0 0
105
+ 1.3855 3.6093 -3.9112 C 0 0 2 0 0 0 0 0 0 0 0 0
106
+ 0.8959 2.5424 -2.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ 1.5573 1.5762 -2.5349 O 0 0 0 0 0 0 0 0 0 0 0 0
108
+ 2.8924 3.6093 -4.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ 3.7839 4.0727 -3.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
110
+ 5.2499 3.8342 -3.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
111
+ 5.6870 3.3713 -4.3712 O 0 0 0 0 0 0 0 0 0 0 0 0
112
+ 6.0819 4.1973 -2.3120 N 0 0 0 0 0 0 0 0 0 0 0 0
113
+ -0.4432 2.6682 -2.5562 N 0 0 0 0 0 0 0 0 0 0 0 0
114
+ -1.0175 1.8112 -1.5260 C 0 0 2 0 0 0 0 0 0 0 0 0
115
+ -1.2584 0.4309 -2.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ -1.8980 -0.4812 -1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0
117
+ -2.3251 2.4226 -1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ -2.7603 1.8359 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ -3.7072 2.7869 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ -3.9086 2.4157 2.4748 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ -2.9381 2.3943 3.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
122
+ -1.7063 2.8260 3.1667 N 0 0 0 0 0 4 0 0 0 0 0 0
123
+ -3.2203 1.9146 4.6174 N 0 0 0 0 0 0 0 0 0 0 0 0
124
+ 3.7384 -9.6089 5.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
125
+ 3.6581 -11.1036 6.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
126
+ 3.7939 -10.9716 4.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
127
+ 1.5456 -11.5636 5.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
128
+ 0.1397 -9.9472 6.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
129
+ 1.5713 -10.3209 7.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
130
+ 1.4703 -8.7909 6.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
131
+ -0.4442 -9.6653 4.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
132
+ 0.7643 -8.3209 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
133
+ -0.3673 -10.1843 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
134
+ -1.3432 -8.7409 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
135
+ -1.8366 -11.1853 2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ -2.5986 -9.6664 2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ -4.0436 -11.1341 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ -2.8826 -10.8715 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ -4.2271 -8.5711 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ -4.3027 -8.8731 -2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ -3.7998 -10.2818 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ -4.7335 -6.8611 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ -4.7056 -6.8248 0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ -0.6531 -6.4198 1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ -2.3562 -5.4570 3.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ -0.6119 -3.7901 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ 0.0944 -4.5642 3.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ -0.5311 -1.5193 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ -1.7435 -4.1003 5.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ -0.7247 0.4042 3.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ -2.0167 -2.1300 6.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ -1.2994 0.0813 7.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ -2.5578 -3.0769 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ -5.0574 -4.1751 0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ -5.1695 -1.9471 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ -3.6905 -1.4738 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ -5.8533 -0.9706 0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ -2.5639 -2.4773 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ -1.2330 -4.6286 -2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ -2.9369 -5.8014 -3.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ -1.7254 -5.1982 -4.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ -4.6104 -4.3133 -4.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ -3.4829 -3.1278 -5.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ -2.7074 -5.0799 -6.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ -4.2402 -5.8010 -6.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ -5.2792 -4.3300 -7.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ -2.1636 -1.7277 -8.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ -2.0769 -2.8211 -6.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ -4.0656 -1.6233 -9.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ -5.3531 -2.7702 -9.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ -0.5485 -2.0779 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ 0.8752 -3.9436 -2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ 1.3594 -3.3323 -4.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ 2.3553 -2.0150 -4.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ 4.0125 -3.5140 -3.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ 3.5223 -4.2052 -4.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ 0.7706 -3.4392 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ 1.4770 -2.8854 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ 3.7786 -3.4289 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ 4.1587 -3.0541 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ 2.7866 -4.8994 2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ 3.9809 -5.4623 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ 1.5997 -6.8901 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ 3.1465 -6.4269 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ 2.4229 -0.1582 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ 3.5319 1.1385 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ 4.1621 2.9441 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ 3.5125 1.8704 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ 5.9981 1.9716 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ 5.9766 1.9572 1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ 5.5874 0.2253 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ 7.1023 0.8141 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ 4.9074 0.1025 -1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ 6.4354 -0.3364 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ 4.9209 -0.8607 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ 2.3872 3.8986 0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ 1.2246 4.2652 3.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ 2.1149 6.5586 3.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ 2.6728 6.3313 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ 4.3399 4.6357 2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ 4.4518 7.3430 3.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ 5.8271 6.2728 3.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ 4.9656 7.0192 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ 3.3331 5.3973 5.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ 3.1994 3.7982 4.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ 4.7870 4.4485 4.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ 0.4516 7.1337 2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ -1.3182 8.9499 2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ -0.1879 8.9997 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ -4.0824 8.7063 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ -4.1079 10.3558 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ -3.4242 11.1827 2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ -3.4571 9.5207 2.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ -4.9446 10.2715 2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ -2.0390 9.3682 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ -1.7249 10.6435 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ -2.5448 5.6108 2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ -3.4863 6.6832 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ -2.8670 7.2200 2.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ 0.6916 7.3523 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ -0.7529 6.8692 -2.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ 1.1178 7.8499 -4.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ 0.4427 9.0243 -3.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ 3.4457 7.2389 -4.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ 1.6781 9.6005 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ 5.6686 7.6005 -3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ 3.9219 9.9481 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ 5.9155 8.9311 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ 0.5103 5.4515 -4.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ 0.9224 3.2883 -4.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ 3.0945 4.2401 -5.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ 3.1856 2.5884 -4.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ 3.5320 3.5525 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ 3.6596 5.1389 -2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ 7.0768 4.1167 -2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ 5.8059 4.8880 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ -0.7921 3.6213 -2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ -0.2716 1.7054 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ -0.7733 0.2567 -3.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ -2.1738 3.4960 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ -3.1273 2.2918 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ -1.8830 1.6164 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ -3.2652 0.8744 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ -3.3671 3.8212 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ -4.6916 2.7712 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ -4.8449 2.1975 2.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ -1.4355 3.2368 2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ -0.9373 2.6724 3.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ -2.4649 1.7041 5.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ -4.1287 1.5489 4.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
251
  2 1 1 0
252
  3 2 1 0
253
  2 5 1 0
 
331
  80 82 2 0
332
  83 80 1 0
333
  80 89 1 0
334
+ 83 81 1 1
335
  84 83 1 0
336
  83 88 1 0
337
  87 84 1 0
 
371
  1120 1 0
372
  1121 1 0
373
  1122 1 0
374
+ 2123 1 6
375
  5124 1 0
376
  5125 1 0
377
  5126 1 0
378
  6127 1 0
379
+ 7128 1 6
380
  10129 1 0
381
  10130 1 0
382
  11131 1 0
 
389
  16138 1 0
390
  16139 1 0
391
  17140 1 0
392
+ 18141 1 1
393
  21142 1 0
394
  21143 1 0
395
  23144 1 0
 
398
  26147 1 0
399
  28148 1 0
400
  29149 1 0
401
+ 30150 1 1
402
  33151 1 0
403
  33152 1 0
404
  34153 1 0
 
441
  71190 1 0
442
  71191 1 0
443
  72192 1 0
444
+ 73193 1 1
445
  76194 1 0
446
  76195 1 0
447
  77196 1 0
 
482
  108231 1 0
483
  108232 1 0
484
  109233 1 0
485
+ 110234 1 1
486
  111235 1 0
487
  113236 1 0
488
  113237 1 0
5zk5/5zk5_input_conf_3.sdf CHANGED
@@ -2,252 +2,252 @@
2
  RDKit 3D
3
 
4
  246247 0 0 0 0 0 0 0 0999 V2000
5
- 2.5363 -1.7972 5.4729 N 0 0 0 0 0 4 0 0 0 0 0 0
6
- 2.4616 -3.1320 6.1705 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- 2.0360 -4.1919 5.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 1.7455 -3.8479 4.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- 1.4963 -3.0217 7.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 2.0739 -5.4959 5.5721 N 0 0 0 0 0 0 0 0 0 0 0 0
11
- 1.7255 -6.6230 4.6924 C 0 0 2 0 0 0 0 0 0 0 0 0
12
- 0.2596 -7.0401 4.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -0.0967 -8.2042 5.1254 O 0 0 0 0 0 0 0 0 0 0 0 0
14
- 2.7547 -7.7457 4.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 2.5152 -9.0638 4.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 2.2506 -8.9270 2.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.3776 -8.3584 1.8856 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- 4.4547 -9.1503 1.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 4.6135 -9.3159 0.2751 N 0 0 0 0 0 4 0 0 0 0 0 0
20
- 5.2361 -9.8205 2.3652 N 0 0 0 0 0 0 0 0 0 0 0 0
21
- -0.6529 -5.9953 4.9386 N 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.0792 -6.3212 4.8037 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- -2.4062 -6.2303 3.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -1.5358 -5.9742 2.4661 O 0 0 0 0 0 0 0 0 0 0 0 0
25
- -2.9508 -5.3958 5.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -2.7711 -5.7101 7.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -3.1946 -6.9486 7.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -2.1732 -4.7872 8.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -3.0026 -7.2606 9.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- -1.9955 -5.0985 9.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -2.4035 -6.3365 9.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -2.2352 -6.6984 11.1492 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- -3.7029 -6.4700 2.9279 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- -4.0209 -6.9635 1.5750 C 0 0 1 0 0 0 0 0 0 0 0 0
35
- -3.9835 -5.9836 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -4.7116 -6.1315 -0.6014 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- -5.4141 -7.6278 1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
38
- -5.5115 -8.4423 2.7825 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -2.9845 -5.0415 0.3883 N 0 0 0 0 0 0 0 0 0 0 0 0
40
- -2.6319 -4.2775 -0.8126 C 0 0 1 0 0 0 0 0 0 0 0 0
41
- -1.1861 -3.7599 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- -0.5120 -4.0469 0.3554 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- -3.6879 -3.2085 -1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- -3.9937 -2.2557 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- -5.4609 -1.8025 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- -5.7019 -1.0029 1.2111 N 0 0 0 0 0 0 0 0 0 0 0 0
47
- -5.2520 0.2744 1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- -4.8863 0.9543 0.2553 N 0 0 0 0 0 4 0 0 0 0 0 0
49
- -5.0711 0.6604 2.5615 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- -0.6223 -3.0575 -1.6842 N 0 0 0 0 0 0 0 0 0 0 0 0
51
- 0.8378 -2.9423 -1.7858 C 0 0 1 0 0 0 0 0 0 0 0 0
52
- 1.2308 -1.5225 -2.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
53
- 0.4034 -0.6741 -2.5920 O 0 0 0 0 0 0 0 0 0 0 0 0
54
- 1.3081 -4.0196 -2.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
55
- 2.7873 -4.3906 -2.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
56
- 3.2329 -4.8884 -1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
57
- 3.6368 -3.8800 -0.5702 O 0 0 0 0 0 1 0 0 0 0 0 0
58
- 3.2350 -6.0481 -1.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- 2.5926 -1.3051 -2.2980 N 0 0 0 0 0 0 0 0 0 0 0 0
60
- 3.2181 -0.0791 -2.8067 C 0 0 1 0 0 0 0 0 0 0 0 0
61
- 3.2291 0.9415 -1.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- 3.8061 0.6674 -0.5917 O 0 0 0 0 0 0 0 0 0 0 0 0
63
- 2.6537 0.4110 -4.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- 3.5973 1.4317 -4.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
65
- 4.3387 0.8243 -5.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
66
- 4.0721 -0.2685 -6.4756 O 0 0 0 0 0 0 0 0 0 0 0 0
67
- 5.3324 1.5938 -6.5122 N 0 0 0 0 0 0 0 0 0 0 0 0
68
- 2.4900 2.0916 -1.8019 N 0 0 0 0 0 0 0 0 0 0 0 0
69
- 2.2570 3.0058 -0.6786 C 0 0 1 0 0 0 0 0 0 0 0 0
70
- 1.1045 2.5011 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
71
- 0.7666 3.1105 1.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
72
- 1.8772 4.3995 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- 2.8238 5.5334 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- 2.6434 5.9313 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- 2.5620 6.7563 -1.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
76
- 0.4861 1.3489 -0.2269 N 0 0 0 0 0 0 0 0 0 0 0 0
77
- -0.9215 1.0733 -0.0007 C 0 0 1 0 0 0 0 0 0 0 0 0
78
- -1.7327 1.9265 -1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
79
- -2.5539 2.7645 -0.6804 O 0 0 0 0 0 0 0 0 0 0 0 0
80
- -1.4527 1.2233 1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- -0.9575 0.2455 2.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- -0.7799 -1.2023 2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
83
- 0.2896 0.7456 3.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
84
- -1.8801 3.8197 -3.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
85
- -1.4005 1.6430 -2.3337 N 0 0 0 0 0 0 0 0 0 0 0 0
86
- -1.0290 4.3641 -2.7608 O 0 0 0 0 0 0 0 0 0 0 0 0
87
- -2.0981 2.2620 -3.4761 C 0 0 1 0 0 0 0 0 0 0 0 0
88
- -3.6158 1.9202 -3.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- -5.4518 0.2531 -3.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- -5.7890 -1.1989 -4.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- -3.9580 0.4332 -3.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- -1.4361 1.7515 -4.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
93
- -2.6493 4.5465 -4.3623 N 0 0 0 0 0 0 0 0 0 0 0 0
94
- -2.6481 6.0152 -4.4391 C 0 0 1 0 0 0 0 0 0 0 0 0
95
- -1.3427 6.5041 -5.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
96
- -0.6978 5.7781 -5.8671 O 0 0 0 0 0 0 0 0 0 0 0 0
97
- -3.0198 6.6914 -3.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- -4.4574 6.4128 -2.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- -5.5059 7.1688 -3.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- -4.7681 5.3961 -1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
101
- -6.8254 6.9133 -2.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
102
- -6.0956 5.1400 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
103
- -7.1228 5.8978 -1.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
104
- -1.0216 7.8367 -4.9801 N 0 0 0 0 0 0 0 0 0 0 0 0
105
- 0.1639 8.4052 -5.6134 C 0 0 1 0 0 0 0 0 0 0 0 0
106
- 0.8815 9.2038 -4.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- 0.2524 9.7115 -3.5673 O 0 0 0 0 0 0 0 0 0 0 0 0
108
- -0.2662 9.3387 -6.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- 0.8413 9.6012 -7.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
110
- 0.9073 8.4628 -8.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
111
- -0.0186 8.1944 -9.5245 O 0 0 0 0 0 0 0 0 0 0 0 0
112
- 2.0768 7.7536 -8.7838 N 0 0 0 0 0 0 0 0 0 0 0 0
113
- 2.2431 9.3601 -4.6257 N 0 0 0 0 0 0 0 0 0 0 0 0
114
- 3.0077 9.9456 -3.5105 C 0 0 2 0 0 0 0 0 0 0 0 0
115
- 2.8548 11.4624 -3.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- 3.5332 12.2353 -2.8517 O 0 0 0 0 0 0 0 0 0 0 0 0
117
- 4.4728 9.5042 -3.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- 5.2602 9.7819 -2.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- 6.5570 8.9811 -2.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- 7.3331 9.2880 -1.0711 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- 8.2410 8.4043 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
122
- 8.3560 7.1917 -1.0003 N 0 0 0 0 0 4 0 0 0 0 0 0
123
- 9.0131 8.9422 0.3632 N 0 0 0 0 0 0 0 0 0 0 0 0
124
- 1.6022 -1.3869 5.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
125
- 2.8609 -1.9557 4.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
126
- 3.1445 -1.1157 5.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
127
- 3.4764 -3.3576 6.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
128
- 0.5253 -2.6282 7.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
129
- 1.8978 -2.3647 8.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
130
- 1.3042 -3.9986 7.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
131
- 2.1278 -5.7134 6.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
132
- 1.7615 -6.2882 3.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
133
- 2.8389 -7.9784 5.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
134
- 3.7357 -7.3663 4.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
135
- 1.6736 -9.6075 4.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- 3.3713 -9.7081 4.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- 1.3785 -8.2858 2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- 1.9853 -9.9081 2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- 2.9780 -8.1037 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- 4.7014 -8.4535 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- 5.4011 -9.9250 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- 5.0988 -9.6588 3.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- -0.3463 -5.2032 4.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- -2.2518 -7.3605 5.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- -4.0043 -5.4986 5.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- -2.6935 -4.3469 5.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- -3.6664 -7.6904 7.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- -1.8536 -3.8173 7.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- -3.3077 -8.2268 9.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- -1.5414 -4.3678 10.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- -1.8787 -5.9587 11.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- -4.2986 -6.9118 3.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- -3.2826 -7.7446 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- -5.5587 -8.2696 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- -6.2223 -6.8912 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- -6.3744 -8.8978 2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- -2.2473 -5.1398 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- -2.5932 -4.9949 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- -3.3718 -2.6187 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- -4.6057 -3.7237 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- -3.3393 -1.3835 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- -3.7553 -2.7154 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- -6.1117 -2.6853 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- -5.6821 -1.2376 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- -6.6564 -1.0992 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- -4.5297 1.8810 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- -5.1211 -0.1421 3.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- -4.1521 1.0842 2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- -1.1735 -2.7812 -2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- 1.2671 -3.0882 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- 1.0660 -3.6933 -3.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- 0.7376 -4.9418 -2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- 2.9640 -5.2059 -3.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- 3.4364 -3.5779 -3.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- 3.9439 -4.3310 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- 3.1663 -1.8363 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- 4.2677 -0.3552 -2.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- 1.6702 0.8729 -4.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- 2.4714 -0.4574 -4.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- 4.3240 1.8049 -4.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- 3.0091 2.2694 -5.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- 5.8375 2.2390 -5.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- 5.8899 1.1094 -7.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- 1.8692 2.2214 -2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- 3.1685 3.0337 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- 1.8304 4.3723 -2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- 0.8650 4.6712 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- 3.8643 5.2203 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- 1.6525 6.3681 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- 3.4115 6.6541 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- 2.7676 5.0812 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- 2.7516 6.5382 -2.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- 3.2220 7.5788 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- 1.5256 7.1041 -1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- 0.7812 1.0698 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- -1.0711 0.0381 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- -2.5223 1.0446 1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- -1.3811 2.2578 1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- -1.7607 0.2410 3.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- 0.2696 -1.4480 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- -1.3341 -1.4157 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- -1.1730 -1.8728 2.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- 0.4722 0.1230 4.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- 0.1612 1.7758 3.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- 1.1712 0.6983 2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- -0.9260 0.7550 -2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- -4.0982 2.3482 -2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- -4.0927 2.4140 -4.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- -5.7426 0.8532 -4.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- -6.0323 0.6096 -2.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- -6.8467 -1.2921 -4.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- -5.1984 -1.5804 -4.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- -5.5899 -1.8266 -3.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- -3.6842 -0.0738 -2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- -3.3979 -0.0475 -4.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- -0.4262 2.1584 -4.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- -2.0005 2.0431 -5.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- -1.3348 0.6585 -4.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- -3.1993 4.0681 -5.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- -3.4377 6.2538 -5.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- -2.3438 6.4016 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- -2.9380 7.7780 -3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- -5.2867 7.9628 -3.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- -3.9724 4.8013 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- -7.6284 7.5118 -3.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- -6.3208 4.3496 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- -8.1529 5.6991 -1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- -1.4461 8.4149 -4.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- 0.8215 7.6047 -5.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -0.5974 10.2946 -6.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- -1.1410 8.9099 -7.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- 1.8040 9.7903 -7.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- 0.5892 10.5019 -8.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- 2.0694 6.8784 -9.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- 2.8055 7.9141 -8.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- 2.7414 8.7332 -5.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- 2.5386 9.6058 -2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- 2.0248 11.8600 -4.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- 4.5035 8.4240 -3.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- 4.9723 9.9978 -4.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- 5.4882 10.8502 -2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- 4.6615 9.5098 -1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- 6.3006 7.9157 -2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- 7.1546 9.2083 -3.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- 7.6323 10.2542 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- 9.1287 6.7422 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- 8.5768 9.6824 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- 9.4693 8.2813 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
251
  2 1 1 0
252
  3 2 1 0
253
  2 5 1 0
@@ -371,12 +371,12 @@
371
  1120 1 0
372
  1121 1 0
373
  1122 1 0
374
- 2123 1 1
375
  5124 1 0
376
  5125 1 0
377
  5126 1 0
378
  6127 1 0
379
- 7128 1 6
380
  10129 1 0
381
  10130 1 0
382
  11131 1 0
@@ -403,7 +403,7 @@
403
  33152 1 0
404
  34153 1 0
405
  35154 1 0
406
- 36155 1 6
407
  39156 1 0
408
  39157 1 0
409
  40158 1 0
@@ -422,7 +422,7 @@
422
  51171 1 0
423
  51172 1 0
424
  55173 1 0
425
- 56174 1 6
426
  59175 1 0
427
  59176 1 0
428
  60177 1 0
@@ -430,7 +430,7 @@
430
  63179 1 0
431
  63180 1 0
432
  64181 1 0
433
- 65182 1 1
434
  68183 1 0
435
  68184 1 0
436
  69185 1 0
@@ -465,7 +465,7 @@
465
  88214 1 0
466
  88215 1 0
467
  89216 1 0
468
- 90217 1 6
469
  93218 1 0
470
  93219 1 0
471
  95220 1 0
@@ -482,7 +482,7 @@
482
  108231 1 0
483
  108232 1 0
484
  109233 1 0
485
- 110234 1 1
486
  111235 1 0
487
  113236 1 0
488
  113237 1 0
 
2
  RDKit 3D
3
 
4
  246247 0 0 0 0 0 0 0 0999 V2000
5
+ -2.8406 -1.3357 3.0572 N 0 0 0 0 0 4 0 0 0 0 0 0
6
+ -1.5104 -0.6721 3.0177 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -0.7526 -1.0762 1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -0.3659 -2.2375 1.5694 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -0.7316 -1.0628 4.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -0.6833 -0.0952 0.7707 N 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -0.0561 -0.3720 -0.5126 C 0 0 2 0 0 0 0 0 0 0 0 0
12
+ 0.6695 0.8480 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 0.1606 1.9659 -1.1609 O 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -1.1141 -0.7716 -1.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -1.5417 -2.2438 -1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -0.3779 -3.1963 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -0.3810 -3.8625 -3.0550 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 0.4732 -4.8824 -3.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 1.1009 -5.5496 -2.3608 N 0 0 0 0 0 4 0 0 0 0 0 0
20
+ 0.7731 -5.1427 -4.6038 N 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.8640 0.4720 -1.6983 N 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 2.5242 1.4155 -2.6040 C 0 0 2 0 0 0 0 0 0 0 0 0
23
+ 1.5426 1.7538 -3.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 0.5641 1.0508 -4.0562 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 3.8139 0.7903 -3.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 4.6664 1.7391 -3.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 4.7362 1.6110 -5.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 5.3206 2.8124 -3.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 5.4142 2.5587 -6.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 6.0030 3.7591 -4.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 6.0317 3.6294 -5.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 6.6639 4.5417 -6.2546 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 1.8588 2.9059 -4.4918 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 0.8329 3.8295 -4.9850 C 0 0 2 0 0 0 0 0 0 0 0 0
35
+ 0.6176 4.8041 -3.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 1.5793 5.2355 -3.1564 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -0.4311 3.1875 -5.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -1.3048 4.2008 -6.1236 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.6545 5.2539 -3.5810 N 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -1.0143 5.9952 -2.3827 C 0 0 2 0 0 0 0 0 0 0 0 0
41
+ -2.3808 5.4637 -1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -3.1035 4.8505 -2.7030 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -0.9581 7.5072 -2.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -2.0224 8.1373 -3.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -2.2429 7.5323 -4.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -1.1179 7.3872 -5.8595 N 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 0.0282 8.0501 -6.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 0.4573 9.0637 -5.2787 N 0 0 0 0 0 4 0 0 0 0 0 0
49
+ 0.7891 7.6975 -7.0729 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -2.6660 5.7109 -0.5905 N 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -3.9046 5.3464 0.1457 C 0 0 2 0 0 0 0 0 0 0 0 0
52
+ -3.4750 5.1459 1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -4.0655 5.6442 2.5748 O 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -4.5632 4.0667 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -5.8585 3.6566 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -6.0610 2.1508 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -6.8166 1.6877 1.2459 O 0 0 0 0 0 1 0 0 0 0 0 0
58
+ -5.4704 1.4536 -0.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -2.4362 4.2576 1.7907 N 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -1.8937 3.8348 3.0783 C 0 0 2 0 0 0 0 0 0 0 0 0
61
+ -0.5651 3.1169 2.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -0.2475 2.8921 1.5534 O 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -2.8401 2.9810 3.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -3.9097 2.2331 3.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -4.5127 1.0843 3.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -3.9373 0.4540 4.7832 O 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -5.6864 0.6056 3.3935 N 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 0.2915 2.8316 3.7779 N 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 1.7407 2.9894 3.4958 C 0 0 2 0 0 0 0 0 0 0 0 0
70
+ 2.3796 1.8890 2.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 2.8733 2.1543 1.4987 O 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 2.4998 3.1026 4.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 4.0247 3.2790 4.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 4.4166 4.6761 4.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 4.6648 2.9893 6.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 2.5152 0.6271 3.1725 N 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 3.7120 -0.1709 2.7947 C 0 0 2 0 0 0 0 0 0 0 0 0
78
+ 3.3849 -1.2053 1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 3.1732 -0.8452 0.5113 O 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 4.3907 -0.6925 4.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 5.8427 -1.1848 3.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 6.8170 -0.0731 3.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 6.3197 -1.8036 5.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 2.6945 -4.9161 1.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 3.1965 -2.5164 2.0632 N 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 3.0745 -6.0835 1.6238 O 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 3.5516 -3.7050 1.1997 C 0 0 1 0 0 0 0 0 0 0 0 0
88
+ 5.0629 -3.9653 1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 7.2251 -5.1495 0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 7.9334 -6.2898 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ 5.7490 -5.0528 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ 3.2270 -3.5109 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 1.3952 -4.6211 2.0282 N 0 0 0 0 0 0 0 0 0 0 0 0
94
+ 0.4396 -5.6679 2.4395 C 0 0 2 0 0 0 0 0 0 0 0 0
95
+ -0.5495 -5.9447 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -0.1801 -5.8962 0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
97
+ -0.1936 -5.2637 3.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ 0.7508 -5.4869 4.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ 0.8454 -6.7655 5.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 1.5460 -4.4481 5.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
101
+ 1.7077 -7.0052 6.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
102
+ 2.4130 -4.6879 6.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
103
+ 2.4927 -5.9669 7.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
104
+ -1.8277 -6.3491 1.5934 N 0 0 0 0 0 0 0 0 0 0 0 0
105
+ -2.9177 -6.2661 0.6201 C 0 0 2 0 0 0 0 0 0 0 0 0
106
+ -3.5108 -4.8286 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ -3.0827 -3.9872 1.5201 O 0 0 0 0 0 0 0 0 0 0 0 0
108
+ -3.9883 -7.3371 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ -3.9083 -8.5634 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
110
+ -3.9602 -8.1956 -1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
111
+ -4.3632 -7.1065 -1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0
112
+ -3.4176 -9.1317 -2.2987 N 0 0 0 0 0 0 0 0 0 0 0 0
113
+ -4.5777 -4.5773 -0.1137 N 0 0 0 0 0 0 0 0 0 0 0 0
114
+ -5.0635 -3.2305 -0.4207 C 0 0 2 0 0 0 0 0 0 0 0 0
115
+ -5.1306 -2.3690 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ -4.4494 -1.3345 0.9792 O 0 0 0 0 0 0 0 0 0 0 0 0
117
+ -6.4637 -3.3462 -1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ -7.0953 -2.0349 -1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ -6.3919 -1.4296 -2.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ -5.5608 -0.2949 -2.3782 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ -4.9785 0.5500 -3.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
122
+ -4.9485 0.3224 -4.5629 N 0 0 0 0 0 4 0 0 0 0 0 0
123
+ -4.4511 1.6792 -2.7742 N 0 0 0 0 0 0 0 0 0 0 0 0
124
+ -3.4203 -1.0729 2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
125
+ -2.7628 -2.3682 3.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
126
+ -3.3770 -1.0540 3.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
127
+ -1.6746 0.4004 2.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
128
+ -1.0751 -0.4722 5.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
129
+ -0.8357 -2.1244 4.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
130
+ 0.3340 -0.8548 4.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
131
+ -0.7767 0.9028 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
132
+ 0.6762 -1.1652 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
133
+ -0.7369 -0.5697 -2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
134
+ -2.0112 -0.1473 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
135
+ -1.9995 -2.4428 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ -2.3112 -2.3937 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ 0.5769 -2.6595 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ -0.3923 -3.9324 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ -0.8923 -3.4605 -3.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ 0.6415 -5.7254 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ 1.8667 -6.1634 -2.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ 1.4539 -5.8409 -4.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ 0.3284 -4.6661 -5.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ 2.4904 0.0561 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ 2.7183 2.3475 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ 4.4126 0.4019 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ 3.5627 -0.0897 -3.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ 4.2432 0.7816 -5.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ 5.2936 2.9222 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ 5.4681 2.4576 -7.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ 6.4967 4.5921 -3.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ 7.3324 5.0088 -5.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ 2.6557 3.4198 -4.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ 1.3053 4.4305 -5.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ -1.0223 2.6256 -4.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ -0.1512 2.5218 -6.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ -1.9129 3.7285 -6.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ -1.4363 4.8491 -4.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ -0.2922 5.7463 -1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ -1.0327 8.0162 -1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ 0.0349 7.7673 -3.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ -2.9842 8.1018 -2.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ -1.8014 9.2064 -3.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ -2.6854 6.5339 -4.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ -3.0124 8.1129 -5.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ -1.2058 6.5834 -6.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ 1.3014 9.5698 -5.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ -0.0593 9.4258 -4.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ 1.7877 7.6020 -6.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ 0.5915 8.2262 -7.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ -2.0263 6.3081 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ -4.5747 6.2110 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ -4.8219 4.1774 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ -3.8175 3.2580 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ -6.7041 4.1253 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ -5.8767 4.0354 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ -1.9338 3.9596 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ -1.6322 4.7434 3.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ -3.3530 3.6407 4.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ -2.2632 2.2943 4.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ -3.4948 1.8093 2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ -4.7179 2.9287 2.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ -6.2556 -0.0123 3.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ -6.2428 1.1060 2.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ 0.0159 3.2547 4.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ 1.8481 3.9370 2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ 2.2739 2.2124 5.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ 2.0834 3.9492 5.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ 4.4402 2.5532 4.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ 5.5049 4.7484 4.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ 3.9586 4.9132 3.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ 4.1069 5.4437 4.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ 4.4206 1.9770 6.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ 5.7540 3.0626 6.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ 4.3125 3.6853 6.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ 2.2339 0.5600 4.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ 4.4149 0.5213 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ 3.7719 -1.4697 4.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ 4.4016 0.1209 4.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ 5.8845 -1.9657 3.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ 6.8053 0.7533 4.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ 6.5863 0.3112 2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ 7.8388 -0.4675 3.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ 7.3024 -2.2680 5.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ 6.3912 -1.0453 6.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ 5.6297 -2.5842 5.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ 3.3303 -2.7356 3.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ 5.5991 -3.0280 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ 5.2199 -4.1880 2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ 7.3107 -5.2970 2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ 7.7337 -4.2033 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ 8.9689 -6.3579 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ 7.4481 -7.2462 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ 7.9398 -6.1428 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ 5.6689 -4.8279 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ 5.2800 -6.0273 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ 2.2215 -3.1085 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ 3.2728 -4.4613 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ 3.9291 -2.8235 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ 1.0285 -3.6966 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ 0.9769 -6.6121 2.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ -0.5228 -4.2204 3.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ -1.0842 -5.8446 4.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ 0.2375 -7.5867 5.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ 1.4886 -3.4445 5.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ 1.7747 -7.9941 7.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ 3.0292 -3.8938 6.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ 3.1704 -6.1542 7.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ -2.1468 -6.1388 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ -2.4868 -6.3605 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ -5.0005 -6.9215 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ -3.9523 -7.6446 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ -4.7826 -9.1896 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ -3.0241 -9.1540 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ -3.3546 -10.0985 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ -3.5851 -8.9794 -3.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ -4.7226 -5.2755 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ -4.3584 -2.7762 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ -5.7902 -2.7296 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ -7.1602 -3.7885 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ -6.4276 -4.0490 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ -8.1269 -2.2688 -1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ -7.1637 -1.3117 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ -5.7760 -2.1721 -3.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ -7.1659 -1.0402 -3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ -5.5300 0.0728 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ -4.6728 1.0535 -5.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ -5.1853 -0.5854 -4.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ -4.7312 1.8495 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ -3.9513 2.3819 -3.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
251
  2 1 1 0
252
  3 2 1 0
253
  2 5 1 0
 
371
  1120 1 0
372
  1121 1 0
373
  1122 1 0
374
+ 2123 1 6
375
  5124 1 0
376
  5125 1 0
377
  5126 1 0
378
  6127 1 0
379
+ 7128 1 1
380
  10129 1 0
381
  10130 1 0
382
  11131 1 0
 
403
  33152 1 0
404
  34153 1 0
405
  35154 1 0
406
+ 36155 1 1
407
  39156 1 0
408
  39157 1 0
409
  40158 1 0
 
422
  51171 1 0
423
  51172 1 0
424
  55173 1 0
425
+ 56174 1 1
426
  59175 1 0
427
  59176 1 0
428
  60177 1 0
 
430
  63179 1 0
431
  63180 1 0
432
  64181 1 0
433
+ 65182 1 6
434
  68183 1 0
435
  68184 1 0
436
  69185 1 0
 
465
  88214 1 0
466
  88215 1 0
467
  89216 1 0
468
+ 90217 1 1
469
  93218 1 0
470
  93219 1 0
471
  95220 1 0
 
482
  108231 1 0
483
  108232 1 0
484
  109233 1 0
485
+ 110234 1 6
486
  111235 1 0
487
  113236 1 0
488
  113237 1 0
5zk5/5zk5_input_conf_4.sdf CHANGED
@@ -2,252 +2,252 @@
2
  RDKit 3D
3
 
4
  246247 0 0 0 0 0 0 0 0999 V2000
5
- -4.1989 -0.8645 0.0465 N 0 0 0 0 0 4 0 0 0 0 0 0
6
- -2.9593 -1.3709 0.7045 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -3.1790 -2.7938 1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -4.2622 -3.3602 1.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- -2.5653 -0.3857 1.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -2.0750 -3.3912 1.8275 N 0 0 0 0 0 0 0 0 0 0 0 0
11
- -2.1781 -4.5158 2.7653 C 0 0 2 0 0 0 0 0 0 0 0 0
12
- -2.8958 -5.7295 2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -3.8845 -6.2552 2.6414 O 0 0 0 0 0 0 0 0 0 0 0 0
14
- -2.8307 -4.1130 4.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -2.1585 -2.9391 4.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -0.7669 -3.2624 5.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -0.1065 -2.0185 5.7443 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1.0779 -2.0443 6.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 1.4114 -0.8143 6.8430 N 0 0 0 0 0 4 0 0 0 0 0 0
20
- 1.7950 -3.0902 6.5902 N 0 0 0 0 0 0 0 0 0 0 0 0
21
- -2.3151 -6.2057 0.9755 N 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.8551 -7.4248 0.3548 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- -1.7746 -8.0806 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -1.7156 -9.2970 -0.6907 O 0 0 0 0 0 0 0 0 0 0 0 0
25
- -4.1050 -7.0900 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -5.0485 -8.2503 -0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -5.3190 -8.7421 -1.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -5.7119 -8.8234 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -6.2258 -9.7925 -2.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- -6.6148 -9.8716 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -6.8660 -10.3464 -1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -7.7669 -11.3606 -1.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- -0.9506 -7.2098 -1.2261 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- -0.0089 -7.8057 -2.1906 C 0 0 1 0 0 0 0 0 0 0 0 0
35
- 1.1518 -6.8777 -2.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- 2.2747 -7.3392 -2.8055 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- -0.6926 -8.3150 -3.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
38
- -2.1190 -8.2012 -3.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- 0.8529 -5.5495 -2.8579 N 0 0 0 0 0 0 0 0 0 0 0 0
40
- 1.8678 -4.7174 -3.5313 C 0 0 1 0 0 0 0 0 0 0 0 0
41
- 1.8103 -3.2082 -3.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 2.4327 -2.3572 -3.8354 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 1.9337 -4.9811 -5.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- 0.5954 -5.0137 -5.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- -0.2639 -3.7545 -5.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- 0.4685 -2.6153 -6.2374 N 0 0 0 0 0 0 0 0 0 0 0 0
47
- -0.0742 -1.3796 -6.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- -1.1891 -1.0372 -5.7410 N 0 0 0 0 0 4 0 0 0 0 0 0
49
- 0.7192 -0.5291 -6.9517 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- 1.1212 -2.8927 -2.0508 N 0 0 0 0 0 0 0 0 0 0 0 0
51
- 1.1145 -1.5174 -1.5504 C 0 0 1 0 0 0 0 0 0 0 0 0
52
- 0.9333 -1.5958 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
53
- 0.1093 -2.3395 0.5116 O 0 0 0 0 0 0 0 0 0 0 0 0
54
- 0.0027 -0.7101 -2.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
55
- 0.1131 0.7922 -1.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
56
- -1.2295 1.4372 -1.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
57
- -1.2830 2.6752 -2.2703 O 0 0 0 0 0 1 0 0 0 0 0 0
58
- -2.1583 0.9636 -1.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- 1.7849 -0.7896 0.7012 N 0 0 0 0 0 0 0 0 0 0 0 0
60
- 2.0621 -1.0471 2.1245 C 0 0 1 0 0 0 0 0 0 0 0 0
61
- 2.4261 0.2779 2.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- 1.8433 0.6445 3.8486 O 0 0 0 0 0 0 0 0 0 0 0 0
63
- 3.2008 -2.0752 2.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- 3.6257 -2.4242 3.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
65
- 4.9763 -3.1045 3.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
66
- 5.5955 -3.4184 2.6401 O 0 0 0 0 0 0 0 0 0 0 0 0
67
- 5.4860 -3.3478 4.8885 N 0 0 0 0 0 0 0 0 0 0 0 0
68
- 3.4943 0.9624 2.2779 N 0 0 0 0 0 0 0 0 0 0 0 0
69
- 4.1078 2.1176 2.9655 C 0 0 1 0 0 0 0 0 0 0 0 0
70
- 4.0927 3.3662 2.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
71
- 4.0945 4.5031 2.5298 O 0 0 0 0 0 0 0 0 0 0 0 0
72
- 5.5535 1.7369 3.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- 6.3498 2.8122 4.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- 7.7970 2.3482 4.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- 5.7259 3.1465 5.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
76
- 4.2724 3.1166 0.7217 N 0 0 0 0 0 0 0 0 0 0 0 0
77
- 4.4018 4.1983 -0.2535 C 0 0 1 0 0 0 0 0 0 0 0 0
78
- 3.1983 4.1297 -1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
79
- 2.4415 3.1572 -1.2641 O 0 0 0 0 0 0 0 0 0 0 0 0
80
- 5.7157 4.0535 -1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- 6.9945 4.1023 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- 7.1882 5.4595 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
83
- 8.2134 3.7788 -1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
84
- 0.8395 6.0255 -2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
85
- 3.1270 5.2147 -2.0849 N 0 0 0 0 0 0 0 0 0 0 0 0
86
- 1.0445 6.7407 -1.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
87
- 2.0227 5.4620 -3.0375 C 0 0 1 0 0 0 0 0 0 0 0 0
88
- 1.6649 4.2362 -3.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- 2.3974 2.4422 -5.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- 3.5274 1.9409 -6.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- 2.8337 3.6568 -4.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- 2.4470 6.6328 -3.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
93
- -0.4377 5.8027 -2.6629 N 0 0 0 0 0 0 0 0 0 0 0 0
94
- -1.5846 6.4072 -1.9799 C 0 0 1 0 0 0 0 0 0 0 0 0
95
- -1.9075 5.5386 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
96
- -2.4199 4.4177 -0.8325 O 0 0 0 0 0 0 0 0 0 0 0 0
97
- -2.8018 6.4704 -2.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- -3.9695 7.2093 -2.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- -3.9314 8.6037 -2.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- -5.0894 6.5111 -1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
101
- -4.9916 9.2829 -1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
102
- -6.1560 7.1941 -1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
103
- -6.1033 8.5778 -1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
104
- -1.4632 6.0679 0.4419 N 0 0 0 0 0 0 0 0 0 0 0 0
105
- -1.7686 5.4682 1.7303 C 0 0 1 0 0 0 0 0 0 0 0 0
106
- -3.2140 5.8788 2.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- -3.6295 7.0286 1.9812 O 0 0 0 0 0 0 0 0 0 0 0 0
108
- -0.7960 5.9916 2.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- -0.9094 5.2731 4.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
110
- -0.0067 5.9054 5.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
111
- 0.5603 6.9785 5.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
112
- 0.1161 5.1910 6.3259 N 0 0 0 0 0 0 0 0 0 0 0 0
113
- -4.0170 4.8375 2.5041 N 0 0 0 0 0 0 0 0 0 0 0 0
114
- -5.4220 5.0501 2.8207 C 0 0 2 0 0 0 0 0 0 0 0 0
115
- -5.5386 5.5663 4.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- -6.0618 4.9456 5.1708 O 0 0 0 0 0 0 0 0 0 0 0 0
117
- -6.2699 3.7985 2.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- -5.7540 2.5093 3.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- -6.6828 1.3292 2.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- -6.1574 0.1574 3.6004 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- -6.1299 -1.0759 3.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
122
- -6.0360 -1.3154 1.8004 N 0 0 0 0 0 4 0 0 0 0 0 0
123
- -6.0977 -2.0517 3.9883 N 0 0 0 0 0 0 0 0 0 0 0 0
124
- -4.0451 0.0460 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
125
- -4.9704 -0.7967 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
126
- -4.5546 -1.5370 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
127
- -2.2119 -1.4263 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
128
- -3.2295 -0.4552 2.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
129
- -1.5471 -0.5821 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
130
- -2.5938 0.6488 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
131
- -1.1653 -2.9330 1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
132
- -1.1473 -4.8407 2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
133
- -2.8516 -4.9807 4.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
134
- -3.8781 -3.8449 3.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
135
- -2.7956 -2.6325 5.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- -2.1070 -2.0696 4.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- -0.1525 -3.7658 4.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- -0.8631 -3.9322 6.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- -0.7379 -1.3577 6.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- 2.3482 -0.7235 7.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- 1.2523 -0.0934 6.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- 2.5952 -2.8547 7.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- -1.3624 -5.9288 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- -3.0772 -8.1264 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- -4.6876 -6.2952 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- -3.8088 -6.6728 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- -4.8406 -8.3055 -2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- -5.5394 -8.4468 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- -6.4283 -10.1558 -3.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- -7.1179 -10.3115 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- -7.8320 -11.6011 -2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- -1.3673 -6.3214 -1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- 0.4610 -8.6572 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- -0.3698 -7.7581 -4.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- -0.4333 -9.3674 -3.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- -2.4048 -8.9595 -2.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- -0.1207 -5.3020 -2.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- 2.8412 -5.0221 -3.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- 2.6029 -4.2579 -5.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- 2.4035 -5.9620 -5.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- -0.0009 -5.8609 -5.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- 0.8194 -5.2231 -6.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- -0.5833 -3.5711 -4.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- -1.1699 -3.9044 -6.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- 1.0103 -2.8162 -7.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- -1.3740 -0.0592 -5.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- 1.7038 -0.7040 -6.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- 0.5099 0.4554 -6.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- 0.8849 -3.6558 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- 2.0925 -1.0738 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- -0.9758 -1.1058 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- 0.0641 -0.8559 -3.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- 0.7151 1.0226 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- 0.6027 1.2625 -2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- -2.0153 3.1473 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- 2.4645 -0.2341 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- 1.1550 -1.4480 2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- 2.9006 -3.0000 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- 4.0625 -1.7000 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- 2.8895 -3.1011 4.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- 3.7074 -1.5275 4.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- 6.3710 -3.8328 4.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- 4.9493 -3.2320 5.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- 4.0837 0.4819 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- 3.5154 2.3503 3.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- 6.1080 1.4813 2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- 5.5260 0.8167 3.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- 6.3869 3.7285 3.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- 8.2792 2.1649 3.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- 8.3828 3.1125 4.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- 7.8465 1.4260 4.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- 5.6634 2.2604 6.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- 4.7201 3.5630 5.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- 6.3272 3.8971 5.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- 3.8882 2.2517 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- 4.3575 5.1693 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- 5.7740 4.8355 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- 5.6928 3.0998 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- 6.9382 3.3337 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- 7.2018 6.2703 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- 8.1366 5.4878 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- 6.3915 5.6663 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- 9.1287 3.7702 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- 8.3372 4.5165 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- 8.1108 2.7908 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- 3.5138 6.0675 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- 1.2247 3.4488 -3.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- 0.8798 4.5217 -4.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- 1.5396 2.7093 -6.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- 2.0717 1.6371 -4.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- 3.1833 1.1084 -7.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- 3.8819 2.7327 -7.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- 4.3721 1.5920 -5.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- 3.6531 3.3654 -4.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- 3.2276 4.4168 -5.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- 1.6807 6.8469 -4.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- 3.3902 6.4240 -4.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- 2.6040 7.5544 -3.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- -0.6049 4.9071 -3.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- -1.3060 7.4183 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- -2.5246 6.9754 -3.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- -3.1154 5.4598 -3.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- -3.0738 9.1777 -2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- -5.1488 5.4294 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- -4.9529 10.3632 -1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- -7.0258 6.6475 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- -6.9242 9.1093 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- -1.1603 7.0377 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- -1.6924 4.3774 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -0.9518 7.0702 2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- 0.2328 5.8850 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- -0.6315 4.2185 4.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- -1.9349 5.3241 4.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- -0.4937 4.4270 6.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- 0.6536 5.6276 7.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- -3.5622 3.9962 2.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- -5.8087 5.8576 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- -5.1201 6.5750 4.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- -7.3000 3.9848 2.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- -6.3103 3.6401 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- -4.7573 2.2625 2.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- -5.6520 2.6407 4.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- -6.7562 1.1615 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- -7.6941 1.5310 3.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- -6.2487 0.2014 4.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- -6.0254 -2.3518 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- -6.6548 -1.8925 4.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- -6.2357 -3.0020 3.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
251
  2 1 1 0
252
  3 2 1 0
253
  2 5 1 0
@@ -331,7 +331,7 @@
331
  80 82 2 0
332
  83 80 1 0
333
  80 89 1 0
334
- 83 81 1 1
335
  84 83 1 0
336
  83 88 1 0
337
  87 84 1 0
@@ -389,7 +389,7 @@
389
  16138 1 0
390
  16139 1 0
391
  17140 1 0
392
- 18141 1 1
393
  21142 1 0
394
  21143 1 0
395
  23144 1 0
@@ -398,7 +398,7 @@
398
  26147 1 0
399
  28148 1 0
400
  29149 1 0
401
- 30150 1 1
402
  33151 1 0
403
  33152 1 0
404
  34153 1 0
@@ -422,7 +422,7 @@
422
  51171 1 0
423
  51172 1 0
424
  55173 1 0
425
- 56174 1 1
426
  59175 1 0
427
  59176 1 0
428
  60177 1 0
@@ -474,7 +474,7 @@
474
  98223 1 0
475
  99224 1 0
476
  100225 1 0
477
- 101226 1 6
478
  104227 1 0
479
  104228 1 0
480
  105229 1 0
 
2
  RDKit 3D
3
 
4
  246247 0 0 0 0 0 0 0 0999 V2000
5
+ 0.5973 -7.6680 -6.1959 N 0 0 0 0 0 4 0 0 0 0 0 0
6
+ 0.3989 -6.5424 -7.1694 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ 0.1927 -5.1995 -6.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -0.8082 -4.5085 -6.5752 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -0.8355 -6.8906 -7.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 1.1723 -4.9068 -5.4786 N 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 0.8323 -4.4418 -4.1046 C 0 0 2 0 0 0 0 0 0 0 0 0
12
+ 0.2541 -5.6986 -3.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -0.2423 -6.6324 -4.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -0.1277 -3.2467 -4.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 0.3152 -2.0407 -4.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -0.7655 -1.4893 -5.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.5642 -0.4265 -5.1304 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -2.6647 0.0923 -5.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -3.1933 -0.4112 -6.8073 N 0 0 0 0 0 4 0 0 0 0 0 0
20
+ -3.2488 1.1493 -5.1423 N 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 0.3358 -5.7441 -2.0455 N 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 0.0883 -6.9875 -1.3100 C 0 0 2 0 0 0 0 0 0 0 0 0
23
+ -0.5509 -6.7349 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -1.4508 -7.4749 0.4677 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.3711 -7.8111 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 2.0651 -8.2886 -2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 3.2653 -7.6895 -2.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 1.5386 -9.3452 -3.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 3.9220 -8.1079 -3.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 2.1873 -9.7673 -4.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.3651 -9.1374 -4.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 3.9281 -9.5286 -5.7877 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 0.0488 -5.7752 0.8550 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -0.1916 -5.8206 2.2892 C 0 0 2 0 0 0 0 0 0 0 0 0
35
+ 0.0815 -4.4874 3.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -0.7724 -3.9723 3.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 0.6119 -6.9647 2.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 1.9900 -6.6484 3.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 1.3701 -3.9863 2.9158 N 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 1.8802 -3.1773 4.0271 C 0 0 2 0 0 0 0 0 0 0 0 0
41
+ 3.0481 -2.2791 3.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 3.9460 -1.8998 4.3206 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 2.3020 -4.1210 5.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.2256 -3.5463 6.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 3.3167 -2.5448 6.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 3.5123 -2.4314 8.3993 N 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 4.4380 -1.6332 8.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 5.1900 -0.8043 8.2157 N 0 0 0 0 0 4 0 0 0 0 0 0
49
+ 4.6140 -1.6477 10.2818 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 2.9269 -1.7759 2.2755 N 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 4.1247 -1.3222 1.5811 C 0 0 2 0 0 0 0 0 0 0 0 0
52
+ 3.9760 -0.1177 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 4.9493 0.3512 0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 4.7656 -2.4984 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 3.8620 -3.0350 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 3.1101 -4.3288 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 2.0789 -4.4909 -0.7229 O 0 0 0 0 0 1 0 0 0 0 0 0
58
+ 3.4895 -5.0682 0.9371 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 2.6999 0.3497 0.3633 N 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 2.4773 1.1281 -0.8557 C 0 0 2 0 0 0 0 0 0 0 0 0
61
+ 1.2042 2.0315 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 0.4476 2.2026 0.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 2.5141 0.1931 -2.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 3.7377 0.4564 -2.9853 C 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 3.9871 -0.6624 -3.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 3.1774 -1.5232 -4.2830 O 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 5.1915 -0.5842 -4.6153 N 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 1.0399 2.6866 -2.0724 N 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -0.0534 3.6101 -2.3517 C 0 0 2 0 0 0 0 0 0 0 0 0
70
+ -1.4014 2.8374 -2.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -1.7588 2.1089 -3.2945 O 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 0.1885 4.3870 -3.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 0.1533 3.6357 -5.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 1.0804 2.4252 -5.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 0.5126 4.6180 -6.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -2.1181 2.9602 -1.1982 N 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -3.1800 2.0477 -0.7738 C 0 0 2 0 0 0 0 0 0 0 0 0
78
+ -2.5340 0.7233 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -1.6545 0.1540 -0.9609 O 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -4.2734 1.8098 -1.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -5.6526 1.4734 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -6.5802 0.9442 -2.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -6.2919 2.6904 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -1.0239 -0.3262 2.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -3.0296 0.2445 0.8826 N 0 0 0 0 0 0 0 0 0 0 0 0
86
+ -0.0099 -1.0112 2.3461 O 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -2.3792 -0.8576 1.6406 C 0 0 1 0 0 0 0 0 0 0 0 0
88
+ -2.1464 -2.1445 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -3.1108 -4.0344 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -4.3314 -4.5810 -1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -3.3772 -2.6545 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -3.2836 -1.1868 2.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
93
+ -1.1128 0.9452 2.7656 N 0 0 0 0 0 0 0 0 0 0 0 0
94
+ -0.1955 1.4927 3.7811 C 0 0 2 0 0 0 0 0 0 0 0 0
95
+ -0.6881 2.9287 4.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -0.8421 3.3976 5.1467 O 0 0 0 0 0 0 0 0 0 0 0 0
97
+ 1.2915 1.4795 3.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ 2.2745 2.1673 4.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ 2.1141 2.2079 5.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 3.4287 2.7416 3.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
101
+ 3.0643 2.8551 6.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
102
+ 4.3746 3.3770 4.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
103
+ 4.1857 3.4400 5.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
104
+ -0.9016 3.6644 2.8685 N 0 0 0 0 0 0 0 0 0 0 0 0
105
+ -1.1284 5.1036 2.9521 C 0 0 2 0 0 0 0 0 0 0 0 0
106
+ -2.0900 5.4899 1.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ -2.0461 4.9473 0.6990 O 0 0 0 0 0 0 0 0 0 0 0 0
108
+ 0.1951 5.8683 2.8092 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ 0.1651 7.2229 3.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
110
+ 1.3287 8.0855 3.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
111
+ 1.9071 7.9653 2.0147 O 0 0 0 0 0 0 0 0 0 0 0 0
112
+ 1.6533 9.0845 3.9467 N 0 0 0 0 0 0 0 0 0 0 0 0
113
+ -2.9830 6.4964 2.0933 N 0 0 0 0 0 0 0 0 0 0 0 0
114
+ -3.8924 7.0366 1.0881 C 0 0 2 0 0 0 0 0 0 0 0 0
115
+ -3.1972 8.1583 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ -3.6934 8.7158 -0.6406 O 0 0 0 0 0 0 0 0 0 0 0 0
117
+ -5.2087 7.4780 1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ -6.2252 8.2484 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ -6.6215 7.6173 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ -7.6098 8.4747 -1.1063 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ -7.7314 8.6668 -2.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
122
+ -6.9721 8.0386 -3.3281 N 0 0 0 0 0 4 0 0 0 0 0 0
123
+ -8.6495 9.5339 -2.8724 N 0 0 0 0 0 0 0 0 0 0 0 0
124
+ 1.5774 -7.7881 -5.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
125
+ 0.1029 -7.4159 -5.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
126
+ 0.2173 -8.5762 -6.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
127
+ 1.2912 -6.4827 -7.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
128
+ -1.7341 -6.9507 -7.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
129
+ -0.7202 -7.8477 -8.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
130
+ -1.0430 -6.1190 -8.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
131
+ 2.0776 -5.3513 -5.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
132
+ 1.7900 -4.1937 -3.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
133
+ -0.1835 -2.9418 -2.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
134
+ -1.1447 -3.5597 -4.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
135
+ 0.6721 -1.2481 -4.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ 1.1595 -2.3134 -5.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ -1.4451 -2.2819 -6.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ -0.2874 -1.0437 -6.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ -1.2760 -0.0316 -4.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ -2.7912 -1.2263 -7.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ -4.0185 -0.0225 -7.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ -2.7870 1.6018 -4.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ -4.0764 1.5846 -5.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ 0.9880 -5.0860 -1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ -0.6312 -7.5869 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ 2.0770 -7.2362 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ 1.1287 -8.6921 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ 3.7025 -6.8861 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ 0.6257 -9.8426 -2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ 4.8520 -7.6282 -4.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ 1.7943 -10.6031 -4.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ 4.9016 -9.5188 -5.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ 0.9144 -5.3453 0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ -1.2600 -6.0370 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ 0.2471 -7.1368 3.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ 0.5088 -7.8983 2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ 2.5164 -7.3133 2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ 2.0451 -4.6422 2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ 1.0813 -2.5096 4.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ 3.3059 -4.5247 4.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ 1.6324 -4.9887 5.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ 2.2994 -4.3918 7.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ 1.2385 -3.1017 6.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ 3.0345 -1.5553 6.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ 4.2743 -2.8704 6.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ 2.9715 -3.0238 9.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ 5.8967 -0.2073 8.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ 5.0864 -0.7783 7.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ 4.0976 -2.2852 10.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ 5.2805 -1.0275 10.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ 2.1602 -2.1674 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ 4.8506 -0.9727 2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ 5.0388 -3.2784 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ 5.7132 -2.1674 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ 4.4496 -3.1939 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ 3.0820 -2.3148 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ 1.9135 -0.1231 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ 3.3070 1.8438 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ 2.5267 -0.8552 -1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ 1.6000 0.2939 -2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ 3.5704 1.3749 -3.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ 4.6504 0.5946 -2.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ 5.4279 -1.3741 -5.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ 5.9677 -0.1350 -4.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ 1.9013 2.8313 -2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ -0.0664 4.3382 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ 1.1528 4.9011 -3.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ -0.5713 5.1775 -3.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ -0.8722 3.2990 -5.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ 1.0648 1.9983 -6.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ 0.7680 1.6282 -4.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ 2.1167 2.7008 -4.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ 1.5486 4.9617 -6.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ 0.3917 4.1464 -7.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ -0.1432 5.4941 -6.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ -1.5976 3.3597 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ -3.6082 2.5485 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ -3.9691 0.9817 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ -4.3792 2.6924 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ -5.5370 0.6768 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ -6.7526 1.7003 -3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ -7.5501 0.6542 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ -6.1461 0.0578 -2.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ -5.7545 2.9677 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ -6.2998 3.5554 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ -7.3272 2.4778 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ -3.7027 0.8026 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ -1.8164 -2.9396 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ -1.3155 -2.0121 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ -2.2661 -3.9780 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ -2.8255 -4.7377 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ -4.0972 -5.5504 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ -5.1627 -4.7338 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ -4.6651 -3.8933 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ -4.2423 -2.7298 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ -3.6413 -1.9548 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ -2.8382 -1.9707 3.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ -4.2821 -1.5079 2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ -3.4247 -0.3070 3.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ -2.0269 1.3817 2.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ -0.3590 0.9067 4.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ 1.3764 1.9373 2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ 1.6388 0.4444 3.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ 1.2530 1.7596 6.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ 3.5949 2.7082 2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ 2.9066 2.9104 7.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ 5.2560 3.8293 4.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ 4.9220 3.9478 6.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ -0.5175 3.2876 2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ -1.6097 5.3294 3.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ 0.4220 5.9989 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ 1.0270 5.2824 3.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ 0.1860 7.0774 4.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ -0.7478 7.7739 3.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ 2.4648 9.6423 3.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ 1.4119 9.0506 4.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ -2.9353 6.9470 3.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ -4.1056 6.2493 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ -2.2142 8.4866 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ -4.9783 8.0910 2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ -5.7036 6.5751 2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ -7.1424 8.3735 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ -5.8611 9.2673 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ -7.0862 6.6332 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ -5.7397 7.4942 -1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ -8.2134 9.0394 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ -6.2090 7.4423 -3.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ -7.1001 8.1562 -4.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ -9.2335 10.0616 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ -8.7503 9.7325 -3.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
251
  2 1 1 0
252
  3 2 1 0
253
  2 5 1 0
 
331
  80 82 2 0
332
  83 80 1 0
333
  80 89 1 0
334
+ 83 81 1 6
335
  84 83 1 0
336
  83 88 1 0
337
  87 84 1 0
 
389
  16138 1 0
390
  16139 1 0
391
  17140 1 0
392
+ 18141 1 6
393
  21142 1 0
394
  21143 1 0
395
  23144 1 0
 
398
  26147 1 0
399
  28148 1 0
400
  29149 1 0
401
+ 30150 1 6
402
  33151 1 0
403
  33152 1 0
404
  34153 1 0
 
422
  51171 1 0
423
  51172 1 0
424
  55173 1 0
425
+ 56174 1 6
426
  59175 1 0
427
  59176 1 0
428
  60177 1 0
 
474
  98223 1 0
475
  99224 1 0
476
  100225 1 0
477
+ 101226 1 1
478
  104227 1 0
479
  104228 1 0
480
  105229 1 0
5zk5/5zk5_input_conf_5.sdf CHANGED
@@ -2,252 +2,252 @@
2
  RDKit 3D
3
 
4
  246247 0 0 0 0 0 0 0 0999 V2000
5
- 3.0341 -4.6109 -6.3331 N 0 0 0 0 0 4 0 0 0 0 0 0
6
- 2.5282 -4.0083 -5.0490 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- 2.2495 -5.1539 -4.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 2.2158 -6.3064 -4.5059 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- 1.2698 -3.2154 -5.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 2.0458 -4.8030 -2.7564 N 0 0 0 0 0 0 0 0 0 0 0 0
11
- 2.1462 -5.7586 -1.6505 C 0 0 2 0 0 0 0 0 0 0 0 0
12
- 3.6488 -5.9342 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 4.5508 -5.6620 -2.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
14
- 1.4621 -7.1236 -1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -0.0428 -7.0229 -2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -0.6613 -8.4162 -2.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -2.1072 -8.3273 -2.2850 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- -2.8815 -8.0840 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -4.1084 -7.6516 -1.5541 N 0 0 0 0 0 4 0 0 0 0 0 0
20
- -2.5842 -8.2133 0.0331 N 0 0 0 0 0 0 0 0 0 0 0 0
21
- 3.8495 -6.3903 -0.0157 N 0 0 0 0 0 0 0 0 0 0 0 0
22
- 5.1477 -6.7670 0.5848 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- 4.7632 -7.0641 2.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 5.0145 -8.1072 2.6421 O 0 0 0 0 0 0 0 0 0 0 0 0
25
- 6.2125 -5.6596 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 7.5393 -6.0766 1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 7.8062 -5.9077 2.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 8.5159 -6.6695 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 9.0207 -6.3278 3.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 9.7337 -7.0805 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 9.9760 -6.9113 2.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 11.1729 -7.3404 2.6817 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- 4.0822 -6.0291 2.6514 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- 3.5021 -6.0890 4.0005 C 0 0 1 0 0 0 0 0 0 0 0 0
35
- 2.4594 -4.9580 4.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- 2.5822 -3.9207 4.6441 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- 4.5564 -5.8930 5.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
38
- 5.5071 -6.9532 5.1604 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- 1.4693 -5.1306 3.0502 N 0 0 0 0 0 0 0 0 0 0 0 0
40
- 0.2940 -4.2695 2.8704 C 0 0 1 0 0 0 0 0 0 0 0 0
41
- 0.4582 -2.7475 2.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- -0.5002 -2.0475 2.2937 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- -0.8547 -4.5801 3.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- -0.5359 -4.3399 5.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- -1.7197 -4.6515 6.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- -2.3246 -5.9495 5.9633 N 0 0 0 0 0 0 0 0 0 0 0 0
47
- -1.6721 -7.1235 6.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- -0.4815 -7.2684 6.5532 N 0 0 0 0 0 4 0 0 0 0 0 0
49
- -2.4352 -8.1557 5.6910 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- 1.7463 -2.2599 2.6573 N 0 0 0 0 0 0 0 0 0 0 0 0
51
- 2.0270 -0.8274 2.5250 C 0 0 1 0 0 0 0 0 0 0 0 0
52
- 1.5877 -0.0843 3.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
53
- 1.0616 -0.6582 4.7662 O 0 0 0 0 0 0 0 0 0 0 0 0
54
- 1.4839 -0.1520 1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
55
- 1.5724 -0.9725 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
56
- 2.9309 -1.5344 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
57
- 3.9260 -0.6531 -0.1235 O 0 0 0 0 0 1 0 0 0 0 0 0
58
- 3.1605 -2.6524 -0.7796 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- 1.8786 1.2700 3.8459 N 0 0 0 0 0 0 0 0 0 0 0 0
60
- 1.7644 2.0314 5.0921 C 0 0 1 0 0 0 0 0 0 0 0 0
61
- 1.0995 3.4018 4.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- 1.3127 4.3823 5.5511 O 0 0 0 0 0 0 0 0 0 0 0 0
63
- 3.1331 2.2615 5.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- 3.9500 1.0005 6.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
65
- 4.7767 0.5514 4.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
66
- 4.6044 0.9131 3.6913 O 0 0 0 0 0 0 0 0 0 0 0 0
67
- 5.7308 -0.3749 5.1492 N 0 0 0 0 0 0 0 0 0 0 0 0
68
- 0.1601 3.4255 3.8302 N 0 0 0 0 0 0 0 0 0 0 0 0
69
- -0.6506 4.6237 3.6040 C 0 0 1 0 0 0 0 0 0 0 0 0
70
- -1.8833 4.2318 2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
71
- -3.0007 4.1048 3.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
72
- 0.2027 5.7624 2.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- -0.0145 7.1347 3.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- -1.4105 7.6856 3.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- 1.0353 8.1313 3.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
76
- -1.6670 4.0103 1.4158 N 0 0 0 0 0 0 0 0 0 0 0 0
77
- -2.5592 3.1861 0.5838 C 0 0 1 0 0 0 0 0 0 0 0 0
78
- -4.0476 3.6124 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
79
- -4.9253 2.8443 0.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
80
- -2.3987 1.6909 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- -2.8554 0.6953 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- -2.5779 -0.7391 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
83
- -2.1861 0.9478 -1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
84
- -6.5786 5.0736 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
85
- -4.2952 4.9720 0.6266 N 0 0 0 0 0 0 0 0 0 0 0 0
86
- -7.8057 4.9735 -0.4005 O 0 0 0 0 0 0 0 0 0 0 0 0
87
- -5.7004 5.4427 0.7780 C 0 0 1 0 0 0 0 0 0 0 0 0
88
- -5.7247 6.9985 0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- -5.5520 7.5974 3.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- -5.0946 8.7190 4.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- -4.9643 7.7362 1.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- -6.3576 4.8127 2.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
93
- -5.9082 5.0514 -1.6875 N 0 0 0 0 0 0 0 0 0 0 0 0
94
- -6.5949 4.5422 -2.8785 C 0 0 1 0 0 0 0 0 0 0 0 0
95
- -5.7990 3.3943 -3.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
96
- -6.3060 2.3025 -3.7963 O 0 0 0 0 0 0 0 0 0 0 0 0
97
- -6.8020 5.6445 -3.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- -7.8432 6.6734 -3.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- -7.4650 7.9468 -3.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- -9.2064 6.3662 -3.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
101
- -8.4329 8.8990 -2.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
102
- -10.1733 7.3198 -3.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
103
- -9.7859 8.5871 -2.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
104
- -4.5106 3.7118 -3.9250 N 0 0 0 0 0 0 0 0 0 0 0 0
105
- -3.7323 2.8151 -4.7913 C 0 0 1 0 0 0 0 0 0 0 0 0
106
- -2.2958 3.3628 -4.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- -2.0547 4.5665 -4.7597 O 0 0 0 0 0 0 0 0 0 0 0 0
108
- -4.3447 2.7666 -6.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- -3.4605 2.2932 -7.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
110
- -2.8357 0.9301 -7.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
111
- -2.8174 0.3147 -6.1068 O 0 0 0 0 0 0 0 0 0 0 0 0
112
- -2.1644 0.4505 -8.2598 N 0 0 0 0 0 0 0 0 0 0 0 0
113
- -1.2991 2.4202 -4.9370 N 0 0 0 0 0 0 0 0 0 0 0 0
114
- 0.0969 2.8118 -5.0297 C 0 0 2 0 0 0 0 0 0 0 0 0
115
- 0.9205 1.6835 -5.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- 0.7101 0.4813 -5.4920 O 0 0 0 0 0 0 0 0 0 0 0 0
117
- 0.6714 3.1966 -3.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- 1.8993 4.1077 -3.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- 2.4806 4.5494 -2.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- 1.5647 5.4325 -1.7404 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- 0.6345 5.0263 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
122
- 0.6722 4.0070 -0.0707 N 0 0 0 0 0 4 0 0 0 0 0 0
123
- -0.4389 5.8386 -0.8562 N 0 0 0 0 0 0 0 0 0 0 0 0
124
- 3.9669 -5.0188 -6.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
125
- 2.4339 -5.4219 -6.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
126
- 3.0587 -3.9628 -7.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
127
- 3.3350 -3.3717 -4.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
128
- 0.9000 -2.7181 -4.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
129
- 0.4664 -3.8645 -5.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
130
- 1.4588 -2.4461 -6.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
131
- 2.3202 -3.8649 -2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
132
- 1.6799 -5.2418 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
133
- 1.9439 -7.7029 -2.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
134
- 1.6141 -7.7166 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
135
- -0.2494 -6.4264 -2.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- -0.5085 -6.4988 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- -0.3153 -8.8550 -3.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- -0.3403 -9.0951 -1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- -2.4620 -7.8733 -3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- -4.5568 -8.2532 -2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- -4.6892 -7.6024 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- -1.6444 -8.5934 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- 3.0356 -6.7497 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- 5.4801 -7.6919 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- 6.3831 -5.3530 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- 5.8674 -4.7460 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- 7.0717 -5.4593 3.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- 8.3412 -6.8161 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- 9.1961 -6.2047 4.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- 10.4907 -7.5420 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- 11.1868 -7.1923 3.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- 3.8993 -5.1928 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- 3.0084 -7.0598 4.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- 5.1147 -4.9627 4.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- 4.0801 -5.8214 6.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- 5.3578 -7.5776 4.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- 1.3210 -6.0960 2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- -0.0648 -4.6105 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- -1.1279 -5.6306 3.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- -1.7376 -3.9889 3.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- -0.2371 -3.2941 5.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- 0.3131 -4.9586 5.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- -2.4905 -3.8844 6.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- -1.4006 -4.5989 7.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- -3.0048 -5.9326 5.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- -0.2349 -8.2583 6.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- -3.4158 -8.0255 5.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- -2.1258 -9.0652 6.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- 2.2408 -2.6782 3.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- 3.1209 -0.7801 2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- 2.0229 0.7923 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- 0.4369 0.1376 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- 0.8687 -1.8108 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- 1.2796 -0.3468 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- 4.7594 -1.1416 -0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- 2.6096 1.5891 3.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- 1.1087 1.4997 5.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- 2.9559 2.7562 6.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- 3.7272 2.9678 5.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- 4.6515 1.2209 6.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- 3.3091 0.1728 6.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- 6.3265 -0.7191 4.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- 5.8994 -0.7064 6.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- -0.1616 2.5239 3.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- -1.0297 4.9333 4.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- 1.2697 5.5148 3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- 0.0142 5.8788 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- 0.1147 7.0324 4.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- -1.5953 7.7609 2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- -2.1820 7.0448 3.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- -1.5284 8.6865 3.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- 0.9336 9.0983 3.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- 2.0479 7.7633 3.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- 0.9414 8.3004 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- -0.6866 3.9622 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- -2.1700 3.3606 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- -2.9451 1.4721 1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- -1.3432 1.4977 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- -3.9364 0.7706 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- -1.5055 -0.9456 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- -2.9753 -0.9267 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- -3.0481 -1.4551 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- -2.5447 1.8765 -1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- -2.4185 0.1427 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- -1.0970 1.0083 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- -3.6412 5.3918 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- -6.7692 7.3424 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- -5.3154 7.3673 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- -6.6477 7.5996 3.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- -5.2336 6.6493 3.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- -4.0044 8.7725 4.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- -5.4699 9.6856 3.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- -5.4761 8.5547 5.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- -4.9639 8.8005 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- -3.9159 7.4287 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- -7.2732 5.3433 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- -6.6491 3.7733 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- -5.6805 4.7907 2.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- -4.9123 4.8811 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- -7.5600 4.1139 -2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- -7.0961 5.1925 -4.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- -5.8531 6.1567 -4.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- -6.4141 8.2074 -3.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- -9.5279 5.3780 -3.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- -8.1332 9.8867 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- -11.2279 7.0699 -3.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- -10.5394 9.3276 -2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- -4.1565 4.6516 -3.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- -3.7468 1.8226 -4.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -5.2440 2.1369 -6.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- -4.6987 3.7735 -6.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- -4.0740 2.2572 -8.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- -2.6572 3.0173 -7.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- -1.8385 -0.5030 -8.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- -2.4708 0.7147 -9.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- -1.5482 1.4248 -4.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- 0.1431 3.6570 -5.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- 1.7980 2.0195 -6.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- 0.9355 2.2960 -3.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- -0.1036 3.7099 -3.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- 1.6303 4.9952 -4.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- 2.6817 3.5835 -4.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- 3.3994 5.1142 -2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- 2.7693 3.6832 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- 1.2077 6.1622 -2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- 1.5807 3.5489 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- -0.2016 6.8259 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- -1.0931 5.6035 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
251
  2 1 1 0
252
  3 2 1 0
253
  2 5 1 0
@@ -371,7 +371,7 @@
371
  1120 1 0
372
  1121 1 0
373
  1122 1 0
374
- 2123 1 1
375
  5124 1 0
376
  5125 1 0
377
  5126 1 0
@@ -389,7 +389,7 @@
389
  16138 1 0
390
  16139 1 0
391
  17140 1 0
392
- 18141 1 6
393
  21142 1 0
394
  21143 1 0
395
  23144 1 0
@@ -398,7 +398,7 @@
398
  26147 1 0
399
  28148 1 0
400
  29149 1 0
401
- 30150 1 1
402
  33151 1 0
403
  33152 1 0
404
  34153 1 0
@@ -482,7 +482,7 @@
482
  108231 1 0
483
  108232 1 0
484
  109233 1 0
485
- 110234 1 6
486
  111235 1 0
487
  113236 1 0
488
  113237 1 0
 
2
  RDKit 3D
3
 
4
  246247 0 0 0 0 0 0 0 0999 V2000
5
+ -1.7695 -0.9643 11.0484 N 0 0 0 0 0 4 0 0 0 0 0 0
6
+ -1.5694 -0.1268 9.8089 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -0.7610 -0.9337 8.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -0.4518 -2.0998 9.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -0.8780 1.1656 10.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -0.4493 -0.3002 7.5959 N 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 0.2152 -1.0309 6.5005 C 0 0 2 0 0 0 0 0 0 0 0 0
12
+ 0.9921 -0.0469 5.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 1.5270 -0.4310 4.5292 O 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -0.8249 -1.8981 5.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -0.2882 -3.2542 5.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -1.3942 -4.2004 4.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.9918 -3.7188 3.4769 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -2.8830 -4.3102 2.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -3.4239 -5.4922 2.9848 N 0 0 0 0 0 4 0 0 0 0 0 0
20
+ -3.2478 -3.7122 1.5331 N 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.0755 1.2669 6.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 1.9215 2.2995 5.3388 C 0 0 2 0 0 0 0 0 0 0 0 0
23
+ 1.4033 2.7221 3.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 0.6290 2.0295 3.2704 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 3.4191 1.9476 5.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 3.9593 1.6079 6.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 4.2468 2.6195 7.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 4.1363 0.2663 7.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 4.6840 2.2957 8.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 4.5632 -0.0546 8.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 4.8303 0.9584 9.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 5.2401 0.6005 10.4910 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 1.8073 3.9412 3.4356 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 1.2400 4.4776 2.1821 C 0 0 2 0 0 0 0 0 0 0 0 0
35
+ 2.2201 4.3833 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 3.4139 4.6386 1.1250 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 0.8311 5.9498 2.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -0.4314 6.0256 3.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 1.6320 4.0503 -0.2172 N 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 2.3513 4.1310 -1.5084 C 0 0 2 0 0 0 0 0 0 0 0 0
41
+ 1.3913 3.7046 -2.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 1.4512 4.1989 -3.7779 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 3.6001 3.2223 -1.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 4.3270 3.1180 -2.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 4.8900 4.4399 -3.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 5.5484 4.2432 -4.7127 N 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 6.1812 5.1999 -5.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 6.2991 6.4464 -4.9532 N 0 0 0 0 0 4 0 0 0 0 0 0
49
+ 6.7082 4.9008 -6.6011 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 0.6112 2.6141 -2.3414 N 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 0.0795 1.6858 -3.3734 C 0 0 2 0 0 0 0 0 0 0 0 0
52
+ -1.3190 2.0790 -3.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -1.7744 3.2118 -3.7571 O 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 0.0500 0.3044 -2.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -0.9864 0.2097 -1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -1.8572 -1.0376 -1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -2.3441 -1.4143 -0.5498 O 0 0 0 0 0 1 0 0 0 0 0 0
58
+ -2.0214 -1.5084 -2.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -1.9796 1.1055 -4.6692 N 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -3.4282 1.1602 -4.9387 C 0 0 2 0 0 0 0 0 0 0 0 0
61
+ -4.0234 -0.1938 -5.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -5.0599 -0.2253 -6.0935 O 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -3.8347 2.3048 -5.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -3.2828 2.1548 -7.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -3.1649 3.4880 -8.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -2.7355 4.5111 -7.5102 O 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -3.4507 3.4429 -9.3660 N 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -3.3729 -1.3393 -5.0059 N 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -3.9211 -2.6869 -5.3124 C 0 0 2 0 0 0 0 0 0 0 0 0
70
+ -3.1287 -3.8139 -4.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -3.6505 -4.8859 -4.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -3.8654 -2.9486 -6.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -4.7044 -4.1140 -7.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -6.1150 -4.2007 -6.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -4.0032 -5.4706 -7.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -1.7623 -3.6135 -4.5296 N 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -0.8430 -4.7478 -4.4027 C 0 0 2 0 0 0 0 0 0 0 0 0
78
+ -0.4842 -5.1444 -2.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -0.5868 -6.3025 -2.5558 O 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 0.4367 -4.4177 -5.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 1.4542 -5.5681 -5.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 0.8716 -6.7797 -6.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 2.6988 -5.0760 -6.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 0.9314 -2.8319 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 0.0901 -4.1515 -2.1947 N 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 0.9343 -1.9075 -1.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 0.6865 -4.3059 -0.8469 C 0 0 1 0 0 0 0 0 0 0 0 0
88
+ 2.0929 -4.9598 -0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 3.5751 -7.0341 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 4.5298 -6.5102 -2.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ 2.1556 -6.4699 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -0.2889 -4.9917 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 1.2250 -2.6150 0.9426 N 0 0 0 0 0 0 0 0 0 0 0 0
94
+ 1.1450 -1.2899 1.5881 C 0 0 2 0 0 0 0 0 0 0 0 0
95
+ -0.3591 -1.0158 1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -1.1260 -1.9768 2.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
97
+ 1.9628 -0.1700 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ 3.4288 -0.5204 0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ 4.2741 -0.5734 1.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 3.9524 -0.8349 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
101
+ 5.6133 -0.9410 1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
102
+ 5.2899 -1.2034 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
103
+ 6.1214 -1.2555 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
104
+ -0.8275 0.2488 2.1565 N 0 0 0 0 0 0 0 0 0 0 0 0
105
+ -2.1902 0.4669 2.7090 C 0 0 2 0 0 0 0 0 0 0 0 0
106
+ -3.1472 1.2368 1.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ -4.3673 1.1952 1.9363 O 0 0 0 0 0 0 0 0 0 0 0 0
108
+ -2.1140 1.2559 4.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ -3.3742 1.1576 4.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
110
+ -3.1455 1.8412 6.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
111
+ -2.6111 1.2842 7.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
112
+ -3.5043 3.1538 6.2673 N 0 0 0 0 0 0 0 0 0 0 0 0
113
+ -2.5478 2.1516 0.9454 N 0 0 0 0 0 0 0 0 0 0 0 0
114
+ -3.3805 3.0588 0.1563 C 0 0 2 0 0 0 0 0 0 0 0 0
115
+ -3.9861 2.2997 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ -4.2287 2.8314 -2.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
117
+ -2.5637 4.2807 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ -3.4633 5.4383 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ -2.8039 6.3643 -1.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ -2.4867 5.6547 -3.0265 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ -2.4087 6.1597 -4.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
122
+ -2.7057 7.4252 -4.5515 N 0 0 0 0 0 4 0 0 0 0 0 0
123
+ -1.9954 5.3647 -5.2346 N 0 0 0 0 0 0 0 0 0 0 0 0
124
+ -0.8783 -1.1119 11.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
125
+ -2.4639 -0.5737 11.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
126
+ -2.0692 -1.9079 10.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
127
+ -2.5697 0.0572 9.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
128
+ 0.0260 0.9661 10.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
129
+ -1.5444 1.7882 10.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
130
+ -0.5661 1.7523 9.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
131
+ -1.0664 0.4663 7.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
132
+ 0.9721 -1.6772 6.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
133
+ -1.2095 -1.3457 4.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
134
+ -1.6883 -2.0923 6.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
135
+ 0.2239 -3.7583 6.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ 0.4540 -3.0869 4.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ -2.1817 -4.3141 5.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ -0.9394 -5.1764 4.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ -1.6438 -2.8502 3.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ -4.0882 -5.9192 2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ -3.1670 -5.9926 3.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ -3.8897 -4.1277 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ -2.7735 -2.8641 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ 0.9978 1.3648 7.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ 1.7844 3.1871 5.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ 3.5978 1.1117 4.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ 3.9959 2.7832 4.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ 4.1397 3.6674 7.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ 3.9518 -0.5389 6.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ 4.9020 3.0900 9.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ 4.7096 -1.0949 8.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ 5.6864 1.3621 10.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ 2.6348 4.3963 3.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ 0.3421 3.8964 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ 1.5714 6.5060 2.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ 0.7183 6.4508 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ -0.5725 6.9587 3.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ 0.6201 4.1210 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ 2.6215 5.1824 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ 4.3312 3.5556 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ 3.3123 2.2053 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ 3.6699 2.6734 -3.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ 5.1565 2.4083 -2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ 5.6327 4.8278 -2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ 4.0879 5.1708 -3.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ 5.5269 3.3153 -5.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ 6.8088 7.1517 -5.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ 5.9313 6.7096 -4.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ 6.6471 3.9756 -7.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ 7.1701 5.6079 -7.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ 0.8322 2.1804 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ 0.7808 1.6891 -4.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ 1.0562 0.1267 -2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ -0.0668 -0.4654 -3.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ -1.6823 1.0499 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ -0.4870 0.2699 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ -1.6390 0.1541 -4.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ -3.9084 1.3310 -3.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ -3.5436 3.2611 -5.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ -4.9293 2.3529 -5.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ -2.2724 1.7300 -7.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ -3.9137 1.4699 -7.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ -3.4370 4.3143 -9.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ -3.9589 2.6703 -9.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ -2.9338 -1.2946 -4.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ -4.9460 -2.6893 -4.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ -2.8183 -3.0703 -7.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ -4.2035 -2.0513 -7.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ -4.8151 -3.8905 -8.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ -6.6334 -3.2395 -6.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ -6.1006 -4.4947 -5.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ -6.7063 -4.9500 -7.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ -4.1491 -5.9643 -6.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ -2.9304 -5.3818 -7.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ -4.4134 -6.1421 -8.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ -1.5327 -2.7272 -4.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ -1.3383 -5.6144 -4.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ 0.1441 -4.0861 -6.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ 0.9357 -3.5524 -4.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ 1.7747 -5.8832 -4.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ 0.0735 -7.2476 -5.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ 1.6391 -7.5437 -6.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ 0.4635 -6.4975 -7.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ 3.1523 -4.2269 -5.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ 2.4563 -4.7646 -7.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ 3.4566 -5.8665 -6.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ -0.0962 -3.1916 -2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ 2.6081 -4.7582 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ 2.6837 -4.4495 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ 3.9797 -6.8162 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ 3.5212 -8.1261 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ 4.1293 -6.6726 -3.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ 4.7231 -5.4423 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ 5.4919 -7.0277 -1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ 1.7766 -6.7123 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ 1.5213 -6.9897 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ 0.1086 -5.0759 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ -1.2173 -4.4195 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ -0.5581 -6.0034 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ 1.1709 -3.4038 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ 1.5882 -1.4918 2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ 1.5514 0.1276 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ 1.9101 0.7363 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ 3.8900 -0.3601 2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ 3.3122 -0.8262 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ 6.2603 -0.9963 2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ 5.6784 -1.4771 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ 7.1586 -1.5583 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ -0.1318 0.9493 2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ -2.6562 -0.5070 2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ -1.8952 2.3140 3.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ -1.2790 0.8824 4.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ -3.6421 0.1124 5.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ -4.2310 1.6271 4.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ -4.1151 3.5530 5.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ -3.4991 3.6232 7.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ -1.6397 1.8569 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ -4.2152 3.3814 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ -4.2892 1.2571 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ -1.9505 4.6446 0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ -1.8602 3.9743 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ -4.3975 5.0675 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ -3.7563 6.0230 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ -1.8670 6.7676 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ -3.4940 7.1861 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ -2.4283 4.6258 -3.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ -3.0598 8.0627 -3.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ -2.6186 7.7561 -5.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ -2.1560 5.5282 -6.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ -1.7496 4.4040 -4.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
251
  2 1 1 0
252
  3 2 1 0
253
  2 5 1 0
 
371
  1120 1 0
372
  1121 1 0
373
  1122 1 0
374
+ 2123 1 6
375
  5124 1 0
376
  5125 1 0
377
  5126 1 0
 
389
  16138 1 0
390
  16139 1 0
391
  17140 1 0
392
+ 18141 1 1
393
  21142 1 0
394
  21143 1 0
395
  23144 1 0
 
398
  26147 1 0
399
  28148 1 0
400
  29149 1 0
401
+ 30150 1 6
402
  33151 1 0
403
  33152 1 0
404
  34153 1 0
 
482
  108231 1 0
483
  108232 1 0
484
  109233 1 0
485
+ 110234 1 1
486
  111235 1 0
487
  113236 1 0
488
  113237 1 0
5zk5/5zk5_input_conf_6.sdf CHANGED
@@ -2,252 +2,252 @@
2
  RDKit 3D
3
 
4
  246247 0 0 0 0 0 0 0 0999 V2000
5
- -7.5571 -6.2006 5.5038 N 0 0 0 0 0 4 0 0 0 0 0 0
6
- -7.2909 -4.7569 5.8236 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -6.4206 -4.1276 4.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -5.9888 -4.8429 3.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- -6.6042 -4.6991 7.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -6.2205 -2.7764 4.8033 N 0 0 0 0 0 0 0 0 0 0 0 0
11
- -5.1315 -2.1167 4.0723 C 0 0 2 0 0 0 0 0 0 0 0 0
12
- -4.2343 -1.4734 5.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -4.4241 -1.7301 6.3510 O 0 0 0 0 0 0 0 0 0 0 0 0
14
- -5.6469 -1.1751 2.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -6.6348 -0.1039 3.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -7.0244 0.8145 2.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -7.9786 1.8106 2.7449 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- -8.4484 2.7643 1.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -8.9825 3.8013 2.5775 N 0 0 0 0 0 4 0 0 0 0 0 0
20
- -8.4824 2.7826 0.6279 N 0 0 0 0 0 0 0 0 0 0 0 0
21
- -3.1778 -0.7304 4.6969 N 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.1465 -0.1202 5.5681 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- -1.3799 -1.1751 6.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -0.7957 -0.9503 7.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
25
- -2.5279 1.1825 6.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -3.4723 1.1154 7.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -2.9681 1.0115 8.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -4.8557 1.1955 7.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -3.8312 1.0003 9.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- -5.7200 1.1550 8.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -5.2034 1.0677 9.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -6.0765 1.0569 10.7009 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- -1.2814 -2.3898 5.7506 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- -0.4478 -3.5042 6.1944 C 0 0 1 0 0 0 0 0 0 0 0 0
35
- 0.1862 -4.0118 4.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- 0.1013 -5.1604 4.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- -1.2873 -4.5563 6.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
38
- -0.5305 -5.2349 7.9255 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- 0.8752 -3.0046 4.2321 N 0 0 0 0 0 0 0 0 0 0 0 0
40
- 1.3190 -2.9384 2.8345 C 0 0 1 0 0 0 0 0 0 0 0 0
41
- 0.4398 -1.8060 2.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 0.4665 -0.6870 2.7451 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 1.4254 -4.2651 2.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- 2.1954 -4.1925 0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- 3.6953 -3.9682 0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- 4.3881 -4.1677 -0.3152 N 0 0 0 0 0 0 0 0 0 0 0 0
47
- 4.7507 -3.1701 -1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- 4.3275 -1.9648 -1.2299 N 0 0 0 0 0 4 0 0 0 0 0 0
49
- 5.6859 -3.5865 -2.0297 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- -0.4830 -2.1264 1.2603 N 0 0 0 0 0 0 0 0 0 0 0 0
51
- -0.9627 -1.1910 0.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
52
- -0.1845 -1.6392 -1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
53
- 1.0087 -1.4027 -1.2027 O 0 0 0 0 0 0 0 0 0 0 0 0
54
- -0.8398 0.3243 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
55
- -1.8507 0.7869 1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
56
- -1.7702 2.2203 1.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
57
- -0.5384 2.7441 1.9246 O 0 0 0 0 0 1 0 0 0 0 0 0
58
- -2.7175 2.8191 2.4215 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- -0.8898 -2.5802 -1.7845 N 0 0 0 0 0 0 0 0 0 0 0 0
60
- -0.3343 -3.2785 -2.9595 C 0 0 1 0 0 0 0 0 0 0 0 0
61
- -0.9397 -2.5883 -4.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- -1.8069 -1.6982 -4.0959 O 0 0 0 0 0 0 0 0 0 0 0 0
63
- -0.7124 -4.7652 -2.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- -0.4034 -5.7604 -3.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
65
- 1.0399 -5.7654 -4.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
66
- 1.6641 -4.7350 -4.5871 O 0 0 0 0 0 0 0 0 0 0 0 0
67
- 1.6005 -6.9888 -4.5347 N 0 0 0 0 0 0 0 0 0 0 0 0
68
- -0.4933 -3.0369 -5.4260 N 0 0 0 0 0 0 0 0 0 0 0 0
69
- -0.7737 -2.3850 -6.7126 C 0 0 1 0 0 0 0 0 0 0 0 0
70
- 0.2046 -1.1810 -6.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
71
- 1.4188 -1.3665 -6.6983 O 0 0 0 0 0 0 0 0 0 0 0 0
72
- -2.2532 -2.0866 -7.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- -3.1607 -3.2754 -7.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- -3.1112 -4.4425 -6.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- -2.8805 -3.7725 -8.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
76
- -0.3455 0.0648 -6.9087 N 0 0 0 0 0 0 0 0 0 0 0 0
77
- 0.4035 1.2722 -6.5792 C 0 0 1 0 0 0 0 0 0 0 0 0
78
- -0.5238 2.0206 -5.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
79
- -1.7492 1.8577 -5.6259 O 0 0 0 0 0 0 0 0 0 0 0 0
80
- 0.6457 2.1894 -7.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- 1.6965 1.7582 -8.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- 3.0580 1.4552 -8.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
83
- 1.2375 0.6033 -9.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
84
- 0.4048 4.6128 -3.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
85
- 0.1035 2.9018 -4.7361 N 0 0 0 0 0 0 0 0 0 0 0 0
86
- 0.4084 5.8103 -2.7701 O 0 0 0 0 0 0 0 0 0 0 0 0
87
- -0.6476 3.9266 -3.9487 C 0 0 1 0 0 0 0 0 0 0 0 0
88
- -1.7235 3.2488 -3.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- -3.1532 5.2433 -2.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- -3.9405 5.7596 -1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- -2.3025 4.0333 -1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- -1.2292 4.9497 -4.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
93
- 1.2814 3.7371 -2.4198 N 0 0 0 0 0 0 0 0 0 0 0 0
94
- 2.2211 4.1736 -1.3795 C 0 0 1 0 0 0 0 0 0 0 0 0
95
- 3.4422 3.2427 -1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
96
- 3.8982 2.6114 -0.5184 O 0 0 0 0 0 0 0 0 0 0 0 0
97
- 1.5658 4.1597 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- 2.2623 5.0693 0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- 3.1032 4.5449 1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- 2.0822 6.4559 0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
101
- 3.7573 5.3932 2.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
102
- 2.7380 7.3059 1.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
103
- 3.5731 6.7735 2.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
104
- 4.0063 3.2387 -2.7176 N 0 0 0 0 0 0 0 0 0 0 0 0
105
- 5.2365 2.5092 -3.0590 C 0 0 1 0 0 0 0 0 0 0 0 0
106
- 6.3155 3.5579 -3.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- 7.1874 3.4019 -4.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
108
- 4.9009 1.5177 -4.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- 6.0286 0.5463 -4.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
110
- 6.7609 0.9012 -5.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
111
- 6.3279 1.6403 -6.6768 O 0 0 0 0 0 0 0 0 0 0 0 0
112
- 7.9488 0.2404 -5.9606 N 0 0 0 0 0 0 0 0 0 0 0 0
113
- 6.2459 4.7135 -2.6465 N 0 0 0 0 0 0 0 0 0 0 0 0
114
- 7.3322 5.6890 -2.6225 C 0 0 1 0 0 0 0 0 0 0 0 0
115
- 7.5524 6.2889 -4.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- 6.8785 7.2159 -4.4615 O 0 0 0 0 0 0 0 0 0 0 0 0
117
- 8.6234 5.1332 -2.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- 8.4317 4.7683 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- 9.4111 3.6928 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- 8.8943 3.0141 1.1073 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- 7.8902 2.1060 0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
122
- 7.4431 1.6417 -0.1176 N 0 0 0 0 0 4 0 0 0 0 0 0
123
- 7.4042 1.7332 2.1953 N 0 0 0 0 0 0 0 0 0 0 0 0
124
- -8.2472 -6.6188 6.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
125
- -7.9015 -6.2652 4.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
126
- -6.6805 -6.7415 5.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
127
- -8.2661 -4.2597 5.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
128
- -6.4963 -3.6630 7.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
129
- -5.6008 -5.1388 7.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
130
- -7.1847 -5.2328 7.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
131
- -6.4435 -2.3124 5.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
132
- -4.5173 -2.8907 3.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
133
- -6.1367 -1.7810 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
134
- -4.7984 -0.6874 2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
135
- -6.1833 0.4889 4.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- -7.5333 -0.5756 3.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- -6.1305 1.3074 1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- -7.4665 0.2130 1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- -7.7396 2.2288 3.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- -9.3526 4.4542 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- -9.7518 3.4980 3.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- -8.0655 1.9228 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- -3.0807 -0.5564 3.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- -1.3836 0.1880 4.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- -1.6022 1.6664 6.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- -2.9525 1.8723 5.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- -1.8942 0.9587 8.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- -5.2708 1.3042 6.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- -3.4131 0.9312 10.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- -6.7932 1.2039 8.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- -5.5616 1.2124 11.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- -1.7405 -2.4666 4.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- 0.3529 -3.1318 6.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- -2.1457 -4.1026 7.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- -1.6864 -5.3133 6.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- -0.3879 -4.6021 8.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- 0.9350 -2.1189 4.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- 2.3273 -2.5059 2.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- 1.9300 -5.0029 2.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- 0.4257 -4.6697 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- 1.7873 -3.4128 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- 2.0410 -5.1387 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- 4.0823 -4.6968 1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- 3.9110 -2.9750 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- 5.1157 -4.8712 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- 3.5608 -1.8103 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- 5.8412 -2.8367 -2.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- 5.3719 -4.4030 -2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- -0.4724 -3.0885 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- -2.0235 -1.4395 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- 0.1846 0.5917 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- -1.0352 0.8543 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- -2.8645 0.6264 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- -1.7471 0.1821 2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- -0.6091 3.6362 2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- -1.8911 -2.4187 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- 0.7527 -3.1333 -2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- -0.2214 -5.1327 -1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- -1.7935 -4.8372 -2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- -1.0201 -5.5617 -4.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- -0.6791 -6.7629 -3.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- 2.5496 -7.0181 -4.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- 1.0650 -7.8453 -4.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- 0.4387 -3.4790 -5.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- -0.3959 -3.0808 -7.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- -2.7351 -1.5402 -6.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- -2.2746 -1.3985 -7.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- -4.1910 -2.8897 -7.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- -3.2472 -4.1092 -5.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- -3.9134 -5.1535 -6.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- -2.1665 -4.9863 -6.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- -1.8573 -4.1449 -8.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- -3.0266 -2.9688 -9.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- -3.5650 -4.5857 -9.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- -1.3535 0.1698 -6.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- 1.3348 1.0213 -6.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- 0.9583 3.1685 -7.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- -0.3070 2.3699 -8.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- 1.8349 2.6236 -9.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- 3.8087 1.2853 -8.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- 3.0354 0.5586 -7.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- 3.3982 2.2916 -7.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- 1.1904 -0.3464 -9.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- 1.9358 0.4608 -10.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- 0.2515 0.8050 -10.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- 1.0657 3.1282 -4.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- -1.2872 2.3289 -2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- -2.5682 2.9162 -3.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- -2.5137 6.0551 -2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- -3.8489 4.9849 -3.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- -4.6376 5.0030 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- -3.2695 6.0404 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- -4.5194 6.6425 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- -1.5071 4.3369 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- -2.9285 3.3318 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- -1.6119 5.8465 -4.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- -0.4535 5.2875 -5.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- -2.0385 4.5185 -5.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- 1.1445 2.7371 -2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- 2.5558 5.1870 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- 0.5228 4.4923 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- 1.5243 3.1389 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- 3.2729 3.4739 2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- 1.4374 6.8888 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- 4.4159 4.9793 3.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- 2.5975 8.3773 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- 4.0817 7.4338 3.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- 3.6816 3.9245 -3.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- 5.5857 1.9610 -2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- 4.5410 2.0609 -5.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- 4.0395 0.9155 -3.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- 6.7423 0.4620 -3.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- 5.5999 -0.4503 -4.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- 8.5388 0.5069 -6.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- 8.2998 -0.4453 -5.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- 5.7172 4.6080 -1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- 6.9763 6.5174 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- 8.3056 5.7761 -4.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- 8.9542 4.2621 -2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- 9.4300 5.8730 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- 8.5397 5.6658 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- 7.4075 4.4171 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- 10.3714 4.1560 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- 9.6164 2.9582 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- 8.7525 3.6419 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- 6.6606 1.0035 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- 6.8552 0.8854 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- 8.1422 1.6484 2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
251
  2 1 1 0
252
  3 2 1 0
253
  2 5 1 0
@@ -331,7 +331,7 @@
331
  80 82 2 0
332
  83 80 1 0
333
  80 89 1 0
334
- 83 81 1 6
335
  84 83 1 0
336
  83 88 1 0
337
  87 84 1 0
@@ -389,7 +389,7 @@
389
  16138 1 0
390
  16139 1 0
391
  17140 1 0
392
- 18141 1 6
393
  21142 1 0
394
  21143 1 0
395
  23144 1 0
@@ -398,7 +398,7 @@
398
  26147 1 0
399
  28148 1 0
400
  29149 1 0
401
- 30150 1 1
402
  33151 1 0
403
  33152 1 0
404
  34153 1 0
@@ -416,7 +416,7 @@
416
  45165 1 0
417
  45166 1 0
418
  46167 1 0
419
- 47168 1 6
420
  50169 1 0
421
  50170 1 0
422
  51171 1 0
@@ -465,7 +465,7 @@
465
  88214 1 0
466
  88215 1 0
467
  89216 1 0
468
- 90217 1 6
469
  93218 1 0
470
  93219 1 0
471
  95220 1 0
@@ -482,7 +482,7 @@
482
  108231 1 0
483
  108232 1 0
484
  109233 1 0
485
- 110234 1 1
486
  111235 1 0
487
  113236 1 0
488
  113237 1 0
 
2
  RDKit 3D
3
 
4
  246247 0 0 0 0 0 0 0 0999 V2000
5
+ 2.2703 2.1321 -1.8343 N 0 0 0 0 0 4 0 0 0 0 0 0
6
+ 3.6140 1.9263 -1.2412 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ 4.5073 1.1502 -2.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 5.4043 1.7114 -2.8533 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 3.4544 1.2798 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 4.1544 -0.1652 -2.4358 N 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 4.4024 -0.8138 -3.7279 C 0 0 2 0 0 0 0 0 0 0 0 0
12
+ 3.2190 -0.4701 -4.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 3.3713 -0.2600 -5.8756 O 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 4.4834 -2.3447 -3.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 5.9292 -2.8513 -3.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 6.0304 -4.3282 -3.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 5.3832 -5.2168 -4.0696 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.5113 -6.5527 -4.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 6.2263 -7.2242 -3.2018 N 0 0 0 0 0 4 0 0 0 0 0 0
20
+ 4.8895 -7.2268 -5.0710 N 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.9771 -0.5683 -4.0865 N 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 0.7136 -0.6278 -4.8266 C 0 0 2 0 0 0 0 0 0 0 0 0
23
+ 0.6167 -1.9295 -5.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 0.0320 -2.0116 -6.7288 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 0.4052 0.6420 -5.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -1.0268 1.0924 -5.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -1.9942 0.8889 -6.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -1.4201 1.6897 -4.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -3.3115 1.3025 -6.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.7361 2.1087 -4.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -3.6662 1.9231 -5.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.9544 2.3318 -4.8881 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 1.1327 -3.0530 -5.0110 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 0.9428 -4.3830 -5.5909 C 0 0 2 0 0 0 0 0 0 0 0 0
35
+ -0.3621 -5.0511 -5.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -1.0091 -5.7737 -5.8679 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.1066 -5.3131 -5.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 3.3661 -4.9281 -5.8114 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.6051 -4.9508 -3.7594 N 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -1.8381 -5.4072 -3.0716 C 0 0 2 0 0 0 0 0 0 0 0 0
41
+ -1.5023 -5.4675 -1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -1.7551 -6.4237 -0.8326 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -2.4453 -6.7297 -3.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -3.7081 -7.2493 -2.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -4.8802 -6.2654 -2.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -4.8167 -5.3964 -1.5798 N 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -5.8672 -4.7195 -1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -7.0829 -4.7854 -1.6264 N 0 0 0 0 0 4 0 0 0 0 0 0
49
+ -5.7069 -3.9603 -0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.0515 -4.2729 -1.0347 N 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -0.7608 -4.1676 0.3897 C 0 0 2 0 0 0 0 0 0 0 0 0
52
+ -2.1317 -4.2475 1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -3.1928 -4.0640 0.5089 O 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -0.0242 -2.8643 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 1.3601 -2.7589 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 1.3326 -2.1941 -1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 1.8935 -1.0644 -1.4908 O 0 0 0 0 0 1 0 0 0 0 0 0
58
+ 0.8087 -2.8949 -2.2393 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -2.0950 -4.5594 2.4463 N 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -3.3523 -4.9428 3.0871 C 0 0 2 0 0 0 0 0 0 0 0 0
61
+ -4.1982 -3.6809 3.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -5.1193 -3.3258 2.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -3.1523 -5.7822 4.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -3.0187 -7.2796 4.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -4.3263 -7.9046 3.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -5.2841 -7.2604 3.2158 O 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -4.3425 -9.2649 3.6557 N 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -3.7998 -2.9463 4.4588 N 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -4.5333 -1.7948 4.9583 C 0 0 2 0 0 0 0 0 0 0 0 0
70
+ -3.4763 -0.8604 5.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -2.4041 -1.2966 6.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -5.5355 -2.1987 6.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -6.6967 -3.0951 5.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -7.4499 -3.6643 6.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -7.6693 -2.3366 4.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -3.8420 0.4707 5.6343 N 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -2.9426 1.4830 6.1851 C 0 0 2 0 0 0 0 0 0 0 0 0
78
+ -1.6757 1.5831 5.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -1.6748 1.2112 4.0962 O 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -2.6682 1.2854 7.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -3.8062 1.7846 8.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -5.1191 1.0198 8.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -3.3506 1.6874 10.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 0.4309 3.6642 4.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -0.5877 2.2138 5.8505 N 0 0 0 0 0 0 0 0 0 0 0 0
86
+ -0.6011 4.3459 4.1998 O 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 0.6867 2.4658 5.1363 C 0 0 1 0 0 0 0 0 0 0 0 0
88
+ 1.1899 1.1693 4.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 3.0982 -0.2856 3.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 2.7776 -1.6037 4.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ 2.7097 0.9477 4.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ 1.6850 2.9620 6.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 1.4813 4.0304 3.3536 N 0 0 0 0 0 0 0 0 0 0 0 0
94
+ 1.4334 5.2377 2.5511 C 0 0 2 0 0 0 0 0 0 0 0 0
95
+ 1.0037 4.8499 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
96
+ 1.4857 3.8854 0.5211 O 0 0 0 0 0 0 0 0 0 0 0 0
97
+ 2.7893 5.9481 2.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ 3.3348 6.3104 3.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ 4.5283 5.7367 4.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 2.6487 7.2037 4.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
101
+ 5.0196 6.0422 5.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
102
+ 3.1406 7.5016 5.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
103
+ 4.3245 6.9235 6.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
104
+ 0.0797 5.7217 0.5417 N 0 0 0 0 0 0 0 0 0 0 0 0
105
+ -0.6411 5.2186 -0.6254 C 0 0 2 0 0 0 0 0 0 0 0 0
106
+ 0.3019 4.9363 -1.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ 0.1849 3.8994 -2.4770 O 0 0 0 0 0 0 0 0 0 0 0 0
108
+ -1.8154 6.0873 -1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ -1.5898 7.6003 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
110
+ -2.6548 8.3188 -1.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
111
+ -3.3074 7.7888 -2.7530 O 0 0 0 0 0 0 0 0 0 0 0 0
112
+ -2.7956 9.6408 -1.5829 N 0 0 0 0 0 0 0 0 0 0 0 0
113
+ 1.2408 5.9001 -2.1490 N 0 0 0 0 0 0 0 0 0 0 0 0
114
+ 1.5592 6.0749 -3.5668 C 0 0 2 0 0 0 0 0 0 0 0 0
115
+ 2.0953 4.8054 -4.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ 2.8374 3.9783 -3.6922 O 0 0 0 0 0 0 0 0 0 0 0 0
117
+ 2.4898 7.2695 -3.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ 3.9415 7.1083 -3.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ 4.8134 8.2685 -3.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ 6.2388 8.0570 -3.5364 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ 6.9604 8.6728 -2.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
122
+ 6.4331 9.5402 -1.7213 N 0 0 0 0 0 4 0 0 0 0 0 0
123
+ 8.2687 8.4042 -2.4901 N 0 0 0 0 0 0 0 0 0 0 0 0
124
+ 1.8072 1.2409 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
125
+ 1.6526 2.6892 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
126
+ 2.3580 2.6828 -2.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
127
+ 4.0563 2.9229 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
128
+ 2.5254 0.6991 0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
129
+ 3.4031 2.0516 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
130
+ 4.2926 0.6177 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
131
+ 3.3402 -0.5226 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
132
+ 5.3092 -0.3978 -4.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
133
+ 3.9934 -2.8351 -4.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
134
+ 3.9477 -2.6654 -2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
135
+ 6.3958 -2.7073 -4.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ 6.4958 -2.2600 -2.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ 7.0901 -4.5950 -3.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ 5.5777 -4.4906 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ 4.7639 -4.8347 -4.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ 6.6713 -6.7432 -2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ 6.3262 -8.2297 -3.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ 4.3785 -6.7091 -5.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ 4.9245 -8.2368 -5.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ 1.9388 -0.9523 -3.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ -0.0348 -0.7491 -4.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ 1.0511 1.4722 -5.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ 0.6117 0.5088 -6.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ -1.7307 0.3891 -7.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ -0.6992 1.8321 -3.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ -4.0555 1.1516 -6.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ -3.0127 2.5824 -3.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ -5.1087 2.6268 -3.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ 1.2130 -2.9536 -3.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ 0.8911 -4.2842 -6.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ 2.2627 -5.3300 -4.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ 1.9038 -6.3395 -5.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ 3.1387 -4.3086 -6.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ -0.0756 -4.2262 -3.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ -2.5704 -4.6035 -3.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ -2.7317 -6.6162 -4.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ -1.6860 -7.5212 -3.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ -4.0583 -8.1138 -3.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ -3.4711 -7.6467 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ -4.9366 -5.6359 -3.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ -5.7952 -6.8613 -2.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ -3.9854 -5.3556 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ -7.8566 -4.2766 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ -7.2683 -5.3602 -2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ -4.7851 -3.8743 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ -6.4578 -3.5746 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ -0.6147 -3.5979 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ -0.1627 -5.0393 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ -0.6387 -2.0039 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ 0.0957 -2.8089 1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ 1.9857 -2.1044 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ 1.8602 -3.7341 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ -1.2392 -4.9721 2.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ -3.9304 -5.5181 2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ -2.2532 -5.4488 4.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ -3.9979 -5.6333 5.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ -2.7086 -7.7839 5.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ -2.2551 -7.4655 3.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ -5.2047 -9.7331 3.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ -3.6236 -9.8084 4.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ -2.9703 -3.2077 4.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ -5.0214 -1.2809 4.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ -5.9485 -1.3010 6.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ -4.9830 -2.7253 6.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ -6.2996 -3.9560 5.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ -7.9062 -2.8707 7.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ -8.2439 -4.3475 6.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ -6.7735 -4.2352 7.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ -7.1779 -1.9959 3.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ -8.5045 -2.9791 4.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ -8.0803 -1.4583 5.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ -4.5627 0.7893 4.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ -3.4557 2.4447 6.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ -1.7637 1.8310 7.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ -2.4575 0.2349 7.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ -3.9948 2.8431 8.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ -5.8541 1.3390 9.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ -5.5645 1.2065 7.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ -4.9727 -0.0559 8.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ -4.1145 2.0911 10.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ -3.1574 0.6493 10.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ -2.4337 2.2640 10.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ -0.8557 2.9580 6.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ 0.7929 1.1430 3.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ 0.7638 0.2957 4.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ 2.6114 -0.2569 2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ 4.1799 -0.2487 3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ 1.6965 -1.7661 4.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ 3.1876 -2.4403 3.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ 3.2237 -1.6343 5.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ 3.1962 1.8164 3.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ 3.1212 0.8486 5.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ 2.6492 3.2463 5.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ 1.2939 3.8473 6.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ 1.8612 2.1970 6.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ 2.1944 3.3439 3.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ 0.6830 5.9184 2.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ 3.5158 5.3093 1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ 2.7137 6.8633 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ 5.0881 5.0358 3.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ 1.7175 7.6689 4.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ 5.9457 5.5854 5.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ 2.5940 8.1863 6.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ 4.7084 7.1618 7.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ -0.5063 6.1769 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ -1.0360 4.2372 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ -2.6817 5.8705 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ -2.1001 5.7621 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ -0.6318 7.8623 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ -1.5838 7.9738 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ -3.5456 10.1130 -2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ -2.6068 10.0057 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ 1.2181 6.7317 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ 0.5968 6.2800 -4.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ 1.7964 4.6726 -5.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ 2.0671 8.1771 -3.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ 2.5085 7.4522 -4.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ 4.3632 6.1699 -3.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ 3.9734 7.0474 -2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ 4.7424 8.3463 -4.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ 4.4732 9.2264 -3.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ 6.7670 7.4944 -4.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ 7.0123 9.9955 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ 5.4615 9.8127 -1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ 8.8503 8.8443 -1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ 8.7375 7.7645 -3.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
251
  2 1 1 0
252
  3 2 1 0
253
  2 5 1 0
 
331
  80 82 2 0
332
  83 80 1 0
333
  80 89 1 0
334
+ 83 81 1 1
335
  84 83 1 0
336
  83 88 1 0
337
  87 84 1 0
 
389
  16138 1 0
390
  16139 1 0
391
  17140 1 0
392
+ 18141 1 1
393
  21142 1 0
394
  21143 1 0
395
  23144 1 0
 
398
  26147 1 0
399
  28148 1 0
400
  29149 1 0
401
+ 30150 1 6
402
  33151 1 0
403
  33152 1 0
404
  34153 1 0
 
416
  45165 1 0
417
  45166 1 0
418
  46167 1 0
419
+ 47168 1 1
420
  50169 1 0
421
  50170 1 0
422
  51171 1 0
 
465
  88214 1 0
466
  88215 1 0
467
  89216 1 0
468
+ 90217 1 1
469
  93218 1 0
470
  93219 1 0
471
  95220 1 0
 
482
  108231 1 0
483
  108232 1 0
484
  109233 1 0
485
+ 110234 1 6
486
  111235 1 0
487
  113236 1 0
488
  113237 1 0
5zk5/5zk5_input_conf_7.sdf CHANGED
@@ -2,252 +2,252 @@
2
  RDKit 3D
3
 
4
  246247 0 0 0 0 0 0 0 0999 V2000
5
- -11.8089 -1.6726 1.2687 N 0 0 0 0 0 4 0 0 0 0 0 0
6
- -11.0299 -2.5466 0.3251 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -9.5281 -2.2370 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -8.7296 -3.0890 0.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- -11.5816 -2.4014 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -9.1566 -0.9492 0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0
11
- -7.7562 -0.5572 0.2668 C 0 0 2 0 0 0 0 0 0 0 0 0
12
- -7.6057 -0.3514 1.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -8.6050 -0.2014 2.5094 O 0 0 0 0 0 0 0 0 0 0 0 0
14
- -7.4063 0.7397 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -7.7569 0.6929 -1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -7.2029 1.8969 -2.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -7.7069 3.1419 -2.1392 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- -7.2640 4.3347 -2.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -7.9074 5.3723 -2.0649 N 0 0 0 0 0 4 0 0 0 0 0 0
20
- -6.3451 4.4616 -3.5135 N 0 0 0 0 0 0 0 0 0 0 0 0
21
- -6.3126 -0.3633 2.2630 N 0 0 0 0 0 0 0 0 0 0 0 0
22
- -5.9905 -0.0165 3.6563 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- -5.3953 1.4179 3.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -6.1553 2.3877 3.5214 O 0 0 0 0 0 0 0 0 0 0 0 0
25
- -5.1227 -1.1087 4.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -5.0853 -1.0917 5.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -6.0805 -1.7429 6.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -4.0457 -0.4537 6.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -6.0153 -1.7861 7.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- -3.9742 -0.4968 7.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -4.9519 -1.1727 8.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -4.8016 -1.2510 9.9348 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- -4.0383 1.5645 3.4024 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- -3.3911 2.8620 3.6607 C 0 0 1 0 0 0 0 0 0 0 0 0
35
- -2.3272 3.2417 2.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -1.5735 4.2038 2.8191 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- -2.6923 2.8434 5.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
38
- -1.6665 1.8247 5.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -2.2796 2.4258 1.5085 N 0 0 0 0 0 0 0 0 0 0 0 0
40
- -1.2297 2.6230 0.4922 C 0 0 1 0 0 0 0 0 0 0 0 0
41
- 0.1719 2.3716 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 0.2838 1.6714 2.1518 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- -1.3563 3.9498 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- -2.7350 4.2023 -0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- -3.3229 3.0270 -1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- -2.3411 2.4696 -2.5859 N 0 0 0 0 0 0 0 0 0 0 0 0
47
- -2.5833 1.3024 -3.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- -3.5368 0.4839 -2.9303 N 0 0 0 0 0 4 0 0 0 0 0 0
49
- -1.7012 1.0829 -4.2203 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- 1.2448 2.8851 0.4464 N 0 0 0 0 0 0 0 0 0 0 0 0
51
- 2.6138 2.9774 0.9346 C 0 0 1 0 0 0 0 0 0 0 0 0
52
- 3.6074 1.8932 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
53
- 4.0935 1.9683 -0.7156 O 0 0 0 0 0 0 0 0 0 0 0 0
54
- 2.7912 3.2485 2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
55
- 2.0516 4.4891 2.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
56
- 2.6637 5.7602 2.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
57
- 2.1374 6.1636 1.2294 O 0 0 0 0 0 1 0 0 0 0 0 0
58
- 3.5675 6.3867 2.9332 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- 3.9095 0.8763 1.2914 N 0 0 0 0 0 0 0 0 0 0 0 0
60
- 5.2549 0.3035 1.3402 C 0 0 1 0 0 0 0 0 0 0 0 0
61
- 5.6233 -0.5197 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- 4.7959 -0.8371 -0.7602 O 0 0 0 0 0 0 0 0 0 0 0 0
63
- 5.4953 -0.4847 2.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- 5.0149 -1.9380 2.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
65
- 4.5075 -2.4647 3.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
66
- 4.3908 -1.7899 4.8895 O 0 0 0 0 0 0 0 0 0 0 0 0
67
- 4.1316 -3.7789 3.8496 N 0 0 0 0 0 0 0 0 0 0 0 0
68
- 6.9696 -0.7949 -0.0273 N 0 0 0 0 0 0 0 0 0 0 0 0
69
- 7.5765 -1.2607 -1.2980 C 0 0 1 0 0 0 0 0 0 0 0 0
70
- 7.7558 -0.0668 -2.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
71
- 8.6488 -0.0916 -3.1173 O 0 0 0 0 0 0 0 0 0 0 0 0
72
- 6.8257 -2.4582 -1.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- 7.5504 -3.3473 -2.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- 7.5192 -2.7893 -4.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- 8.9766 -3.7164 -2.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
76
- 6.8439 0.9640 -2.1688 N 0 0 0 0 0 0 0 0 0 0 0 0
77
- 6.6273 2.0000 -3.1793 C 0 0 1 0 0 0 0 0 0 0 0 0
78
- 5.6887 1.3782 -4.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
79
- 5.9612 1.3752 -5.4328 O 0 0 0 0 0 0 0 0 0 0 0 0
80
- 7.8626 2.6670 -3.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- 8.6856 3.6031 -2.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- 7.8889 4.8281 -2.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
83
- 9.3177 2.9130 -1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
84
- 2.1730 0.1034 -3.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
85
- 4.4917 0.8809 -3.7175 N 0 0 0 0 0 0 0 0 0 0 0 0
86
- 1.0242 0.5127 -3.7388 O 0 0 0 0 0 0 0 0 0 0 0 0
87
- 3.3633 0.4397 -4.5867 C 0 0 1 0 0 0 0 0 0 0 0 0
88
- 3.6209 -0.9176 -5.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- 4.1158 -0.2781 -7.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- 4.8591 -0.7821 -9.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- 4.5447 -1.0469 -6.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- 2.8805 1.5721 -5.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
93
- 2.5296 -0.7450 -2.5642 N 0 0 0 0 0 0 0 0 0 0 0 0
94
- 1.6016 -1.7217 -1.9678 C 0 0 1 0 0 0 0 0 0 0 0 0
95
- 0.5320 -1.0557 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
96
- 0.7234 -0.0022 -0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0
97
- 2.4292 -2.7079 -1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- 1.7834 -4.0054 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- 1.4880 -4.9867 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- 1.5620 -4.2873 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
101
- 1.0042 -6.2370 -1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
102
- 1.0673 -5.5334 1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
103
- 0.8028 -6.5113 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
104
- -0.6089 -1.8093 -0.8680 N 0 0 0 0 0 0 0 0 0 0 0 0
105
- -1.7691 -1.2445 -0.1748 C 0 0 1 0 0 0 0 0 0 0 0 0
106
- -1.6557 -1.1534 1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- -2.6036 -0.7646 2.0535 O 0 0 0 0 0 0 0 0 0 0 0 0
108
- -3.0894 -1.9485 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- -3.1706 -3.4215 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
110
- -2.4450 -4.3267 -1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
111
- -1.8217 -3.9296 -2.1051 O 0 0 0 0 0 0 0 0 0 0 0 0
112
- -2.5447 -5.6609 -0.8348 N 0 0 0 0 0 0 0 0 0 0 0 0
113
- -0.4658 -1.5402 1.9172 N 0 0 0 0 0 0 0 0 0 0 0 0
114
- -0.1522 -1.3961 3.3418 C 0 0 2 0 0 0 0 0 0 0 0 0
115
- 1.2588 -0.8283 3.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- 2.0796 -0.9777 2.4842 O 0 0 0 0 0 0 0 0 0 0 0 0
117
- -0.1956 -2.7468 4.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- -0.7146 -2.6847 5.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- -0.0201 -1.7142 6.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- 1.4275 -1.8535 6.4583 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- 2.0467 -2.8985 7.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
122
- 1.4545 -3.9639 7.4628 N 0 0 0 0 0 4 0 0 0 0 0 0
123
- 3.3640 -2.6862 7.2540 N 0 0 0 0 0 0 0 0 0 0 0 0
124
- -11.3159 -1.6009 2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
125
- -11.8973 -0.7115 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
126
- -12.7427 -2.0582 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
127
- -11.1721 -3.5717 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
128
- -10.9342 -2.9329 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
129
- -11.6312 -1.3511 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
130
- -12.5873 -2.8342 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
131
- -9.8165 -0.1870 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
132
- -7.1061 -1.3783 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
133
- -7.9275 1.5872 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
134
- -6.3328 0.9413 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
135
- -7.3611 -0.2286 -2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- -8.8499 0.6764 -2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- -6.1050 1.8766 -2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- -7.5099 1.8209 -3.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- -8.7125 3.1463 -2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- -8.0732 5.2465 -1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- -7.4923 6.2803 -2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- -6.1888 5.4397 -3.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- -5.5444 -0.3666 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- -6.9342 0.0562 4.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- -5.5190 -2.0869 3.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- -4.1007 -1.1010 3.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- -6.9093 -2.2423 6.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- -3.2475 0.0476 5.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- -6.7770 -2.3194 8.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- -3.1422 -0.0331 8.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- -5.4956 -1.8179 10.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- -3.4227 0.7614 3.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- -4.1398 3.6558 3.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- -2.2285 3.8064 5.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- -3.4163 2.6232 5.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- -1.1162 1.9793 4.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- -3.1861 2.1365 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- -1.3601 1.8064 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- -1.1001 4.7945 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- -0.6203 3.9715 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- -3.4551 4.4913 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- -2.6471 5.0666 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- -4.2025 3.3637 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- -3.6734 2.2543 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- -1.9498 3.1615 -3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- -3.5179 -0.3061 -3.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- -0.7187 1.1329 -3.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- -1.7809 0.1858 -4.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- 1.1285 2.9899 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- 2.9835 3.8827 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- 3.8622 3.3575 2.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- 2.4594 2.3897 3.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- 2.0675 4.5377 4.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- 0.9959 4.4782 2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- 2.6040 6.9950 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- 3.1294 0.3835 1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- 5.9167 1.1750 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- 6.5714 -0.5050 2.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- 5.0326 0.0518 3.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- 5.8325 -2.5834 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- 4.1954 -2.0409 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- 3.6068 -4.1230 4.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- 4.0401 -4.2882 2.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- 7.6055 -0.3137 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- 8.5931 -1.5514 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- 5.8802 -2.1261 -2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- 6.5571 -3.1155 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- 6.9738 -4.2838 -2.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- 6.5458 -2.3431 -4.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- 8.3020 -2.0492 -4.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- 7.6690 -3.6111 -5.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- 9.0025 -4.1312 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- 9.3622 -4.4877 -3.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- 9.6530 -2.8589 -2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- 5.9833 0.7412 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- 6.0343 2.7847 -2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- 8.5292 1.9239 -4.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- 7.5144 3.2764 -4.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- 9.5152 3.9739 -3.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- 7.4064 5.3143 -3.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- 8.5603 5.5592 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- 7.1153 4.5661 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- 10.0312 3.5917 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- 8.5736 2.6298 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- 9.8719 2.0211 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- 4.2025 1.3287 -2.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- 2.6424 -1.3147 -5.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- 3.9963 -1.6396 -4.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- 3.0419 -0.4035 -7.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- 4.3201 0.7931 -7.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- 5.9406 -0.6595 -8.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- 4.5328 -0.2312 -9.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- 4.6363 -1.8419 -9.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- 5.5774 -0.8038 -6.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- 4.5663 -2.1167 -6.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- 2.3864 2.3516 -4.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- 3.6870 2.0737 -6.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- 2.1405 1.2133 -6.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- 3.5235 -0.8689 -2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- 1.1070 -2.2286 -2.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- 2.7841 -2.1837 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- 3.3414 -2.9891 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- 1.6664 -4.7996 -2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- 1.7996 -3.5512 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- 0.8103 -7.0007 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- 0.9182 -5.7489 2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- 0.4453 -7.4926 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- -0.7914 -2.5595 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- -1.8482 -0.2107 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -3.9145 -1.4103 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- -3.2570 -1.8349 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- -4.2286 -3.7116 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- -2.7878 -3.5970 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- -1.9516 -6.2547 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- -2.6897 -5.9546 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- 0.3337 -1.5698 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- -0.8394 -0.6594 3.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- 1.5294 -0.2801 4.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- -0.8503 -3.4420 3.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- 0.8071 -3.1999 4.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- -1.7832 -2.4399 5.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- -0.6398 -3.7026 5.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- -0.2717 -0.6830 6.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- -0.4055 -1.8579 7.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- 1.8977 -0.9854 6.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- 2.0820 -4.5774 7.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- 3.9085 -3.5241 7.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- 3.8119 -2.1729 6.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
251
  2 1 1 0
252
  3 2 1 0
253
  2 5 1 0
@@ -371,12 +371,12 @@
371
  1120 1 0
372
  1121 1 0
373
  1122 1 0
374
- 2123 1 1
375
  5124 1 0
376
  5125 1 0
377
  5126 1 0
378
  6127 1 0
379
- 7128 1 6
380
  10129 1 0
381
  10130 1 0
382
  11131 1 0
@@ -389,7 +389,7 @@
389
  16138 1 0
390
  16139 1 0
391
  17140 1 0
392
- 18141 1 1
393
  21142 1 0
394
  21143 1 0
395
  23144 1 0
@@ -416,13 +416,13 @@
416
  45165 1 0
417
  45166 1 0
418
  46167 1 0
419
- 47168 1 6
420
  50169 1 0
421
  50170 1 0
422
  51171 1 0
423
  51172 1 0
424
  55173 1 0
425
- 56174 1 1
426
  59175 1 0
427
  59176 1 0
428
  60177 1 0
@@ -441,7 +441,7 @@
441
  71190 1 0
442
  71191 1 0
443
  72192 1 0
444
- 73193 1 1
445
  76194 1 0
446
  76195 1 0
447
  77196 1 0
@@ -474,7 +474,7 @@
474
  98223 1 0
475
  99224 1 0
476
  100225 1 0
477
- 101226 1 6
478
  104227 1 0
479
  104228 1 0
480
  105229 1 0
@@ -482,7 +482,7 @@
482
  108231 1 0
483
  108232 1 0
484
  109233 1 0
485
- 110234 1 1
486
  111235 1 0
487
  113236 1 0
488
  113237 1 0
 
2
  RDKit 3D
3
 
4
  246247 0 0 0 0 0 0 0 0999 V2000
5
+ 1.4719 0.3975 -2.6544 N 0 0 0 0 0 4 0 0 0 0 0 0
6
+ 0.0098 0.1929 -2.4464 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -0.7699 1.4897 -2.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -0.1714 2.5201 -2.9636 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -0.2047 -0.3665 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -2.1333 1.4116 -2.4880 N 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -2.9669 2.6087 -2.5927 C 0 0 2 0 0 0 0 0 0 0 0 0
12
+ -4.2309 2.4372 -1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -5.3504 2.8190 -2.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -3.3257 2.9485 -4.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -3.7562 4.4189 -4.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -5.1176 4.5926 -4.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -6.2174 4.1971 -4.0255 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -7.4893 4.5836 -4.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -7.9467 5.3491 -5.0991 N 0 0 0 0 0 4 0 0 0 0 0 0
20
+ -8.3509 4.1838 -3.1584 N 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -3.9985 1.9278 -0.4617 N 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -5.0226 1.9849 0.5812 C 0 0 2 0 0 0 0 0 0 0 0 0
23
+ -4.5231 2.9322 1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -4.4859 4.1576 1.5150 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -5.6000 0.6106 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -4.6387 -0.4373 1.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -4.6747 -0.8388 2.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -3.6954 -1.0296 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -3.7277 -1.7279 3.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.7728 -1.9517 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -2.7672 -2.2518 2.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -1.7709 -3.0559 2.9491 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -3.9802 2.3540 2.7983 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -3.4918 3.1257 3.9387 C 0 0 2 0 0 0 0 0 0 0 0 0
35
+ -2.0893 3.6902 3.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -1.3124 3.1866 2.8218 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -3.3685 2.2074 5.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -4.6559 1.7567 5.5775 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -1.7173 4.7623 4.4395 N 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -0.3301 5.2358 4.4894 C 0 0 2 0 0 0 0 0 0 0 0 0
41
+ 0.4075 4.5424 5.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 1.0673 5.1574 6.4902 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -0.2734 6.7695 4.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -0.7083 7.4560 3.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -0.3801 8.9483 3.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -0.7717 9.5832 2.0606 N 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -0.5025 10.8615 1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 0.1657 11.6711 2.5595 N 0 0 0 0 0 4 0 0 0 0 0 0
49
+ -0.9155 11.3406 0.5652 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 0.3473 3.1755 5.6193 N 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 0.9163 2.2890 6.6491 C 0 0 2 0 0 0 0 0 0 0 0 0
52
+ 2.3640 1.8595 6.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 2.8554 0.8048 6.7333 O 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 0.0061 1.0670 6.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -0.1145 0.1841 5.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -1.2328 -0.8580 5.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -1.0104 -1.9443 5.0726 O 0 0 0 0 0 1 0 0 0 0 0 0
58
+ -2.2896 -0.4823 6.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 3.1107 2.7469 5.5912 N 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 4.5395 2.5726 5.3153 C 0 0 2 0 0 0 0 0 0 0 0 0
61
+ 4.9497 1.3632 4.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 5.9302 1.4184 3.6836 O 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 5.4170 2.6122 6.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 5.5736 4.0286 7.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 5.3306 4.0959 8.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 4.2347 4.3729 9.0827 O 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 6.4145 3.8165 9.3780 N 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 4.1874 0.2211 4.5356 N 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 4.7094 -1.1205 4.1873 C 0 0 2 0 0 0 0 0 0 0 0 0
70
+ 4.9484 -1.3095 2.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 5.5636 -2.2597 2.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 3.6864 -2.1685 4.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 4.2126 -3.6092 4.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 5.3068 -3.7192 5.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 3.0487 -4.5375 5.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 4.3126 -0.3929 1.8360 N 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 4.7805 -0.1879 0.4531 C 0 0 2 0 0 0 0 0 0 0 0 0
78
+ 4.3874 -1.3592 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 4.8805 -1.5331 -1.6048 O 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 6.2789 0.1498 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 6.7793 0.8676 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 6.1482 2.2493 -1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 8.3027 1.0146 -0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 2.3951 -3.1185 -2.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 3.3040 -2.0983 -0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 2.2081 -1.9747 -2.5495 O 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 2.9150 -3.4026 -0.6618 C 0 0 1 0 0 0 0 0 0 0 0 0
88
+ 1.7552 -3.9545 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 1.1259 -6.2903 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 0.2218 -5.8097 2.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ 1.1769 -5.3387 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ 4.1154 -4.3730 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 2.0676 -4.2078 -2.8997 N 0 0 0 0 0 0 0 0 0 0 0 0
94
+ 1.7698 -4.0358 -4.3359 C 0 0 2 0 0 0 0 0 0 0 0 0
95
+ 0.4092 -3.3039 -4.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -0.3212 -2.9217 -3.6151 O 0 0 0 0 0 0 0 0 0 0 0 0
97
+ 1.7548 -5.3852 -5.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ 2.9740 -6.2218 -4.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ 2.8275 -7.4744 -4.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 4.2671 -5.7460 -5.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
101
+ 3.9486 -8.2242 -3.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
102
+ 5.3874 -6.4973 -4.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
103
+ 5.2257 -7.7343 -4.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
104
+ 0.0434 -3.0564 -5.8494 N 0 0 0 0 0 0 0 0 0 0 0 0
105
+ -0.9040 -1.9794 -6.1747 C 0 0 2 0 0 0 0 0 0 0 0 0
106
+ -2.4084 -2.1681 -5.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ -3.2831 -1.4158 -6.2365 O 0 0 0 0 0 0 0 0 0 0 0 0
108
+ -0.8532 -1.6388 -7.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ -0.8638 -0.1264 -7.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
110
+ 0.4738 0.5033 -7.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
111
+ 1.4317 -0.1205 -7.1343 O 0 0 0 0 0 0 0 0 0 0 0 0
112
+ 0.5570 1.8346 -7.8630 N 0 0 0 0 0 0 0 0 0 0 0 0
113
+ -2.7002 -3.1412 -4.8658 N 0 0 0 0 0 0 0 0 0 0 0 0
114
+ -3.9814 -3.1536 -4.1819 C 0 0 2 0 0 0 0 0 0 0 0 0
115
+ -3.7859 -2.3348 -2.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ -3.3885 -1.1681 -2.8592 O 0 0 0 0 0 0 0 0 0 0 0 0
117
+ -4.4613 -4.5818 -3.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ -4.5537 -5.4817 -5.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ -5.6223 -5.0950 -6.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ -6.9573 -5.5858 -5.7865 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ -7.9791 -5.7886 -6.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
122
+ -7.9006 -5.4744 -7.9382 N 0 0 0 0 0 4 0 0 0 0 0 0
123
+ -9.1277 -6.3204 -6.1915 N 0 0 0 0 0 0 0 0 0 0 0 0
124
+ 1.9216 0.9739 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
125
+ 1.6774 0.8192 -3.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
126
+ 1.9393 -0.5334 -2.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
127
+ -0.3067 -0.5213 -3.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
128
+ -1.1769 -0.8731 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
129
+ -0.2292 0.4188 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
130
+ 0.5507 -1.1025 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
131
+ -2.6024 0.4993 -2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
132
+ -2.3950 3.4438 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
133
+ -2.4546 2.7824 -4.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
134
+ -4.0980 2.2627 -4.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
135
+ -3.0014 4.9316 -4.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ -3.7864 4.9407 -3.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ -5.2411 5.6504 -5.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ -5.1610 3.9850 -5.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ -5.9815 3.6352 -3.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ -8.9236 5.6129 -5.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ -7.3386 5.6816 -5.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ -8.0264 3.6213 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ -9.3142 4.4814 -3.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ -3.0398 1.7923 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ -5.8825 2.5270 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ -6.1066 0.1793 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ -6.3869 0.7662 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ -5.4103 -0.4277 3.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ -3.6645 -0.7667 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ -3.7328 -2.0013 4.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ -2.0141 -2.3956 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ -1.5251 -2.7249 3.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ -3.6401 1.4037 2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ -4.1943 3.9445 4.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ -2.7811 1.3318 4.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ -2.8870 2.7009 6.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ -4.4703 0.9934 6.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ -2.2850 4.9377 5.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ 0.1902 4.9261 3.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ 0.7557 7.0722 4.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ -0.9060 7.1096 5.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ -1.7857 7.3126 3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ -0.1976 6.9904 2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ -0.9283 9.4446 4.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ 0.6968 9.0849 3.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ -1.2729 9.0246 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ 0.3438 12.6417 2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ 0.5027 11.3616 3.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ -1.4121 10.7701 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ -0.7452 12.2992 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ 0.0876 2.7430 4.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ 0.9507 2.8350 7.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ -0.9901 1.4236 7.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ 0.3733 0.4466 7.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ 0.8375 -0.3249 5.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ -0.3525 0.7783 4.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ 2.7815 3.7076 5.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ 4.7898 3.4442 4.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ 6.4214 2.2322 6.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ 5.0189 1.9382 7.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ 6.5811 4.3983 6.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ 4.8845 4.7397 6.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ 7.2226 3.3227 9.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ 6.2774 3.8216 10.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ 3.6638 0.2076 5.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ 5.6804 -1.2164 4.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ 3.2845 -1.8656 5.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ 2.8254 -2.1673 3.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ 4.6179 -3.9492 3.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ 4.9626 -3.3181 6.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ 5.5897 -4.7657 6.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ 6.2088 -3.1740 5.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ 2.2468 -4.4686 4.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ 2.6385 -4.2796 6.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ 3.3829 -5.5795 5.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ 4.0367 0.4448 2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ 4.1870 0.6672 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ 6.5366 0.7815 1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ 6.8622 -0.7732 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ 6.5452 0.2579 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ 5.0632 2.1873 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ 6.5413 2.7278 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ 6.3676 2.9051 -0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ 8.6785 1.5304 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ 8.6059 1.6014 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ 8.7928 0.0366 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ 3.2049 -2.0381 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ 2.1075 -3.9546 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ 0.9277 -3.2323 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ 2.1414 -6.4452 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ 0.7708 -7.2671 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ 0.6106 -4.8980 2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ -0.7899 -5.6050 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ 0.1577 -6.5734 2.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ 1.7460 -5.8400 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ 0.1605 -5.2057 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ 3.8476 -5.3873 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ 4.5366 -4.4460 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ 4.9231 -4.0462 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ 2.5797 -5.0565 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ 2.5531 -3.3753 -4.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ 1.7041 -5.2210 -6.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ 0.8454 -5.9384 -4.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ 1.8431 -7.8782 -3.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ 4.4256 -4.7837 -5.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ 3.8290 -9.1941 -3.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ 6.3917 -6.1173 -4.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ 6.1042 -8.3180 -3.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ 0.7995 -3.1670 -6.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ -0.5691 -1.1165 -5.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ -1.7056 -2.0915 -8.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ 0.0417 -2.0630 -8.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ -1.6301 0.3616 -7.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ -1.0836 0.0752 -8.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ -0.1464 2.3323 -8.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ 1.4687 2.2730 -7.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ -1.8904 -3.4611 -4.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ -4.7437 -2.6205 -4.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ -4.0390 -2.8630 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ -5.4382 -4.5543 -3.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ -3.7759 -5.0615 -3.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ -3.5771 -5.4946 -5.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ -4.7317 -6.5126 -4.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ -5.3600 -5.5644 -7.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ -5.6760 -4.0131 -6.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ -7.1046 -5.8819 -4.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ -7.0589 -5.0866 -8.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ -8.6577 -5.6787 -8.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ -9.8725 -6.5687 -6.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ -9.2492 -6.6144 -5.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
251
  2 1 1 0
252
  3 2 1 0
253
  2 5 1 0
 
371
  1120 1 0
372
  1121 1 0
373
  1122 1 0
374
+ 2123 1 6
375
  5124 1 0
376
  5125 1 0
377
  5126 1 0
378
  6127 1 0
379
+ 7128 1 1
380
  10129 1 0
381
  10130 1 0
382
  11131 1 0
 
389
  16138 1 0
390
  16139 1 0
391
  17140 1 0
392
+ 18141 1 6
393
  21142 1 0
394
  21143 1 0
395
  23144 1 0
 
416
  45165 1 0
417
  45166 1 0
418
  46167 1 0
419
+ 47168 1 1
420
  50169 1 0
421
  50170 1 0
422
  51171 1 0
423
  51172 1 0
424
  55173 1 0
425
+ 56174 1 6
426
  59175 1 0
427
  59176 1 0
428
  60177 1 0
 
441
  71190 1 0
442
  71191 1 0
443
  72192 1 0
444
+ 73193 1 6
445
  76194 1 0
446
  76195 1 0
447
  77196 1 0
 
474
  98223 1 0
475
  99224 1 0
476
  100225 1 0
477
+ 101226 1 1
478
  104227 1 0
479
  104228 1 0
480
  105229 1 0
 
482
  108231 1 0
483
  108232 1 0
484
  109233 1 0
485
+ 110234 1 6
486
  111235 1 0
487
  113236 1 0
488
  113237 1 0
5zk5/5zk5_input_conf_8.sdf CHANGED
@@ -2,252 +2,252 @@
2
  RDKit 3D
3
 
4
  246247 0 0 0 0 0 0 0 0999 V2000
5
- -0.8426 -1.4471 12.1055 N 0 0 0 0 0 4 0 0 0 0 0 0
6
- -0.2546 -1.1458 10.7515 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -1.3292 -0.6957 9.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -1.0558 0.0947 8.8582 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- 0.4911 -2.3715 10.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -2.5785 -1.2552 9.9621 N 0 0 0 0 0 0 0 0 0 0 0 0
11
- -3.6953 -1.0550 8.9968 C 0 0 2 0 0 0 0 0 0 0 0 0
12
- -3.4685 -2.0645 7.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -2.6071 -2.9405 7.9827 O 0 0 0 0 0 0 0 0 0 0 0 0
14
- -4.0602 0.4033 8.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -3.3296 1.0937 7.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -4.2955 1.8831 6.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -5.1243 0.9589 5.8996 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- -6.4638 0.8903 5.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -6.9753 0.0637 5.0380 N 0 0 0 0 0 4 0 0 0 0 0 0
20
- -7.1713 1.4893 6.8558 N 0 0 0 0 0 0 0 0 0 0 0 0
21
- -4.3402 -2.0394 6.7852 N 0 0 0 0 0 0 0 0 0 0 0 0
22
- -4.0466 -2.8527 5.5899 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- -3.4323 -1.9290 4.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -3.6936 -0.7307 4.4720 O 0 0 0 0 0 0 0 0 0 0 0 0
25
- -5.2897 -3.5778 5.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -4.8614 -4.7972 4.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -4.4224 -5.9454 4.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -4.7281 -4.7376 2.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -3.7857 -6.9797 4.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- -4.0833 -5.7668 2.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -3.5763 -6.8555 2.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -2.8085 -7.7966 2.2700 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- -2.5513 -2.5370 3.6489 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- -1.5825 -1.7103 2.9126 C 0 0 1 0 0 0 0 0 0 0 0 0
35
- -0.6616 -1.0936 4.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -0.5010 -1.6560 5.0855 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- -2.2226 -0.7241 1.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
38
- -3.0366 -1.3859 0.9551 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- 0.0169 0.0422 3.6864 N 0 0 0 0 0 0 0 0 0 0 0 0
40
- 0.6788 0.8731 4.6898 C 0 0 1 0 0 0 0 0 0 0 0 0
41
- 1.0468 2.2508 4.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 1.2071 3.2438 4.8016 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 1.9002 0.2268 5.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- 3.0822 -0.1109 4.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.9077 -1.4128 3.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- 3.6269 -1.3045 2.4164 N 0 0 0 0 0 0 0 0 0 0 0 0
47
- 3.1539 -0.5906 1.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- 1.9916 -0.0430 1.3379 N 0 0 0 0 0 4 0 0 0 0 0 0
49
- 4.0495 -0.4871 0.3684 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- 1.2732 2.2611 2.7382 N 0 0 0 0 0 0 0 0 0 0 0 0
51
- 1.7335 3.4653 2.0541 C 0 0 1 0 0 0 0 0 0 0 0 0
52
- 1.4554 3.3016 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
53
- 1.7460 2.2824 -0.0861 O 0 0 0 0 0 0 0 0 0 0 0 0
54
- 3.2375 3.6908 2.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
55
- 3.5999 5.1768 2.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
56
- 5.0764 5.4145 2.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
57
- 5.8363 4.5888 1.6616 O 0 0 0 0 0 1 0 0 0 0 0 0
58
- 5.5950 6.3024 3.0566 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- 0.8449 4.3946 -0.0559 N 0 0 0 0 0 0 0 0 0 0 0 0
60
- 0.8266 4.5164 -1.5157 C 0 0 1 0 0 0 0 0 0 0 0 0
61
- 2.1506 5.1810 -1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- 2.9780 5.5748 -1.1163 O 0 0 0 0 0 0 0 0 0 0 0 0
63
- -0.3676 5.3421 -1.9895 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- -1.6880 4.5954 -1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
65
- -2.8668 5.4198 -2.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
66
- -2.7829 6.5394 -2.7462 O 0 0 0 0 0 0 0 0 0 0 0 0
67
- -4.0777 4.8146 -2.0921 N 0 0 0 0 0 0 0 0 0 0 0 0
68
- 2.3551 5.2561 -3.2974 N 0 0 0 0 0 0 0 0 0 0 0 0
69
- 3.5591 5.7864 -3.9411 C 0 0 1 0 0 0 0 0 0 0 0 0
70
- 4.6951 4.7327 -4.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
71
- 5.7766 4.9418 -4.5463 O 0 0 0 0 0 0 0 0 0 0 0 0
72
- 4.0642 7.1549 -3.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- 3.1823 8.3630 -3.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- 3.8383 9.6612 -3.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- 1.7566 8.2954 -3.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
76
- 4.3552 3.4894 -3.4933 N 0 0 0 0 0 0 0 0 0 0 0 0
77
- 4.7985 2.2777 -4.1631 C 0 0 1 0 0 0 0 0 0 0 0 0
78
- 3.5755 1.8703 -5.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
79
- 2.8197 2.7302 -5.5171 O 0 0 0 0 0 0 0 0 0 0 0 0
80
- 5.2751 1.2226 -3.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- 6.6026 1.5824 -2.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- 6.4100 2.5160 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
83
- 7.3151 0.3077 -2.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
84
- 0.9781 0.3030 -5.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
85
- 3.4145 0.5313 -5.3356 N 0 0 0 0 0 0 0 0 0 0 0 0
86
- 0.8683 0.6009 -4.3814 O 0 0 0 0 0 0 0 0 0 0 0 0
87
- 2.3701 0.0483 -6.2661 C 0 0 1 0 0 0 0 0 0 0 0 0
88
- 2.5388 -1.4807 -6.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- 5.0970 -1.6165 -6.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- 6.1828 -2.1563 -7.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- 3.7050 -1.9426 -7.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- 2.4416 0.7866 -7.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
93
- -0.1412 0.0967 -6.3608 N 0 0 0 0 0 0 0 0 0 0 0 0
94
- -1.3745 0.8652 -6.0995 C 0 0 1 0 0 0 0 0 0 0 0 0
95
- -1.9514 0.7276 -4.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
96
- -2.5765 1.6391 -4.1341 O 0 0 0 0 0 0 0 0 0 0 0 0
97
- -2.4739 0.5402 -7.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- -2.7678 -0.9358 -7.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- -3.7489 -1.5657 -6.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- -2.0572 -1.7033 -8.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
101
- -3.9797 -2.9357 -6.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
102
- -2.2868 -3.0755 -8.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
103
- -3.2396 -3.6922 -7.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
104
- -1.8292 -0.5157 -4.1129 N 0 0 0 0 0 0 0 0 0 0 0 0
105
- -2.2142 -0.7914 -2.7285 C 0 0 1 0 0 0 0 0 0 0 0 0
106
- -1.1566 -1.6760 -2.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- -1.3756 -2.2214 -0.9531 O 0 0 0 0 0 0 0 0 0 0 0 0
108
- -3.5949 -1.4612 -2.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- -4.7472 -0.4558 -2.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
110
- -6.0912 -1.1499 -2.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
111
- -6.2479 -2.3636 -2.8564 O 0 0 0 0 0 0 0 0 0 0 0 0
112
- -7.1603 -0.2997 -2.8736 N 0 0 0 0 0 0 0 0 0 0 0 0
113
- 0.0559 -1.7944 -2.6787 N 0 0 0 0 0 0 0 0 0 0 0 0
114
- 1.0826 -2.7077 -2.1927 C 0 0 2 0 0 0 0 0 0 0 0 0
115
- 2.4493 -2.0145 -2.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- 2.8809 -1.3069 -3.0881 O 0 0 0 0 0 0 0 0 0 0 0 0
117
- 1.2062 -3.9660 -3.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- -0.0905 -4.7375 -3.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- -0.8160 -5.3057 -2.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- 0.0323 -6.2535 -1.4244 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- -0.4085 -6.8485 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
122
- -1.2874 -6.4289 0.5431 N 0 0 0 0 0 4 0 0 0 0 0 0
123
- 0.2338 -8.0103 -0.0410 N 0 0 0 0 0 0 0 0 0 0 0 0
124
- -1.5072 -0.7074 12.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
125
- -1.3623 -2.3346 12.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
126
- -0.1127 -1.4945 12.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
127
- 0.4264 -0.3035 10.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
128
- 1.2626 -2.6744 10.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
129
- 0.9766 -2.1585 9.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
130
- -0.1862 -3.2242 10.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
131
- -2.5416 -2.2375 10.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
132
- -4.5549 -1.4734 9.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
133
- -3.9084 1.0012 9.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
134
- -5.1364 0.4272 8.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
135
- -2.7874 0.3739 6.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- -2.5975 1.7986 7.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- -3.7155 2.4822 5.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- -4.8785 2.5892 7.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- -4.6285 0.4648 5.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- -6.4888 0.1197 4.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- -7.9732 0.1521 4.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- -8.1585 1.2646 6.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- -4.8648 -1.1811 6.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- -3.2826 -3.5853 5.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- -5.9410 -3.8983 5.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- -5.8920 -2.9069 4.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- -4.5347 -6.0302 6.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- -5.0646 -3.8695 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- -3.4072 -7.8491 4.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- -3.9527 -5.6912 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- -2.4140 -7.3762 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- -2.2319 -3.4626 3.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- -0.9722 -2.4221 2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- -2.8400 0.0267 2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- -1.4569 -0.1730 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- -2.4289 -1.9166 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- -0.1386 0.4840 2.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- -0.0766 1.0609 5.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- 2.2665 0.9364 6.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- 1.6027 -0.6662 5.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- 3.3057 0.7393 3.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- 3.9771 -0.2302 5.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- 3.3351 -2.2440 4.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- 1.8711 -1.6874 3.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- 4.2154 -2.0946 2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- 1.8897 0.4764 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- 5.0019 -0.3700 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- 3.8250 0.2527 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- 1.5406 1.3706 2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- 1.1499 4.3055 2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- 3.5467 3.2796 3.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- 3.8193 3.1410 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- 3.1120 5.6619 3.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- 3.2535 5.6729 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- 6.7499 4.9190 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- 0.9704 5.2770 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- 0.8001 3.5086 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- -0.3943 6.3088 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- -0.2666 5.5780 -3.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- -1.6744 3.6676 -2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- -1.8377 4.3515 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- -4.1733 3.8828 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- -4.9014 5.3056 -2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- 1.7153 4.7699 -3.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- 3.2669 5.9178 -4.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- 4.2222 7.1542 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- 5.0550 7.3359 -3.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- 3.1337 8.4093 -4.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- 4.8497 9.7634 -3.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- 3.2599 10.5335 -3.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- 3.9004 9.6922 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- 1.7362 8.1369 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- 1.1928 7.4930 -3.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- 1.2117 9.2215 -3.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- 3.4130 3.4474 -3.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- 5.6058 2.5109 -4.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- 5.4372 0.2804 -3.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- 4.4953 1.0063 -2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- 7.2686 2.0756 -3.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- 6.0209 3.4910 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- 7.3640 2.6924 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- 5.7156 2.0770 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- 7.4779 -0.3798 -2.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- 8.2898 0.5430 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- 6.7183 -0.2168 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- 3.5349 -0.0752 -4.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- 1.6220 -1.8812 -6.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- 2.6255 -1.9883 -5.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- 5.2241 -2.0535 -5.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- 5.2409 -0.5389 -6.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- 7.1726 -1.9491 -7.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- 6.0869 -3.2377 -7.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- 6.1268 -1.6780 -8.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- 3.5939 -1.5298 -8.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- 3.6227 -3.0302 -7.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- 3.4798 0.9121 -7.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- 1.9839 1.7783 -7.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- 1.9037 0.2405 -8.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- 0.0518 -0.0451 -7.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- -1.0969 1.9260 -6.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- -2.1685 0.9440 -8.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- -3.4021 1.0658 -6.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- -4.3440 -0.9915 -5.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- -1.3162 -1.2452 -8.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- -4.7395 -3.4154 -6.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- -1.7269 -3.6647 -9.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- -3.4238 -4.7626 -7.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- -1.3612 -1.2356 -4.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- -2.2295 0.1492 -2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -3.7235 -2.0135 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- -3.6846 -2.2163 -3.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- -4.6658 0.1612 -3.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- -4.7389 0.2007 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- -8.0881 -0.7016 -2.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- -7.0712 0.7114 -2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- 0.3323 -1.0305 -3.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- 0.8571 -2.9918 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- 3.0920 -2.2846 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- 1.6194 -3.6810 -4.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- 1.9507 -4.6403 -2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- -0.7834 -4.0873 -3.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- 0.1502 -5.5623 -4.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- -1.1320 -4.5009 -1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- -1.7166 -5.8270 -2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- 0.4531 -6.9329 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- -1.6011 -5.5054 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- 1.2379 -7.9541 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- -0.0089 -8.3604 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
251
  2 1 1 0
252
  3 2 1 0
253
  2 5 1 0
@@ -331,7 +331,7 @@
331
  80 82 2 0
332
  83 80 1 0
333
  80 89 1 0
334
- 83 81 1 1
335
  84 83 1 0
336
  83 88 1 0
337
  87 84 1 0
@@ -389,7 +389,7 @@
389
  16138 1 0
390
  16139 1 0
391
  17140 1 0
392
- 18141 1 1
393
  21142 1 0
394
  21143 1 0
395
  23144 1 0
@@ -398,12 +398,12 @@
398
  26147 1 0
399
  28148 1 0
400
  29149 1 0
401
- 30150 1 6
402
  33151 1 0
403
  33152 1 0
404
  34153 1 0
405
  35154 1 0
406
- 36155 1 1
407
  39156 1 0
408
  39157 1 0
409
  40158 1 0
@@ -416,7 +416,7 @@
416
  45165 1 0
417
  45166 1 0
418
  46167 1 0
419
- 47168 1 1
420
  50169 1 0
421
  50170 1 0
422
  51171 1 0
@@ -430,7 +430,7 @@
430
  63179 1 0
431
  63180 1 0
432
  64181 1 0
433
- 65182 1 6
434
  68183 1 0
435
  68184 1 0
436
  69185 1 0
@@ -465,7 +465,7 @@
465
  88214 1 0
466
  88215 1 0
467
  89216 1 0
468
- 90217 1 6
469
  93218 1 0
470
  93219 1 0
471
  95220 1 0
@@ -474,7 +474,7 @@
474
  98223 1 0
475
  99224 1 0
476
  100225 1 0
477
- 101226 1 1
478
  104227 1 0
479
  104228 1 0
480
  105229 1 0
 
2
  RDKit 3D
3
 
4
  246247 0 0 0 0 0 0 0 0999 V2000
5
+ 4.5957 -4.3484 0.9376 N 0 0 0 0 0 4 0 0 0 0 0 0
6
+ 4.7011 -2.8538 0.9312 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ 3.4096 -2.2427 1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 2.3816 -2.9107 1.5731 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 4.9020 -2.3930 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 3.5168 -0.9270 1.9139 N 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 2.3288 -0.1100 2.2423 C 0 0 2 0 0 0 0 0 0 0 0 0
12
+ 1.5665 -0.6152 3.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 0.3795 -0.9640 3.4805 O 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 1.4456 0.1061 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 0.6093 1.4009 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -0.8882 1.1290 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.4008 1.5230 2.5795 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -2.5696 1.1164 3.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -3.4523 0.4057 2.3857 N 0 0 0 0 0 4 0 0 0 0 0 0
20
+ -2.8779 1.4797 4.3418 N 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 2.3166 -0.5241 4.6311 N 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 1.8159 -0.9077 5.9628 C 0 0 2 0 0 0 0 0 0 0 0 0
23
+ 1.3956 0.3581 6.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 1.4218 0.4242 7.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.9155 -1.6581 6.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 3.6589 -2.6859 5.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 5.0551 -2.6037 5.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 2.9708 -3.7093 5.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 5.7427 -3.4991 4.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 3.6466 -4.5950 4.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 5.0236 -4.4830 4.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 5.6651 -5.3035 3.4057 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 0.9831 1.4010 5.9504 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 0.9845 2.8011 6.3966 C 0 0 2 0 0 0 0 0 0 0 0 0
35
+ 0.1905 3.5445 5.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -0.5913 2.9292 4.5486 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.4333 3.3115 6.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 3.3215 2.2988 7.0551 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 0.3075 4.8966 5.1973 N 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 0.1573 5.6205 3.9132 C 0 0 2 0 0 0 0 0 0 0 0 0
41
+ 1.5824 5.6054 3.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 2.1603 4.5290 3.0663 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -0.6123 6.9169 4.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -0.8211 7.8782 3.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -1.6199 9.1098 3.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -3.0457 9.0140 3.0715 N 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -3.5243 9.1832 1.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -2.7423 9.5464 0.8086 N 0 0 0 0 0 4 0 0 0 0 0 0
49
+ -4.8326 8.9904 1.6100 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 2.1532 6.8071 2.9267 N 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 3.5925 6.9734 2.6805 C 0 0 2 0 0 0 0 0 0 0 0 0
52
+ 4.2580 6.0721 1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 4.2489 6.3791 0.3881 O 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 4.4682 7.2115 3.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 3.9465 6.7093 5.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 2.5931 7.2573 5.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 1.9047 6.4862 6.4363 O 0 0 0 0 0 1 0 0 0 0 0 0
58
+ 2.2014 8.3026 5.1045 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 4.8468 4.9158 2.0239 N 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 5.4950 3.9927 1.1072 C 0 0 2 0 0 0 0 0 0 0 0 0
61
+ 4.4152 3.2119 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 3.6982 2.3443 0.8108 O 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 6.5370 3.0838 1.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 6.0462 1.9364 2.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 5.3119 2.3573 3.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 5.1623 3.5321 4.2951 O 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 4.8221 1.3334 4.7032 N 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 4.2520 3.6507 -0.9956 N 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 3.0290 3.3603 -1.7489 C 0 0 2 0 0 0 0 0 0 0 0 0
70
+ 2.8500 1.8638 -2.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 3.5968 0.9642 -1.8204 O 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 2.8666 4.3711 -2.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 3.6083 4.0831 -4.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 3.2291 5.1512 -5.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 5.1334 4.0372 -4.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 1.7193 1.6414 -2.9900 N 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 1.1639 0.3432 -3.4339 C 0 0 2 0 0 0 0 0 0 0 0 0
78
+ -0.1513 0.1523 -2.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -0.2014 0.2659 -1.4227 O 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 2.1129 -0.8561 -3.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 1.7842 -2.1445 -4.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 1.5209 -1.8898 -5.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 0.6521 -2.9586 -3.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -2.8402 -0.5881 -1.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -1.2920 -0.0629 -3.3856 N 0 0 0 0 0 0 0 0 0 0 0 0
86
+ -3.1890 -0.0705 -0.3937 O 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -2.6232 0.2261 -2.7961 C 0 0 1 0 0 0 0 0 0 0 0 0
88
+ -3.7355 -0.2499 -3.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -4.7998 -0.1553 -6.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -6.2500 -0.2287 -5.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -3.8597 0.5285 -5.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -2.7762 1.7257 -2.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
93
+ -2.7282 -1.9514 -1.6141 N 0 0 0 0 0 0 0 0 0 0 0 0
94
+ -2.8385 -2.9664 -0.5449 C 0 0 2 0 0 0 0 0 0 0 0 0
95
+ -2.7039 -4.3100 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -2.2096 -4.3361 -2.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
97
+ -4.1651 -2.8610 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ -4.1209 -3.3831 1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ -3.1467 -2.9285 2.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ -5.1145 -4.2522 2.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
101
+ -3.1522 -3.3607 3.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -5.1151 -4.6888 3.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
103
+ -4.1355 -4.2383 4.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
104
+ -3.1156 -5.4622 -0.6870 N 0 0 0 0 0 0 0 0 0 0 0 0
105
+ -3.3301 -6.6819 -1.4743 C 0 0 2 0 0 0 0 0 0 0 0 0
106
+ -4.5798 -6.4249 -2.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ -5.5897 -5.8733 -1.9372 O 0 0 0 0 0 0 0 0 0 0 0 0
108
+ -3.4911 -7.8997 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ -4.1546 -9.1562 -1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
110
+ -3.5035 -9.7166 -2.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
111
+ -2.9464 -9.0433 -3.2347 O 0 0 0 0 0 0 0 0 0 0 0 0
112
+ -3.6972 -11.0537 -2.5651 N 0 0 0 0 0 0 0 0 0 0 0 0
113
+ -4.4402 -6.8717 -3.6567 N 0 0 0 0 0 0 0 0 0 0 0 0
114
+ -5.3953 -6.5612 -4.7189 C 0 0 2 0 0 0 0 0 0 0 0 0
115
+ -5.7037 -7.8571 -5.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ -5.9110 -7.9058 -6.6863 O 0 0 0 0 0 0 0 0 0 0 0 0
117
+ -4.7930 -5.5277 -5.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ -5.8714 -4.8489 -6.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ -5.3595 -4.5283 -7.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ -5.1702 -5.7615 -8.7362 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ -4.6468 -5.7870 -9.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
122
+ -4.2898 -4.6650 -10.6059 N 0 0 0 0 0 4 0 0 0 0 0 0
123
+ -4.4758 -6.9535 -10.5998 N 0 0 0 0 0 0 0 0 0 0 0 0
124
+ 3.6396 -4.6279 0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
125
+ 4.7563 -4.7154 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
126
+ 5.2791 -4.8226 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
127
+ 5.5614 -2.6004 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
128
+ 4.0252 -2.6169 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
129
+ 5.0604 -1.3127 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
130
+ 5.7719 -2.8767 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
131
+ 4.2233 -0.3713 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
132
+ 2.7578 0.8549 2.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
133
+ 2.0943 0.2101 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
134
+ 0.8234 -0.7769 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
135
+ 0.9820 2.0963 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ 0.7403 1.9211 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ -1.0991 0.0682 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ -1.4291 1.7345 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ -0.8420 2.1159 3.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ -4.2683 -0.0019 2.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ -3.2850 0.1924 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ -2.2024 2.0561 4.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ -3.7173 1.1899 4.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ 3.1479 0.0530 4.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ 0.9265 -1.5392 5.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ 3.6311 -0.9306 7.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ 2.4786 -2.1502 7.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ 5.6127 -1.8305 6.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ 1.8838 -3.7950 5.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ 6.8222 -3.4187 4.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ 3.0985 -5.3816 3.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ 6.3859 -5.7120 3.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ 1.1063 1.2695 4.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ 0.4489 2.8601 7.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ 2.4819 4.1745 7.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ 2.8412 3.6171 5.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ 2.9274 1.9966 7.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ 0.9215 5.3942 5.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ -0.4578 5.0082 3.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ -0.1514 7.4622 5.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ -1.6090 6.6371 4.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ 0.1382 8.2385 2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ -1.3007 7.3508 2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ -1.2041 10.0179 3.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ -1.5762 9.2554 4.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ -3.7225 8.8977 3.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ -1.7725 9.8231 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ -3.0826 9.6008 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ -5.4755 8.7663 2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ -5.2109 9.0972 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ 1.8421 7.5745 3.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ 3.6153 7.9559 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ 5.4861 6.8248 3.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ 4.5924 8.3022 4.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ 3.8990 5.6190 5.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ 4.6630 6.9822 6.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ 4.5588 4.5712 2.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ 6.0558 4.6076 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ 7.2244 3.7193 2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ 7.1381 2.6193 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ 6.9184 1.3615 3.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ 5.4163 1.2494 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ 5.4091 0.5095 4.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ 4.4770 1.6868 5.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ 4.7182 4.5376 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ 2.2115 3.5489 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ 3.1373 5.3774 -2.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ 1.7941 4.4389 -3.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ 3.2739 3.1168 -4.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ 2.1478 5.1916 -5.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ 3.6923 4.9315 -6.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ 3.5645 6.1453 -4.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ 5.5118 4.9594 -3.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ 5.4388 3.1927 -3.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ 5.6049 3.9105 -5.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ 1.0768 2.4221 -3.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ 0.9226 0.5074 -4.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ 3.1094 -0.5519 -3.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ 2.2172 -1.1166 -2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ 2.6831 -2.7686 -4.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ 2.3145 -1.2730 -5.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ 1.4931 -2.8381 -6.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ 0.5571 -1.3836 -5.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ -0.3227 -2.5017 -3.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ 0.7863 -3.0715 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ 0.6308 -3.9625 -3.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ -1.2022 0.0872 -4.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ -4.7003 -0.2071 -3.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ -3.5753 -1.3047 -4.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ -4.7611 0.3885 -7.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ -4.4430 -1.1716 -6.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ -6.3556 -0.7833 -4.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ -6.8548 -0.7473 -6.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ -6.6693 0.7724 -5.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ -2.8776 0.6176 -5.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ -4.2188 1.5492 -4.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ -3.7971 1.9664 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ -2.5452 2.3357 -3.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ -2.1070 2.0604 -1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ -2.2555 -2.2796 -2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ -1.9588 -2.8481 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ -4.9674 -3.3660 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ -4.5084 -1.8203 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ -2.3678 -2.2352 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ -5.9171 -4.5906 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ -2.3987 -2.9971 4.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ -5.8918 -5.3674 3.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ -4.1606 -4.5614 5.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ -3.7132 -5.3573 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ -2.4514 -6.8048 -2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ -4.0668 -7.6070 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ -2.4848 -8.1585 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ -4.1619 -9.9337 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ -5.1979 -8.9447 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ -3.3411 -11.4991 -3.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ -4.1192 -11.6584 -1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ -3.6292 -7.4625 -3.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ -6.3184 -6.1786 -4.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ -5.8325 -8.7561 -4.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ -4.0457 -6.0289 -6.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ -4.2401 -4.7533 -5.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ -6.1957 -3.9256 -6.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ -6.7588 -5.4861 -6.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ -6.0971 -3.9029 -8.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ -4.4014 -4.0029 -7.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ -5.4781 -6.6434 -8.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ -4.4442 -3.7583 -10.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ -3.8577 -4.6724 -11.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ -4.1244 -7.0026 -11.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ -4.6207 -7.8379 -10.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
251
  2 1 1 0
252
  3 2 1 0
253
  2 5 1 0
 
331
  80 82 2 0
332
  83 80 1 0
333
  80 89 1 0
334
+ 83 81 1 6
335
  84 83 1 0
336
  83 88 1 0
337
  87 84 1 0
 
389
  16138 1 0
390
  16139 1 0
391
  17140 1 0
392
+ 18141 1 6
393
  21142 1 0
394
  21143 1 0
395
  23144 1 0
 
398
  26147 1 0
399
  28148 1 0
400
  29149 1 0
401
+ 30150 1 1
402
  33151 1 0
403
  33152 1 0
404
  34153 1 0
405
  35154 1 0
406
+ 36155 1 6
407
  39156 1 0
408
  39157 1 0
409
  40158 1 0
 
416
  45165 1 0
417
  45166 1 0
418
  46167 1 0
419
+ 47168 1 6
420
  50169 1 0
421
  50170 1 0
422
  51171 1 0
 
430
  63179 1 0
431
  63180 1 0
432
  64181 1 0
433
+ 65182 1 1
434
  68183 1 0
435
  68184 1 0
436
  69185 1 0
 
465
  88214 1 0
466
  88215 1 0
467
  89216 1 0
468
+ 90217 1 1
469
  93218 1 0
470
  93219 1 0
471
  95220 1 0
 
474
  98223 1 0
475
  99224 1 0
476
  100225 1 0
477
+ 101226 1 6
478
  104227 1 0
479
  104228 1 0
480
  105229 1 0
5zk5/5zk5_input_conf_9.sdf CHANGED
@@ -2,252 +2,252 @@
2
  RDKit 3D
3
 
4
  246247 0 0 0 0 0 0 0 0999 V2000
5
- -7.6157 4.0378 9.2131 N 0 0 0 0 0 4 0 0 0 0 0 0
6
- -7.4477 4.3613 7.7521 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -6.2483 3.5673 7.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -5.6359 2.8268 7.9829 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- -7.2689 5.8633 7.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -5.9573 3.7013 5.8819 N 0 0 0 0 0 0 0 0 0 0 0 0
11
- -4.7275 3.1455 5.3006 C 0 0 2 0 0 0 0 0 0 0 0 0
12
- -4.1510 4.2610 4.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -4.8830 5.1468 3.9592 O 0 0 0 0 0 0 0 0 0 0 0 0
14
- -5.0150 1.8834 4.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -5.3962 0.6850 5.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -5.4598 -0.6302 4.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -6.6028 -0.6395 3.6721 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- -7.0537 -1.8071 3.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -8.0159 -1.6026 2.2319 N 0 0 0 0 0 4 0 0 0 0 0 0
20
- -6.6556 -2.9736 3.4967 N 0 0 0 0 0 0 0 0 0 0 0 0
21
- -2.8032 4.1928 4.1883 N 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.0649 5.0942 3.3015 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- -0.5848 4.6363 3.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -0.1501 3.8181 4.1150 O 0 0 0 0 0 0 0 0 0 0 0 0
25
- -2.1854 6.5979 3.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -1.7667 6.9869 5.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -2.7159 7.0493 6.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -0.4292 7.2901 5.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -2.3334 7.3929 7.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- -0.0455 7.6406 6.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -1.0030 7.6868 7.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -0.6738 8.0241 8.9079 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- 0.1901 5.2178 2.3219 N 0 0 0 0 0 0 0 0 0 0 0 0
34
- 1.6046 4.9380 1.9858 C 0 0 1 0 0 0 0 0 0 0 0 0
35
- 1.5931 4.7972 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- 0.7082 5.3638 -0.2035 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.2927 3.7977 2.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
38
- 2.4082 4.0993 4.1227 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- 2.6329 4.1416 -0.1752 N 0 0 0 0 0 0 0 0 0 0 0 0
40
- 2.7553 4.1416 -1.6363 C 0 0 1 0 0 0 0 0 0 0 0 0
41
- 1.8843 3.0377 -2.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 0.7972 3.2803 -2.8062 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 4.2385 4.0458 -2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- 4.5438 3.9877 -3.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- 3.9162 5.0861 -4.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- 4.3047 6.4023 -3.9002 N 0 0 0 0 0 0 0 0 0 0 0 0
47
- 3.8480 7.5077 -4.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
48
- 3.0103 7.5004 -5.5023 N 0 0 0 0 0 4 0 0 0 0 0 0
49
- 4.3958 8.6307 -4.0302 N 0 0 0 0 0 0 0 0 0 0 0 0
50
- 2.3847 1.7506 -2.2172 N 0 0 0 0 0 0 0 0 0 0 0 0
51
- 1.6871 0.6859 -2.9451 C 0 0 1 0 0 0 0 0 0 0 0 0
52
- 0.4855 0.1146 -2.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
53
- 0.3931 0.1728 -0.9402 O 0 0 0 0 0 0 0 0 0 0 0 0
54
- 2.6586 -0.4483 -3.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
55
- 3.3529 -0.2265 -4.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
56
- 2.4157 -0.5349 -5.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
57
- 3.0784 -0.7953 -6.9209 O 0 0 0 0 0 1 0 0 0 0 0 0
58
- 1.1953 -0.5401 -5.7327 O 0 0 0 0 0 0 0 0 0 0 0 0
59
- -0.4552 -0.4953 -2.9733 N 0 0 0 0 0 0 0 0 0 0 0 0
60
- -1.7307 -1.0192 -2.4864 C 0 0 1 0 0 0 0 0 0 0 0 0
61
- -2.4880 0.1599 -1.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
62
- -2.9998 1.0522 -2.4875 O 0 0 0 0 0 0 0 0 0 0 0 0
63
- -1.6025 -2.3079 -1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
64
- -2.9670 -2.9181 -1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
65
- -2.9001 -3.8576 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
66
- -1.8706 -4.2838 0.3652 O 0 0 0 0 0 0 0 0 0 0 0 0
67
- -4.1212 -4.2330 0.3477 N 0 0 0 0 0 0 0 0 0 0 0 0
68
- -2.4192 0.1885 -0.4385 N 0 0 0 0 0 0 0 0 0 0 0 0
69
- -2.5899 1.4235 0.3254 C 0 0 1 0 0 0 0 0 0 0 0 0
70
- -1.7306 1.2816 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
71
- -2.0169 1.8529 2.6709 O 0 0 0 0 0 0 0 0 0 0 0 0
72
- -4.0522 1.6665 0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
73
- -5.0657 2.0151 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
74
- -4.7285 3.3360 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
75
- -6.4683 2.1112 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
76
- -0.5873 0.4986 1.4926 N 0 0 0 0 0 0 0 0 0 0 0 0
77
- 0.2231 0.1899 2.6792 C 0 0 1 0 0 0 0 0 0 0 0 0
78
- 1.6287 -0.3491 2.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
79
- 2.6182 -0.0225 2.9608 O 0 0 0 0 0 0 0 0 0 0 0 0
80
- -0.5388 -0.8308 3.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
81
- -0.2740 -0.8098 5.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- 1.0339 -1.4885 5.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
83
- -0.3641 0.5886 5.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
84
- 2.5175 -2.8382 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
85
- 1.6792 -1.2819 1.2997 N 0 0 0 0 0 0 0 0 0 0 0 0
86
- 1.4705 -2.6055 -0.9563 O 0 0 0 0 0 0 0 0 0 0 0 0
87
- 2.7718 -2.2860 1.0890 C 0 0 1 0 0 0 0 0 0 0 0 0
88
- 2.5610 -3.3825 2.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- 4.8558 -4.5897 2.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- 5.1167 -4.0148 3.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- 3.3740 -4.6796 2.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- 4.1501 -1.6120 1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
93
- 3.5117 -3.6037 -0.9370 N 0 0 0 0 0 0 0 0 0 0 0 0
94
- 3.2612 -4.2296 -2.2378 C 0 0 1 0 0 0 0 0 0 0 0 0
95
- 2.3826 -5.4696 -2.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
96
- 2.6220 -6.3135 -1.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
97
- 4.5653 -4.6485 -2.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- 4.3385 -5.1487 -4.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- 4.2111 -6.5191 -4.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
100
- 4.2005 -4.2459 -5.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
101
- 3.9338 -6.9795 -5.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
102
- 3.9198 -4.7058 -6.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
103
- 3.7803 -6.0702 -6.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
104
- 1.3264 -5.5641 -2.8851 N 0 0 0 0 0 0 0 0 0 0 0 0
105
- 0.4486 -6.7242 -2.9515 C 0 0 1 0 0 0 0 0 0 0 0 0
106
- -0.1033 -6.6640 -4.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- -0.5457 -5.6242 -4.8755 O 0 0 0 0 0 0 0 0 0 0 0 0
108
- -0.6558 -6.6339 -1.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
109
- -1.1579 -8.0020 -1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
110
- -1.9493 -8.6904 -2.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
111
- -1.4288 -9.3997 -3.3793 O 0 0 0 0 0 0 0 0 0 0 0 0
112
- -3.2766 -8.3961 -2.5538 N 0 0 0 0 0 0 0 0 0 0 0 0
113
- 0.0046 -7.8380 -5.0974 N 0 0 0 0 0 0 0 0 0 0 0 0
114
- -0.2857 -7.8888 -6.5281 C 0 0 1 0 0 0 0 0 0 0 0 0
115
- -1.7943 -8.0426 -6.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
116
- -2.3715 -7.9430 -7.7978 O 0 0 0 0 0 0 0 0 0 0 0 0
117
- 0.4987 -9.0513 -7.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
118
- 0.3920 -9.2351 -8.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
119
- 0.8240 -8.0247 -9.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
120
- -0.1708 -6.9861 -9.4084 N 0 0 0 0 0 0 0 0 0 0 0 0
121
- 0.0741 -5.6839 -9.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
122
- 1.2221 -5.1863 -9.9502 N 0 0 0 0 0 4 0 0 0 0 0 0
123
- -1.0271 -4.9261 -9.4880 N 0 0 0 0 0 0 0 0 0 0 0 0
124
- -7.6761 3.0151 9.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
125
- -8.4274 4.4808 9.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
126
- -6.7594 4.2947 9.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
127
- -8.3626 4.0153 7.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
128
- -8.0893 6.4040 8.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
129
- -7.2519 6.1686 6.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
130
- -6.3258 6.1927 8.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
131
- -6.3496 4.4606 5.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
132
- -4.0077 2.9362 6.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
133
- -5.8139 2.0857 3.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
134
- -4.1276 1.6203 3.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
135
- -4.6416 0.5729 6.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
136
- -6.3583 0.8704 5.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
137
- -4.5349 -0.7922 4.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
138
- -5.5548 -1.4425 5.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
139
- -6.5663 0.0901 2.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
140
- -8.6206 -0.8257 2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
141
- -8.5900 -2.4199 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
142
- -7.1510 -3.6866 2.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
143
- -2.3352 3.2974 4.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
144
- -2.4591 4.9199 2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
145
- -1.5940 7.1873 2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
146
- -3.2178 6.9337 3.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
147
- -3.7598 6.8365 5.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
148
- 0.3284 7.2615 4.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
149
- -3.0671 7.4413 8.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
150
- 0.9972 7.8678 6.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
151
- 0.2552 8.3064 8.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
152
- -0.2862 5.7498 1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
153
- 2.1282 5.8775 2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
154
- 3.3172 3.6544 2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
155
- 1.7698 2.8468 2.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
156
- 1.5719 3.7799 4.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
157
- 3.2463 3.5352 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
158
- 2.3662 5.1000 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
159
- 4.7677 4.9046 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
160
- 4.6888 3.1604 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
161
- 4.2295 3.0173 -3.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
162
- 5.6349 4.0197 -3.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
163
- 2.8273 4.9857 -4.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
164
- 4.2587 4.9592 -5.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
165
- 5.2937 6.4807 -3.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
166
- 2.8464 8.4514 -5.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
167
- 3.9239 9.4821 -4.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
168
- 4.4717 8.5916 -3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
169
- 2.8917 1.4960 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
170
- 1.2788 1.1411 -3.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
171
- 3.4205 -0.5577 -2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
172
- 2.1217 -1.4042 -3.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
173
- 3.7209 0.7968 -4.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
174
- 4.2045 -0.9152 -4.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
175
- 2.3825 -0.9744 -7.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
176
- -0.3668 -0.3595 -3.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
177
- -2.3041 -1.2678 -3.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
178
- -1.0336 -2.1239 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
179
- -1.0187 -3.0445 -2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
180
- -3.3495 -3.4735 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
181
- -3.6981 -2.1385 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
182
- -4.1006 -4.7529 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
183
- -4.9396 -3.6533 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
184
- -1.7098 -0.4154 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
185
- -2.1850 2.2685 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
186
- -4.0741 2.4847 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
187
- -4.4066 0.7750 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
188
- -5.0881 1.2107 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
189
- -4.7069 4.1640 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
190
- -3.7568 3.3010 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
191
- -5.4772 3.5699 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
192
- -6.5168 2.9052 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
193
- -7.2142 2.3295 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
194
- -6.7496 1.1679 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
195
- -0.1196 0.5092 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
196
- 0.3643 1.1402 3.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
197
- -0.3703 -1.8462 3.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
198
- -1.6181 -0.6701 3.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
199
- -1.0813 -1.4056 5.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
200
- 1.9098 -0.9082 5.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
201
- 1.0809 -1.6115 6.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
202
- 1.1056 -2.4859 5.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
203
- 0.4900 1.2126 5.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
204
- -0.3741 0.5263 6.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
205
- -1.2844 1.0943 5.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
206
- 0.8321 -1.4622 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
207
- 1.5068 -3.6975 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
208
- 2.6503 -2.9252 3.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
209
- 5.4058 -4.0197 1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
210
- 5.2739 -5.6036 2.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
211
- 6.1854 -4.0667 4.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
212
- 4.5768 -4.5780 4.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
213
- 4.8140 -2.9665 3.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
214
- 2.9057 -5.3542 2.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
215
- 3.2567 -5.1921 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
216
- 4.1430 -0.6817 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
217
- 4.4588 -1.3607 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
218
- 4.9400 -2.2328 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
219
- 4.1445 -4.0998 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
220
- 2.7211 -3.5109 -2.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
221
- 5.2576 -3.7961 -2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
222
- 5.0841 -5.4213 -2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
223
- 4.3167 -7.2480 -3.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
224
- 4.3134 -3.1785 -5.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
225
- 3.8333 -8.0426 -6.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
226
- 3.8091 -4.0037 -7.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
227
- 3.5590 -6.4203 -7.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
228
- 1.1253 -4.8029 -3.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
229
- 1.0630 -7.6199 -2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
230
- -0.2674 -6.1236 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
231
- -1.4934 -6.0271 -2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
232
- -1.8039 -7.8801 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
233
- -0.3325 -8.6589 -1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
234
- -3.7423 -7.9229 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
235
- -3.8574 -8.8822 -3.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
236
- -0.0812 -8.7018 -4.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
237
- 0.0180 -6.9266 -6.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
238
- -2.3711 -8.3084 -5.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
239
- 1.5605 -8.9301 -6.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
240
- 0.1845 -9.9915 -6.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
241
- -0.6251 -9.5401 -8.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
242
- 1.0407 -10.0789 -8.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
243
- 0.9301 -8.3214 -10.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
244
- 1.8029 -7.6760 -9.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
245
- -1.1342 -7.3025 -9.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
246
- 1.1003 -4.1855 -10.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
247
- -0.8278 -4.0309 -9.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
248
- -1.7481 -5.4010 -8.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
249
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
250
- 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
251
  2 1 1 0
252
  3 2 1 0
253
  2 5 1 0
@@ -331,7 +331,7 @@
331
  80 82 2 0
332
  83 80 1 0
333
  80 89 1 0
334
- 83 81 1 1
335
  84 83 1 0
336
  83 88 1 0
337
  87 84 1 0
@@ -371,7 +371,7 @@
371
  1120 1 0
372
  1121 1 0
373
  1122 1 0
374
- 2123 1 6
375
  5124 1 0
376
  5125 1 0
377
  5126 1 0
@@ -403,7 +403,7 @@
403
  33152 1 0
404
  34153 1 0
405
  35154 1 0
406
- 36155 1 6
407
  39156 1 0
408
  39157 1 0
409
  40158 1 0
@@ -422,7 +422,7 @@
422
  51171 1 0
423
  51172 1 0
424
  55173 1 0
425
- 56174 1 6
426
  59175 1 0
427
  59176 1 0
428
  60177 1 0
@@ -430,7 +430,7 @@
430
  63179 1 0
431
  63180 1 0
432
  64181 1 0
433
- 65182 1 6
434
  68183 1 0
435
  68184 1 0
436
  69185 1 0
@@ -482,7 +482,7 @@
482
  108231 1 0
483
  108232 1 0
484
  109233 1 0
485
- 110234 1 6
486
  111235 1 0
487
  113236 1 0
488
  113237 1 0
 
2
  RDKit 3D
3
 
4
  246247 0 0 0 0 0 0 0 0999 V2000
5
+ 2.9024 6.6022 -2.0303 N 0 0 0 0 0 4 0 0 0 0 0 0
6
+ 2.6381 5.1802 -2.4071 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ 3.6027 4.2570 -1.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 4.7147 4.6529 -1.3342 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 2.7802 5.0096 -3.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 3.1711 2.9590 -1.4597 N 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 3.6754 2.2488 -0.2896 C 0 0 2 0 0 0 0 0 0 0 0 0
12
+ 5.0819 1.6521 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 5.9928 1.8130 0.2959 O 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.7412 1.0784 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 1.3700 1.5325 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 0.4157 0.3586 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -0.9158 0.8185 1.0374 N 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.5617 0.6359 2.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -1.0629 -0.0972 3.1913 N 0 0 0 0 0 4 0 0 0 0 0 0
20
+ -2.7340 1.2389 2.3559 N 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 5.1369 0.6973 -1.4988 N 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 6.3287 -0.1313 -1.7856 C 0 0 2 0 0 0 0 0 0 0 0 0
23
+ 6.8543 -1.0277 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 7.8375 -1.7546 -0.7732 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 7.5003 0.6792 -2.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 7.1110 1.3912 -3.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 6.9531 2.7879 -3.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 6.8935 0.6720 -4.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 6.5797 3.4395 -4.8337 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 6.5164 1.3345 -6.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 6.3578 2.7099 -5.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 5.9798 3.3951 -7.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 6.1580 -0.9875 0.5568 N 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 6.7659 -1.5223 1.7690 C 0 0 2 0 0 0 0 0 0 0 0 0
35
+ 5.7015 -1.6904 2.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 5.6103 -2.7236 3.5455 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 7.8750 -0.5846 2.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 7.3266 0.7148 2.5630 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 4.9582 -0.5495 3.1836 N 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 4.1590 -0.4845 4.4039 C 0 0 2 0 0 0 0 0 0 0 0 0
41
+ 2.7608 0.1731 4.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 1.8096 -0.4783 3.7366 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 4.9446 0.1598 5.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 6.2156 -0.5740 6.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 5.9817 -1.9482 6.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 5.2815 -1.8269 7.9473 N 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 4.7954 -2.8697 8.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 4.9707 -4.1359 8.2155 N 0 0 0 0 0 4 0 0 0 0 0 0
49
+ 4.0993 -2.6580 9.7609 N 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 2.6609 1.5218 4.4251 N 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 1.3672 2.2418 4.4356 C 0 0 2 0 0 0 0 0 0 0 0 0
52
+ 1.5407 3.5643 3.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 2.6533 3.9391 3.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 0.8945 2.3596 5.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -0.5359 2.8386 6.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -1.4972 2.2140 5.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -1.7947 2.9325 4.1801 O 0 0 0 0 0 1 0 0 0 0 0 0
58
+ -1.8295 1.0134 5.3485 O 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 0.3724 4.2329 3.3532 N 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 0.2218 5.4277 2.5229 C 0 0 2 0 0 0 0 0 0 0 0 0
61
+ -0.0958 5.0375 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 0.7665 4.7117 0.2429 O 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 1.3948 6.4301 2.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 0.9678 7.8743 2.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 0.7799 8.2035 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 1.3979 7.6743 -0.0759 O 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -0.1108 9.2057 0.6194 N 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -1.4393 5.1707 0.7242 N 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -2.0126 5.0265 -0.6249 C 0 0 2 0 0 0 0 0 0 0 0 0
70
+ -2.4131 3.5442 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -2.5650 2.7191 0.0071 O 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -1.0987 5.6335 -1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -1.8120 6.3976 -2.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -2.3674 7.7405 -2.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -0.8230 6.6287 -3.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -2.6908 3.2402 -2.2238 N 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -3.1200 1.9144 -2.6556 C 0 0 2 0 0 0 0 0 0 0 0 0
78
+ -1.9300 0.9181 -2.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -0.8324 1.2208 -2.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -3.9268 1.9637 -3.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -3.2787 2.3649 -5.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -2.8850 3.8351 -5.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -2.1080 1.4883 -5.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -2.2083 -2.6412 -3.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -2.2400 -0.3473 -3.0401 N 0 0 0 0 0 0 0 0 0 0 0 0
86
+ -3.1380 -2.3246 -4.4289 O 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -1.4992 -1.5920 -2.7461 C 0 0 1 0 0 0 0 0 0 0 0 0
88
+ -1.7643 -1.9658 -1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -1.2692 -3.3982 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -0.1849 -4.1295 1.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -0.7342 -2.8660 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -0.0261 -1.4942 -3.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
93
+ -1.8225 -3.9394 -3.4457 N 0 0 0 0 0 0 0 0 0 0 0 0
94
+ -2.4602 -5.0829 -4.0994 C 0 0 2 0 0 0 0 0 0 0 0 0
95
+ -3.9079 -5.2221 -3.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -4.4766 -4.3318 -2.8967 O 0 0 0 0 0 0 0 0 0 0 0 0
97
+ -1.6492 -6.3930 -3.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ -0.1522 -6.1889 -3.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ 0.5362 -6.4122 -2.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 0.5585 -5.7050 -4.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
101
+ 1.8988 -6.1284 -2.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
102
+ 1.9233 -5.4204 -4.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
103
+ 2.5856 -5.6239 -3.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
104
+ -4.5891 -6.3758 -3.8514 N 0 0 0 0 0 0 0 0 0 0 0 0
105
+ -6.0454 -6.4908 -3.7011 C 0 0 2 0 0 0 0 0 0 0 0 0
106
+ -6.5263 -6.6982 -2.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
107
+ -7.4837 -7.4073 -1.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
108
+ -6.5885 -7.5908 -4.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ -6.4415 -7.2189 -6.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
110
+ -6.6019 -8.4094 -7.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
111
+ -6.6659 -9.5675 -6.6265 O 0 0 0 0 0 0 0 0 0 0 0 0
112
+ -6.6320 -8.1026 -8.3460 N 0 0 0 0 0 0 0 0 0 0 0 0
113
+ -5.9604 -5.8569 -1.2947 N 0 0 0 0 0 0 0 0 0 0 0 0
114
+ -6.5895 -5.6307 0.0036 C 0 0 2 0 0 0 0 0 0 0 0 0
115
+ -7.7167 -4.6155 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
116
+ -8.1807 -3.8955 0.6580 O 0 0 0 0 0 0 0 0 0 0 0 0
117
+ -5.5669 -5.1431 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
118
+ -6.1268 -5.1549 2.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
119
+ -5.0998 -4.7167 3.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
120
+ -5.7441 -4.4162 4.8078 N 0 0 0 0 0 0 0 0 0 0 0 0
121
+ -6.3199 -5.2951 5.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
122
+ -6.2530 -6.6112 5.4319 N 0 0 0 0 0 4 0 0 0 0 0 0
123
+ -6.9805 -4.8567 6.7134 N 0 0 0 0 0 0 0 0 0 0 0 0
124
+ 3.9207 6.7508 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
125
+ 2.5131 7.2910 -2.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
126
+ 2.4677 6.8131 -1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
127
+ 1.6154 4.9757 -2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
128
+ 3.8006 5.1979 -4.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
129
+ 2.1116 5.6859 -4.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
130
+ 2.5224 3.9862 -4.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
131
+ 2.2135 2.7339 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
132
+ 3.7437 2.9608 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
133
+ 3.2084 0.4575 0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
134
+ 2.5950 0.4255 -0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
135
+ 1.4723 2.0281 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
136
+ 0.9255 2.2555 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
137
+ 0.3402 -0.1494 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
138
+ 0.7759 -0.3854 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
139
+ -1.3781 1.4812 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
140
+ -0.1112 -0.4521 3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
141
+ -1.5103 0.0100 4.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
142
+ -3.0834 1.8555 1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
143
+ -2.9148 1.5480 3.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
144
+ 4.5557 0.8796 -2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
145
+ 5.9702 -0.8511 -2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
146
+ 8.3536 0.0160 -2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
147
+ 7.8779 1.3977 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
148
+ 7.1385 3.3668 -2.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
149
+ 7.0463 -0.4060 -4.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
150
+ 6.4858 4.5206 -4.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
151
+ 6.3644 0.7599 -6.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
152
+ 6.0542 2.8031 -7.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
153
+ 5.6133 -0.1489 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
154
+ 7.1850 -2.5087 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
155
+ 8.3113 -0.9605 3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
156
+ 8.6777 -0.4639 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
157
+ 7.6446 1.3175 1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
158
+ 5.3999 0.3215 2.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
159
+ 3.9081 -1.5125 4.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
160
+ 5.2488 1.1663 5.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
161
+ 4.2788 0.2864 6.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
162
+ 6.9060 -0.6854 5.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
163
+ 6.7292 0.0630 6.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
164
+ 5.3939 -2.5901 5.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
165
+ 6.9592 -2.4061 6.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
166
+ 5.1544 -0.9087 8.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
167
+ 5.5423 -4.3461 7.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
168
+ 4.5469 -4.9127 8.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
169
+ 3.9720 -1.7274 10.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
170
+ 3.7431 -3.4333 10.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
171
+ 3.4864 2.1164 4.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
172
+ 0.6667 1.6337 3.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
173
+ 1.5848 2.9996 6.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
174
+ 0.9858 1.3702 6.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
175
+ -0.5838 3.9288 6.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
176
+ -0.8283 2.5854 7.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
177
+ -0.5139 3.7769 3.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
178
+ -0.6617 5.9240 2.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
179
+ 2.2127 6.1442 1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
180
+ 1.8046 6.4252 3.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
181
+ 0.0597 8.1246 2.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
182
+ 1.7557 8.5487 2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
183
+ -0.1849 9.5627 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
184
+ -0.2410 9.9183 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
185
+ -2.1085 5.1265 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
186
+ -2.9547 5.5756 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
187
+ -0.4877 4.8363 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
188
+ -0.4010 6.3476 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
189
+ -2.6546 5.8135 -3.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
190
+ -3.1360 7.6011 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
191
+ -1.5835 8.3809 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
192
+ -2.8239 8.2823 -3.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
193
+ -1.3123 7.0874 -4.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
194
+ -0.0036 7.2828 -3.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
195
+ -0.3792 5.6886 -4.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
196
+ -2.2162 3.7920 -2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
197
+ -3.8018 1.5472 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
198
+ -4.3871 0.9817 -4.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
199
+ -4.7745 2.6427 -3.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
200
+ -4.0703 2.2210 -6.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
201
+ -1.9436 4.0253 -4.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
202
+ -2.7317 4.1332 -6.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
203
+ -3.6615 4.4787 -4.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
204
+ -1.2346 1.6267 -5.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
205
+ -2.3848 0.4301 -5.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
206
+ -1.7886 1.7470 -6.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
207
+ -3.1276 -0.5138 -3.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
208
+ -2.7643 -2.4209 -1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
209
+ -1.8300 -1.0462 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
210
+ -2.1042 -4.0805 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
211
+ -1.6627 -2.5801 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
212
+ 0.6540 -3.4560 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
213
+ -0.5792 -4.4879 2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
214
+ 0.1967 -4.9826 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
215
+ 0.1899 -2.3120 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
216
+ -0.4583 -3.7164 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
217
+ 0.4968 -2.4485 -3.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
218
+ 0.0773 -1.1901 -4.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
219
+ 0.5259 -0.7646 -2.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
220
+ -0.9093 -4.0893 -3.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
221
+ -2.5356 -4.8692 -5.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
222
+ -1.8661 -7.1038 -4.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
223
+ -1.9864 -6.8676 -2.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
224
+ 0.0177 -6.8010 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
225
+ 0.0621 -5.5264 -5.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
226
+ 2.4247 -6.3169 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
227
+ 2.4681 -5.0436 -5.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
228
+ 3.6518 -5.4138 -3.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
229
+ -4.0945 -7.1858 -4.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
230
+ -6.4779 -5.5243 -4.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
231
+ -6.0603 -8.5284 -4.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
232
+ -7.6554 -7.7789 -4.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
233
+ -7.1861 -6.4582 -6.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
234
+ -5.4508 -6.7960 -6.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
235
+ -6.8992 -7.1791 -8.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
236
+ -6.8625 -8.8639 -8.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
237
+ -5.4175 -5.0869 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
238
+ -7.0601 -6.5723 0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
239
+ -8.1520 -4.5806 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
240
+ -5.2295 -4.1254 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
241
+ -4.6732 -5.7844 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
242
+ -6.4986 -6.1570 2.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
243
+ -6.9793 -4.4683 2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
244
+ -4.5962 -3.7969 3.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
245
+ -4.3174 -5.4658 3.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
246
+ -5.7418 -3.4446 5.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
247
+ -5.7514 -6.9939 4.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
248
+ -6.6943 -7.2748 6.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
249
+ -7.4035 -5.5060 7.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
250
+ -7.1283 -3.8691 6.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
251
  2 1 1 0
252
  3 2 1 0
253
  2 5 1 0
 
331
  80 82 2 0
332
  83 80 1 0
333
  80 89 1 0
334
+ 83 81 1 6
335
  84 83 1 0
336
  83 88 1 0
337
  87 84 1 0
 
371
  1120 1 0
372
  1121 1 0
373
  1122 1 0
374
+ 2123 1 1
375
  5124 1 0
376
  5125 1 0
377
  5126 1 0
 
403
  33152 1 0
404
  34153 1 0
405
  35154 1 0
406
+ 36155 1 1
407
  39156 1 0
408
  39157 1 0
409
  40158 1 0
 
422
  51171 1 0
423
  51172 1 0
424
  55173 1 0
425
+ 56174 1 1
426
  59175 1 0
427
  59176 1 0
428
  60177 1 0
 
430
  63179 1 0
431
  63180 1 0
432
  64181 1 0
433
+ 65182 1 1
434
  68183 1 0
435
  68184 1 0
436
  69185 1 0
 
482
  108231 1 0
483
  108232 1 0
484
  109233 1 0
485
+ 110234 1 1
486
  111235 1 0
487
  113236 1 0
488
  113237 1 0