Hugging Face's logo

Datasets:
THU-ATOM
/
PDBbind_test

Dataset card Files
xet
Community
linbc20 commited on
Commit
4a64744
·
verified ·
1 Parent(s): 3fff6d2

Add batch 28

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. 6qxa/6qxa_input_conf_0.sdf +37 -37
  2. 6qxa/6qxa_input_conf_1.sdf +37 -37
  3. 6qxa/6qxa_input_conf_2.sdf +37 -37
  4. 6qxa/6qxa_input_conf_3.sdf +37 -37
  5. 6qxa/6qxa_input_conf_4.sdf +37 -37
  6. 6qxa/6qxa_input_conf_5.sdf +37 -37
  7. 6qxa/6qxa_input_conf_6.sdf +37 -37
  8. 6qxa/6qxa_input_conf_7.sdf +37 -37
  9. 6qxa/6qxa_input_conf_8.sdf +37 -37
  10. 6qxa/6qxa_input_conf_9.sdf +37 -37
  11. 6qxd/6qxd_input_conf_0.sdf +46 -46
  12. 6qxd/6qxd_input_conf_1.sdf +46 -46
  13. 6qxd/6qxd_input_conf_2.sdf +46 -46
  14. 6qxd/6qxd_input_conf_3.sdf +46 -46
  15. 6qxd/6qxd_input_conf_4.sdf +46 -46
  16. 6qxd/6qxd_input_conf_5.sdf +46 -46
  17. 6qxd/6qxd_input_conf_6.sdf +46 -46
  18. 6qxd/6qxd_input_conf_7.sdf +46 -46
  19. 6qxd/6qxd_input_conf_8.sdf +46 -46
  20. 6qxd/6qxd_input_conf_9.sdf +46 -46
  21. 6qzh/6qzh_input_conf_0.sdf +63 -63
  22. 6qzh/6qzh_input_conf_1.sdf +63 -63
  23. 6qzh/6qzh_input_conf_2.sdf +62 -62
  24. 6qzh/6qzh_input_conf_3.sdf +63 -63
  25. 6qzh/6qzh_input_conf_4.sdf +62 -62
  26. 6qzh/6qzh_input_conf_5.sdf +62 -62
  27. 6qzh/6qzh_input_conf_6.sdf +62 -62
  28. 6qzh/6qzh_input_conf_7.sdf +63 -63
  29. 6qzh/6qzh_input_conf_8.sdf +63 -63
  30. 6qzh/6qzh_input_conf_9.sdf +62 -62
  31. 6r4k/6r4k_input_conf_0.sdf +58 -58
  32. 6r4k/6r4k_input_conf_1.sdf +55 -55
  33. 6r4k/6r4k_input_conf_2.sdf +58 -58
  34. 6r4k/6r4k_input_conf_3.sdf +55 -55
  35. 6r4k/6r4k_input_conf_4.sdf +56 -56
  36. 6r4k/6r4k_input_conf_5.sdf +55 -55
  37. 6r4k/6r4k_input_conf_6.sdf +56 -56
  38. 6r4k/6r4k_input_conf_7.sdf +57 -57
  39. 6r4k/6r4k_input_conf_8.sdf +57 -57
  40. 6r4k/6r4k_input_conf_9.sdf +57 -57
  41. 6r7d/6r7d_input_conf_0.sdf +53 -53
  42. 6r7d/6r7d_input_conf_1.sdf +54 -54
  43. 6r7d/6r7d_input_conf_2.sdf +53 -53
  44. 6r7d/6r7d_input_conf_3.sdf +55 -55
  45. 6r7d/6r7d_input_conf_4.sdf +53 -53
  46. 6r7d/6r7d_input_conf_5.sdf +54 -54
  47. 6r7d/6r7d_input_conf_6.sdf +53 -53
  48. 6r7d/6r7d_input_conf_7.sdf +54 -54
  49. 6r7d/6r7d_input_conf_8.sdf +55 -55
  50. 6r7d/6r7d_input_conf_9.sdf +55 -55
6qxa/6qxa_input_conf_0.sdf CHANGED
@@ -2,43 +2,43 @@
2
  RDKit 3D
3
 
4
  37 40 0 0 0 0 0 0 0 0999 V2000
5
- 4.3439 -0.2757 -0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -3.8205 -0.4527 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -0.9041 -0.6802 1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -2.0774 -0.3131 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -2.7837 0.8776 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -3.8681 0.8076 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -4.8923 1.6964 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -5.8310 1.2916 -1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -5.7599 0.0235 -2.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -4.7526 -0.8764 -1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.0939 -2.1119 1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 2.2400 -1.4797 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 2.6160 -0.1554 1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 3.6683 0.4226 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 5.4562 1.6247 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.9531 -1.5996 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 2.9057 -2.1878 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.7442 -1.1123 -0.1567 N 0 0 0 0 0 0 0 0 0 0 0 0
23
- -0.1744 -1.7224 0.9761 N 0 0 0 0 0 0 0 0 0 0 0 0
24
- 6.3566 2.5273 -1.1916 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- 5.3550 0.4257 -1.2778 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- -0.5672 -0.0990 2.5354 O 0 0 0 0 0 0 0 0 0 0 0 0
27
- 4.3435 2.0002 0.4829 S 0 0 0 0 0 0 0 0 0 0 0 0
28
- -2.5300 1.7167 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- -4.9556 2.6849 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- -6.6238 1.9747 -1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- -6.5008 -0.2722 -2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- -4.7037 -1.8638 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.1433 -1.8497 2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- 1.1547 -3.2040 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- 2.1007 0.4154 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- 4.4717 -2.1525 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.6209 -3.2111 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -2.5036 -2.0696 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.3088 -1.9433 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 6.1351 3.5046 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 6.7546 2.3312 -2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
42
  1 14 2 0
43
  1 16 1 0
44
  21 1 1 0
 
2
  RDKit 3D
3
 
4
  37 40 0 0 0 0 0 0 0 0999 V2000
5
+ 4.2887 0.9079 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -3.9223 -0.4335 -0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -0.8290 -1.6152 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.0488 -0.9010 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -2.6996 0.1545 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.8746 0.4570 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -4.9036 1.4083 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -5.9421 1.4323 -0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -5.9635 0.5280 -1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -4.9519 -0.4246 -1.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 1.1749 -1.6589 1.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 2.2728 -0.7754 1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 2.6856 -0.9167 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 3.6923 -0.0683 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 5.4137 1.2762 -1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 3.8619 1.0428 1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 2.8582 0.2051 2.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -2.8168 -1.2416 -0.8640 N 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -0.1225 -1.1363 1.6112 N 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 6.2943 1.8420 -2.3078 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 5.2640 1.6687 -0.2258 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -0.4540 -2.5743 -0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 4.3951 -0.0055 -1.9707 S 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.3817 0.6682 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -4.8948 2.1184 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -6.7384 2.1655 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -6.7788 0.5625 -2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.9711 -1.1286 -2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 1.2211 -1.6997 3.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 1.2987 -2.6841 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 2.2324 -1.6658 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 4.3181 1.8001 2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.5441 0.3280 3.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -2.5783 -1.9904 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.4036 -0.2613 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 6.6279 2.7568 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 6.1035 1.7641 -3.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
42
  1 14 2 0
43
  1 16 1 0
44
  21 1 1 0
6qxa/6qxa_input_conf_1.sdf CHANGED
@@ -2,43 +2,43 @@
2
  RDKit 3D
3
 
4
  37 40 0 0 0 0 0 0 0 0999 V2000
5
- 4.2556 0.7814 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -3.8793 0.2527 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -0.8140 -1.7599 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -2.0181 -1.0228 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -2.6350 -0.9037 -1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -3.7929 -0.0944 -1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -4.7817 0.3717 -2.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -5.8208 1.1696 -1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -5.8831 1.4999 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -4.9130 1.0459 0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.0789 -1.9327 1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 2.2000 -1.0000 1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 2.6872 -1.0095 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 3.7131 -0.1150 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 5.4807 1.3304 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.7541 0.7850 1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 2.7315 -0.1007 2.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.8092 -0.3327 0.7825 N 0 0 0 0 0 0 0 0 0 0 0 0
23
- -0.2028 -1.3822 1.3860 N 0 0 0 0 0 0 0 0 0 0 0 0
24
- 6.4025 1.9779 -1.8534 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- 5.2567 1.6027 0.1401 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- -0.3557 -2.6346 -0.5191 O 0 0 0 0 0 0 0 0 0 0 0 0
27
- 4.5019 0.1018 -1.8040 S 0 0 0 0 0 0 0 0 0 0 0 0
28
- -2.2737 -1.3538 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- -4.7412 0.1151 -3.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- -6.5869 1.5320 -2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- -6.7004 2.1193 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- -4.9679 1.3031 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.0599 -2.0681 2.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- 1.2327 -2.9221 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- 2.2766 -1.6929 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- 4.1687 1.4788 2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.3595 -0.0789 3.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -2.6522 -0.2890 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.4311 -0.4779 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 6.2605 2.0018 -2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 6.7102 2.8620 -1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
42
  1 14 2 0
43
  1 16 1 0
44
  21 1 1 0
 
2
  RDKit 3D
3
 
4
  37 40 0 0 0 0 0 0 0 0999 V2000
5
+ 4.5633 -0.0192 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -3.6942 0.3942 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -1.2508 -1.2284 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.4134 -0.7680 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -3.7323 -1.1522 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -4.5416 -0.4427 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -5.9190 -0.4281 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -6.3979 0.4228 -1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -5.5269 1.2507 -1.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -4.1554 1.2545 -1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 1.1673 -1.5367 1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 2.3646 -1.0179 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 2.8771 0.2572 0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 3.9757 0.7320 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 5.8679 1.7562 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 4.0338 -1.2913 -1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 2.9403 -1.7773 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -2.4223 0.1922 -0.2001 N 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -0.0504 -1.0040 0.8747 N 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 6.8559 2.5628 -1.3069 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 5.6333 0.5831 -1.4118 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -1.3155 -1.7975 2.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 4.8133 2.2292 0.3818 S 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -4.0711 -1.8820 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -6.6041 -1.0679 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -7.4611 0.4377 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -5.9199 1.9065 -2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -3.4818 1.9038 -2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 1.2318 -1.2631 2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 1.1190 -2.6312 1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 2.4357 0.8665 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 4.4825 -1.8858 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.5464 -2.7627 -0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -1.6113 0.7089 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.0705 -0.8820 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 6.7511 3.5563 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 7.2312 2.3358 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
42
  1 14 2 0
43
  1 16 1 0
44
  21 1 1 0
6qxa/6qxa_input_conf_2.sdf CHANGED
@@ -2,43 +2,43 @@
2
  RDKit 3D
3
 
4
  37 40 0 0 0 0 0 0 0 0999 V2000
5
- 4.3376 0.7990 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -3.9145 -0.4273 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -0.8697 -1.5559 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -2.0605 -0.8325 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -2.6709 0.3078 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -3.8336 0.5715 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -4.8271 1.5689 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -5.8641 1.5296 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -5.9187 0.5175 -1.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -4.9433 -0.4831 -1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.1118 -1.5397 2.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 2.2489 -0.7364 1.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 2.6793 -0.9908 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 3.7230 -0.2150 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 5.5084 0.9882 -1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.8917 1.0485 1.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 2.8521 0.2834 2.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.8389 -1.2590 -0.7828 N 0 0 0 0 0 0 0 0 0 0 0 0
23
- -0.1597 -1.0057 1.6988 N 0 0 0 0 0 0 0 0 0 0 0 0
24
- 6.4228 1.4602 -2.2952 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- 5.3486 1.4791 -0.2282 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- -0.5211 -2.5845 0.0878 O 0 0 0 0 0 0 0 0 0 0 0 0
27
- 4.4549 -0.2929 -1.8601 S 0 0 0 0 0 0 0 0 0 0 0 0
28
- -2.3341 0.9045 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- -4.7927 2.3612 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- -6.6338 2.2972 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- -6.7327 0.5043 -2.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- -4.9885 -1.2704 -2.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.1339 -1.4946 3.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- 1.2093 -2.5943 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- 2.2114 -1.7702 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- 4.3612 1.8366 2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.5217 0.4959 3.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -2.6286 -2.0814 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.4187 -0.0912 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 6.2383 1.3235 -3.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 6.7808 2.3822 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
42
  1 14 2 0
43
  1 16 1 0
44
  21 1 1 0
 
2
  RDKit 3D
3
 
4
  37 40 0 0 0 0 0 0 0 0999 V2000
5
+ 4.2415 0.8407 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -3.8941 0.1562 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -0.7900 -1.7899 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.0170 -1.0575 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -2.6726 -0.8635 -1.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.8412 -0.0920 -1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -4.8650 0.4147 -1.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -5.9042 1.1528 -1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -5.9325 1.3844 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -4.9273 0.8884 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 1.1474 -2.0420 1.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 2.2396 -1.0506 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 2.6707 -0.8944 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 3.6695 0.0532 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 5.3713 1.6285 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 3.7976 0.6774 1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 2.8008 -0.2611 2.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -2.7940 -0.4493 0.7828 N 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -0.1536 -1.4899 1.2372 N 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 6.2558 2.3720 -1.7981 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 5.2150 1.7275 0.1840 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -0.3348 -2.5970 -0.7531 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 4.3902 0.4629 -1.8951 S 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.3301 -1.2388 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -4.8508 0.2354 -3.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -6.6971 1.5466 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -6.7503 1.9588 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.9554 1.0691 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 1.1513 -2.2779 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 1.3165 -2.9818 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 2.2368 -1.4910 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 4.2346 1.2863 2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.4722 -0.3672 3.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -2.6076 -0.4721 1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.3892 -0.6232 1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 6.5944 1.9940 -2.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 6.9795 2.8012 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
42
  1 14 2 0
43
  1 16 1 0
44
  21 1 1 0
6qxa/6qxa_input_conf_3.sdf CHANGED
@@ -2,43 +2,43 @@
2
  RDKit 3D
3
 
4
  37 40 0 0 0 0 0 0 0 0999 V2000
5
- 4.2747 -0.0730 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -3.8630 0.5241 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -1.0097 -1.5730 0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -2.1795 -0.9547 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -2.9637 -1.4398 -0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -4.0117 -0.5146 -0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -5.0792 -0.4652 -1.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -5.9586 0.6232 -1.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -5.7868 1.6479 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -4.7348 1.6180 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.0767 -1.1521 2.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 2.2044 -0.7774 1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 2.9439 0.3974 1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 3.9727 0.7255 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 5.7982 1.4938 -0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.5196 -1.2422 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 2.4932 -1.5813 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.7637 0.2260 0.7421 N 0 0 0 0 0 0 0 0 0 0 0 0
23
- -0.1946 -0.7093 1.6274 N 0 0 0 0 0 0 0 0 0 0 0 0
24
- 6.8164 2.1595 -1.4350 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- 5.3125 0.3832 -1.3536 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- -0.7471 -2.7637 0.7927 O 0 0 0 0 0 0 0 0 0 0 0 0
27
- 5.0371 2.0785 0.5563 S 0 0 0 0 0 0 0 0 0 0 0 0
28
- -2.7858 -2.3700 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- -5.2210 -1.2620 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- -6.7847 0.6659 -2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- -6.4831 2.4835 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- -4.6073 2.4166 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.2094 -0.6620 3.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- 1.0748 -2.2325 2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- 2.7355 1.0422 2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- 3.7387 -1.8725 -1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- 1.9137 -2.4862 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -2.4545 0.7848 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.2824 0.2773 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 7.0015 1.9026 -2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 6.8773 3.1549 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
42
  1 14 2 0
43
  1 16 1 0
44
  21 1 1 0
 
2
  RDKit 3D
3
 
4
  37 40 0 0 0 0 0 0 0 0999 V2000
5
+ 4.6543 0.2157 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -4.5729 -0.4772 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -1.2313 -1.5502 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.3655 -0.8783 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -2.4713 0.1570 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.8521 0.4174 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -4.5563 1.3325 -1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -5.9561 1.3179 -1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -6.6508 0.4110 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -5.9717 -0.5065 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 1.2073 -1.6063 1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 2.4222 -0.9819 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 3.0051 0.1626 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 4.1195 0.7391 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 6.0518 1.9010 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 4.0527 -0.9245 -1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 2.9429 -1.5094 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -3.6559 -1.2457 0.7037 N 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -0.0012 -1.0690 0.6065 N 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 7.0772 2.7335 -0.6759 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 5.7493 0.8945 -1.2050 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -1.3623 -2.4825 1.7652 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 5.0381 2.1206 0.9373 S 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -1.6527 0.6841 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -4.0235 2.0429 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -6.5052 2.0221 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -7.7384 0.4156 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -6.5151 -1.2119 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 1.1939 -1.4201 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 1.2152 -2.6946 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 2.6082 0.5967 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 4.4567 -1.3405 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.4874 -2.3871 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -3.8794 -1.9892 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 0.0597 -0.2440 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 7.4274 2.7051 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 7.0238 3.6674 -0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
42
  1 14 2 0
43
  1 16 1 0
44
  21 1 1 0
6qxa/6qxa_input_conf_4.sdf CHANGED
@@ -2,43 +2,43 @@
2
  RDKit 3D
3
 
4
  37 40 0 0 0 0 0 0 0 0999 V2000
5
- 4.3427 -0.0371 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -4.2371 -0.6208 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -1.0734 -1.4064 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -2.2259 -0.7353 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -2.5852 0.5995 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -3.8446 0.6820 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -4.6889 1.7466 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -5.8946 1.4667 -1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -6.2614 0.1524 -1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -5.4383 -0.9197 -1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.1248 -1.0892 2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 2.2582 -0.7239 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.1221 0.3373 1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 4.1550 0.6593 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 6.0025 1.4031 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.4667 -1.0953 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 2.4345 -1.4269 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -3.2470 -1.4524 -0.1377 N 0 0 0 0 0 0 0 0 0 0 0 0
23
- -0.1286 -0.5839 1.5723 N 0 0 0 0 0 0 0 0 0 0 0 0
24
- 7.0712 2.0204 -1.3527 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- 5.4028 0.3963 -1.4000 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- -0.9552 -2.6281 0.9741 O 0 0 0 0 0 0 0 0 0 0 0 0
27
- 5.3566 1.8862 0.6923 S 0 0 0 0 0 0 0 0 0 0 0 0
28
- -2.0161 1.4455 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- -4.4118 2.7747 -0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- -6.5503 2.2846 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- -7.2025 -0.0447 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- -5.7263 -1.9423 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.0905 -2.1752 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- 1.2777 -0.6412 3.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- 3.0033 0.9011 2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- 3.5974 -1.6442 -1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- 1.7613 -2.2447 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -3.2494 -2.4615 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.2280 0.4145 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 7.5424 1.4942 -2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 7.7045 2.4832 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
42
  1 14 2 0
43
  1 16 1 0
44
  21 1 1 0
 
2
  RDKit 3D
3
 
4
  37 40 0 0 0 0 0 0 0 0999 V2000
5
+ 4.5374 0.9074 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -4.5522 -0.6058 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -1.1915 -1.8370 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.3378 -1.0429 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -2.4649 0.2368 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.8507 0.5215 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -4.5746 1.6384 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -5.9746 1.5876 -1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -6.6491 0.4470 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -5.9499 -0.6755 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 1.2521 -1.9081 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 2.4162 -0.9513 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 3.1654 -0.7562 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 4.2177 0.1764 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 6.0591 1.7476 -0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 3.7749 0.7045 1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 2.7195 -0.2143 1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -3.6191 -1.5353 0.2025 N 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 0.0257 -1.2177 0.3099 N 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 7.0802 2.5137 -1.1711 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 5.5989 1.7877 0.4715 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -1.3023 -2.9846 0.8675 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 5.2926 0.6316 -1.8028 S 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -1.6582 0.9186 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -4.0576 2.5325 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -6.5386 2.4492 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -7.7368 0.4286 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -6.4773 -1.5624 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 1.1583 -2.3980 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 1.3964 -2.7036 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 2.9378 -1.3070 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 4.0086 1.2712 2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.1291 -0.3466 2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -3.8262 -2.4574 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 0.0763 -0.2961 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 7.6435 2.9151 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 7.6206 2.1794 -1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
42
  1 14 2 0
43
  1 16 1 0
44
  21 1 1 0
6qxa/6qxa_input_conf_5.sdf CHANGED
@@ -2,43 +2,43 @@
2
  RDKit 3D
3
 
4
  37 40 0 0 0 0 0 0 0 0999 V2000
5
- 4.2110 0.7715 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -4.2082 0.0674 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -1.0104 -1.5525 0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -2.1608 -0.9174 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -2.4764 -0.5920 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -3.7580 0.0280 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -4.5784 0.5592 -2.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -5.8185 1.1108 -1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -6.2426 1.1368 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -5.4445 0.6144 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.2681 -2.3969 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 2.3085 -1.3066 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.1949 -1.0974 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 4.1364 -0.0576 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 5.8503 1.6639 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.3099 0.5571 1.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 2.3679 -0.4747 1.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -3.2313 -0.5092 0.9679 N 0 0 0 0 0 0 0 0 0 0 0 0
23
- 0.0076 -1.8688 -0.0624 N 0 0 0 0 0 0 0 0 0 0 0 0
24
- 6.8586 2.4940 -0.8719 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- 5.1887 1.7508 0.5715 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- -0.9538 -1.7814 2.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
27
- 5.3379 0.4314 -1.6274 S 0 0 0 0 0 0 0 0 0 0 0 0
28
- -1.8646 -0.7748 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- -4.2563 0.5432 -3.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- -6.4560 1.5228 -2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- -7.2096 1.5698 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- -5.7772 0.6354 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.5781 -3.1695 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- 1.1563 -2.8845 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- 3.1623 -1.7233 -1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- 3.3516 1.1971 2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- 1.6718 -0.6222 2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -3.2735 -0.6270 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.0397 -1.5316 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 6.8934 3.3465 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 7.0488 2.6356 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
42
  1 14 2 0
43
  1 16 1 0
44
  21 1 1 0
 
2
  RDKit 3D
3
 
4
  37 40 0 0 0 0 0 0 0 0999 V2000
5
+ 4.2432 0.1263 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -3.8967 0.4283 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -0.9696 -1.6696 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.1686 -1.0321 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -2.9680 -1.4453 -0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -4.0448 -0.5304 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -5.1380 -0.4305 -1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -6.0430 0.6265 -1.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -5.8709 1.5711 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -4.7933 1.4900 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 1.1327 -1.3097 1.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 2.2306 -0.8119 1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 2.9454 0.3536 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 3.9455 0.7998 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 5.7187 1.7576 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 3.5131 -1.0349 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 2.5148 -1.4903 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -2.7700 0.0934 0.7880 N 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -0.1606 -0.8537 1.5331 N 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 6.7069 2.5055 -1.3505 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 5.2513 0.6892 -1.4215 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -0.6800 -2.8351 0.5199 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 4.9742 2.1739 0.6562 S 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.7820 -2.3210 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -5.2800 -1.1651 -2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -6.8893 0.7074 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -6.5871 2.3835 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.6658 2.2265 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 1.2719 -0.9154 3.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 1.1643 -2.4025 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 2.7395 0.9027 2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 3.7288 -1.5682 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 1.9525 -2.3858 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -2.4540 0.5898 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.2775 0.1432 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 6.7505 3.4785 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 6.8783 2.3529 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
42
  1 14 2 0
43
  1 16 1 0
44
  21 1 1 0
6qxa/6qxa_input_conf_6.sdf CHANGED
@@ -2,43 +2,43 @@
2
  RDKit 3D
3
 
4
  37 40 0 0 0 0 0 0 0 0999 V2000
5
- 4.1984 0.8175 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -3.7848 -0.3727 -0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -1.0530 -1.1624 1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -2.2137 -0.6577 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -3.1360 0.2723 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -4.1159 0.4700 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -5.2593 1.2832 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -6.0295 1.2240 -1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -5.6754 0.3699 -2.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -4.5450 -0.4485 -2.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.1676 -2.1827 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 2.2392 -1.1516 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.1148 -1.2995 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 4.0849 -0.3066 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 5.8306 1.2758 -1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.3103 0.9562 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 2.3406 -0.0252 1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.6463 -1.0514 -0.5966 N 0 0 0 0 0 0 0 0 0 0 0 0
23
- -0.1026 -1.7508 0.5441 N 0 0 0 0 0 0 0 0 0 0 0 0
24
- 6.8560 1.9412 -1.6439 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- 5.2017 1.7055 -0.0215 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- -0.9099 -1.0580 2.5662 O 0 0 0 0 0 0 0 0 0 0 0 0
27
- 5.2841 -0.2178 -1.7220 S 0 0 0 0 0 0 0 0 0 0 0 0
28
- -3.0951 0.7642 2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- -5.5428 1.9490 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- -6.9134 1.8506 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- -6.2888 0.3377 -3.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- -4.2753 -1.1139 -2.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.4219 -3.1261 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- 1.0929 -2.3930 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- 3.0532 -2.1611 -0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- 3.3822 1.8274 2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- 1.6560 0.1017 2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -2.2123 -1.7693 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.1196 -1.5341 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 7.5259 1.3986 -2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 7.2825 2.6398 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
42
  1 14 2 0
43
  1 16 1 0
44
  21 1 1 0
 
2
  RDKit 3D
3
 
4
  37 40 0 0 0 0 0 0 0 0999 V2000
5
+ 4.1574 0.9258 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -3.8132 -0.3854 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -1.0148 -1.2909 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.2029 -0.7621 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -3.1419 0.0974 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -4.1468 0.3524 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -5.3147 1.1377 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -6.1059 1.1569 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -5.7486 0.4071 -2.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -4.5941 -0.3819 -2.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 1.2280 -2.2175 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 2.2647 -1.1364 0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 3.1223 -1.1632 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 4.0594 -0.1261 -0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 5.7477 1.5531 -1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 3.2875 0.9436 1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 2.3507 -0.0830 1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -2.6489 -1.0591 -0.6557 N 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -0.0644 -1.7786 0.3754 N 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 6.7426 2.2946 -1.6028 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 5.1281 1.8702 0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -0.8505 -1.2878 2.4639 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 5.2310 0.1047 -1.8415 S 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -3.0957 0.5049 2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -5.6006 1.7221 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -7.0087 1.7624 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -6.3785 0.4345 -2.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.3219 -0.9661 -2.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 1.4988 -3.1064 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 1.1806 -2.5220 1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 3.0720 -1.9660 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 3.3476 1.7575 2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 1.6795 -0.0497 2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -2.2060 -1.7125 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.1070 -1.4781 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 7.1611 2.9512 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 7.4169 1.8202 -2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
42
  1 14 2 0
43
  1 16 1 0
44
  21 1 1 0
6qxa/6qxa_input_conf_7.sdf CHANGED
@@ -2,43 +2,43 @@
2
  RDKit 3D
3
 
4
  37 40 0 0 0 0 0 0 0 0999 V2000
5
- 4.4276 -0.1815 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -3.9970 0.5533 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -0.9283 -0.8861 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -2.0843 -0.5614 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -2.5567 -1.0506 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -3.7552 -0.3565 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -4.6586 -0.4191 -2.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -5.7700 0.4320 -2.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -5.9861 1.3329 -1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -5.1023 1.4115 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.1618 -2.1870 1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 2.3123 -1.4954 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 2.6012 -0.1532 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 3.6604 0.4801 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 5.4325 1.7803 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 4.1237 -1.5240 -0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 3.0693 -2.1666 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.9797 0.4081 0.9536 N 0 0 0 0 0 0 0 0 0 0 0 0
23
- -0.0916 -1.8378 0.8296 N 0 0 0 0 0 0 0 0 0 0 0 0
24
- 6.3095 2.7279 -1.0118 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- 5.4384 0.5709 -1.1351 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- -0.7137 -0.3377 2.4361 O 0 0 0 0 0 0 0 0 0 0 0 0
27
- 4.2438 2.0909 0.5574 S 0 0 0 0 0 0 0 0 0 0 0 0
28
- -2.1041 -1.8287 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- -4.4981 -1.1177 -2.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- -6.4705 0.3885 -2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- -6.8555 1.9860 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- -5.2729 2.1138 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.2694 -3.2748 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- 1.1545 -1.9369 2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- 2.0133 0.3886 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- 4.7119 -2.0483 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.8494 -3.2022 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -2.8830 0.9354 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.2460 -2.1484 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 7.1357 2.3776 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 6.5029 3.4670 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
42
  1 14 2 0
43
  1 16 1 0
44
  21 1 1 0
 
2
  RDKit 3D
3
 
4
  37 40 0 0 0 0 0 0 0 0999 V2000
5
+ 4.3124 -0.0679 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -3.8412 -0.4813 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -0.8743 -0.8364 1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.0730 -0.4317 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -2.8105 0.7265 0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.9113 0.7138 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -4.9670 1.6046 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -5.9137 1.2672 -1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -5.8197 0.0634 -1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -4.7808 -0.8375 -1.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 1.1635 -2.2048 1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 2.2750 -1.4686 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 2.6188 -0.1671 1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 3.6384 0.5102 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 5.3669 1.8686 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 3.9541 -1.3699 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 2.9394 -2.0562 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -2.7362 -1.1590 -0.2282 N 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -0.1272 -1.7997 0.7929 N 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 6.2318 2.8351 -1.0741 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 5.2892 0.7219 -1.3444 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -0.5324 -0.3479 2.5103 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 4.2707 2.0883 0.5785 S 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.5668 1.5071 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -5.0483 2.5429 0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -6.7309 1.9521 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -6.5673 -0.1809 -2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.7140 -1.7750 -2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 1.2535 -3.2831 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 1.2283 -2.0455 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 2.1041 0.3109 1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 4.4723 -1.8298 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.6793 -3.0604 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -2.4738 -2.0839 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.2761 -1.9290 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 5.9852 3.7867 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 6.6151 2.7398 -2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
42
  1 14 2 0
43
  1 16 1 0
44
  21 1 1 0
6qxa/6qxa_input_conf_8.sdf CHANGED
@@ -2,43 +2,43 @@
2
  RDKit 3D
3
 
4
  37 40 0 0 0 0 0 0 0 0999 V2000
5
- 4.5657 -0.2018 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -3.6933 0.0959 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -1.3202 -1.1919 1.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -2.4551 -0.7010 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -3.7633 -0.5626 1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -4.5447 -0.0489 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -5.9004 0.3013 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -6.3542 0.7852 -1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -5.4799 0.9182 -2.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -4.1299 0.5738 -2.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.1095 -1.1588 1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 2.3275 -0.8286 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.0020 0.3890 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 4.1175 0.6773 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 6.0691 1.3892 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.8745 -1.4145 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 2.7631 -1.7150 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.4463 -0.3207 -0.5306 N 0 0 0 0 0 0 0 0 0 0 0 0
23
- -0.0940 -0.8374 1.0229 N 0 0 0 0 0 0 0 0 0 0 0 0
24
- 7.1279 2.0403 -1.4548 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- 5.6718 0.2237 -1.3844 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- -1.4260 -1.8472 2.5750 O 0 0 0 0 0 0 0 0 0 0 0 0
27
- 5.1353 2.0652 0.3241 S 0 0 0 0 0 0 0 0 0 0 0 0
28
- -4.1129 -0.8031 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- -6.5882 0.1965 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- -7.4006 1.0567 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- -5.8535 1.2934 -3.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- -3.4539 0.6753 -3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.1058 -0.5915 2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- 1.1027 -2.2221 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- 2.6772 1.0964 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- 4.2123 -2.1079 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.2382 -2.6555 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -1.6424 -0.3736 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.0576 -0.0300 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 7.1504 3.0475 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 7.4332 1.7121 -2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
42
  1 14 2 0
43
  1 16 1 0
44
  21 1 1 0
 
2
  RDKit 3D
3
 
4
  37 40 0 0 0 0 0 0 0 0999 V2000
5
+ 4.3951 0.0272 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -4.0310 0.4380 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -0.8950 -1.0363 1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.0769 -0.6650 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -2.5610 -1.0400 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.7854 -0.3522 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -4.7095 -0.3295 -2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -5.8446 0.4839 -1.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -6.0639 1.2644 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -5.1599 1.2568 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 1.2327 -2.2756 1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 2.3477 -1.4813 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 2.6055 -0.1702 0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 3.6312 0.5615 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 5.3427 2.0156 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 4.1224 -1.2852 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 3.1015 -2.0248 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -2.9908 0.2298 1.0320 N 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -0.0434 -1.9021 0.6206 N 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 6.1843 3.0232 -0.8528 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 5.3713 0.8657 -1.1855 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -0.6729 -0.5965 2.3862 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 4.1727 2.1638 0.6801 S 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.0993 -1.7373 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -4.5467 -0.9341 -2.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -6.5612 0.5058 -2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -6.9519 1.8900 -0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -5.3330 1.8656 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 1.3696 -3.3458 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 1.2415 -2.1378 2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 2.0192 0.2736 1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 4.7083 -1.7105 -1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.9051 -3.0346 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -2.8908 0.6674 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.2094 -2.1173 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 7.0091 2.7495 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 6.3718 3.6943 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
42
  1 14 2 0
43
  1 16 1 0
44
  21 1 1 0
6qxa/6qxa_input_conf_9.sdf CHANGED
@@ -2,43 +2,43 @@
2
  RDKit 3D
3
 
4
  37 40 0 0 0 0 0 0 0 0999 V2000
5
- 4.6208 0.7933 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -4.5172 -0.5550 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -1.2026 -1.7749 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -2.3325 -0.9643 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -2.4509 0.3673 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -3.8182 0.6347 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -4.5265 1.7807 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -5.9085 1.6933 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -6.5816 0.4890 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -5.8980 -0.6615 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.1724 -1.7788 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 2.3866 -0.9001 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.0469 -0.8358 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 4.1603 0.0121 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 6.1055 1.3943 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.9432 0.7269 1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 2.8329 -0.1140 2.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -3.6003 -1.5009 0.0323 N 0 0 0 0 0 0 0 0 0 0 0 0
23
- -0.0065 -1.1092 0.6053 N 0 0 0 0 0 0 0 0 0 0 0 0
24
- 7.1565 2.0316 -1.4310 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- 5.7245 1.5809 0.3500 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- -1.3109 -2.9737 0.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
27
- 5.1610 0.2948 -1.8013 S 0 0 0 0 0 0 0 0 0 0 0 0
28
- -1.6486 1.0900 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- -4.0103 2.7231 -1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- -6.4606 2.5751 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- -7.6556 0.4414 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- -6.4243 -1.5984 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.3071 -2.7222 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- 1.0091 -2.0380 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- 2.7056 -1.4283 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- 4.2904 1.3317 2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.3212 -0.1478 2.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -3.8099 -2.4690 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 0.0027 -0.1022 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 7.1609 2.1460 -2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 7.4633 2.8550 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
42
  1 14 2 0
43
  1 16 1 0
44
  21 1 1 0
 
2
  RDKit 3D
3
 
4
  37 40 0 0 0 0 0 0 0 0999 V2000
5
+ 4.2788 0.1020 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -4.1663 -0.6268 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -0.9947 -1.5111 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.1791 -0.8199 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -2.6337 0.4781 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.8786 0.6098 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -4.7894 1.6685 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -5.9537 1.4500 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -6.2149 0.2013 -1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -5.3248 -0.8641 -1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 1.1756 -1.2542 2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 2.2717 -0.7854 1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 3.0427 0.3425 1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 4.0394 0.7634 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 5.8069 1.6826 -0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 3.4934 -1.0219 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 2.4982 -1.4522 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -3.1305 -1.4680 -0.3483 N 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -0.1051 -0.7437 1.5813 N 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 6.8141 2.3982 -1.4076 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 5.2936 0.6350 -1.4683 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -0.8032 -2.6995 0.6292 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 5.1324 2.0867 0.6447 S 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.1390 1.2667 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -4.5941 2.6449 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -6.6602 2.2641 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -7.1251 0.0515 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -5.5304 -1.8355 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 1.3506 -0.8843 3.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 1.1663 -2.3487 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 2.8796 0.8831 2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 3.6635 -1.5442 -1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 1.8923 -2.3178 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -3.0575 -2.4393 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.2514 0.2524 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 7.4061 2.9106 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 7.3263 1.9249 -2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
42
  1 14 2 0
43
  1 16 1 0
44
  21 1 1 0
6qxd/6qxd_input_conf_0.sdf CHANGED
@@ -2,52 +2,52 @@
2
  RDKit 3D
3
 
4
  46 48 0 0 0 0 0 0 0 0999 V2000
5
- -4.4866 1.6434 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -5.4723 1.0588 -1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -4.1235 1.0615 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -6.1026 -0.1027 -0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -4.7854 -0.1070 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -5.7704 -0.6881 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -3.0483 1.6833 1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.6574 1.1311 1.3959 N 0 0 0 0 0 4 0 0 0 0 0 0
13
- 0.0087 -0.5970 1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -1.4877 -0.3213 1.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 0.8813 0.1828 1.1057 N 0 0 0 0 0 0 0 0 0 0 0 0
16
- 0.2840 0.6300 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -1.0436 1.3994 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 2.2466 -0.0430 1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 3.2131 0.4116 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 4.8264 -0.0865 -1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 3.8180 -0.4929 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 5.2297 1.2556 -1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 4.6391 2.1712 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 3.6367 1.7457 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 2.7042 -0.6198 2.2707 O 0 0 0 0 0 0 0 0 0 0 0 0
26
- 6.2757 1.7157 -2.3899 N 0 0 0 0 0 4 0 0 0 0 0 0
27
- 6.6182 2.9025 -2.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
28
- 6.7277 0.8901 -3.1923 O 0 0 0 0 0 1 0 0 0 0 0 0
29
- 3.3694 -1.8734 -0.6465 N 0 0 0 0 0 4 0 0 0 0 0 0
30
- 2.1479 -2.0584 -0.7505 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- -7.0452 -0.6621 -1.6345 F 0 0 0 0 0 0 0 0 0 0 0 0
32
- 4.2371 -2.7514 -0.6336 O 0 0 0 0 0 1 0 0 0 0 0 0
33
- -4.0200 2.5633 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -5.7627 1.5032 -2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -4.5603 -0.5739 2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -6.2906 -1.5889 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -3.2907 1.5684 2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -2.9818 2.7617 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -1.0647 1.6498 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 0.2895 -0.3514 3.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 0.2135 -1.6642 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -2.0442 -0.4994 2.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -1.9017 -0.9329 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 0.9814 1.2474 -0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 0.0968 -0.2702 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -0.8729 2.4801 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -1.7556 1.1108 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 5.2842 -0.8032 -2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 4.9669 3.2109 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 3.2203 2.4475 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
51
  1 2 2 0
52
  1 3 1 0
53
  2 4 1 0
 
2
  RDKit 3D
3
 
4
  46 48 0 0 0 0 0 0 0 0999 V2000
5
+ -3.9019 -0.2033 -1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -4.8737 0.5596 -1.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -3.8310 -0.2163 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -5.7749 1.3069 -1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -4.7566 0.5425 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -5.7262 1.3032 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -2.7646 -1.0151 0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.6703 -0.1497 1.4759 N 0 0 0 0 0 4 0 0 0 0 0 0
13
+ 0.3130 -0.0732 3.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -0.7824 -0.9741 2.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 1.1078 0.5330 1.9338 N 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 0.3191 1.3671 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -0.8526 0.5686 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 2.1859 -0.2275 1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 3.1241 0.3599 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 4.4596 0.1680 -1.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 3.4755 -0.3232 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 5.0995 1.3705 -1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 4.7589 2.0679 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.7758 1.5585 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.4069 -1.3673 1.8682 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 6.1271 1.9177 -2.1118 N 0 0 0 0 0 4 0 0 0 0 0 0
27
+ 6.7231 2.9372 -1.7433 O 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 6.3134 1.3303 -3.1844 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 2.7428 -1.5151 -1.0641 N 0 0 0 0 0 4 0 0 0 0 0 0
30
+ 1.5035 -1.4343 -1.0425 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -6.7029 2.0403 -1.7478 F 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 3.3980 -2.4893 -1.4447 O 0 0 0 0 0 1 0 0 0 0 0 0
33
+ -3.2121 -0.7901 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -4.9418 0.5724 -2.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -4.7505 0.5401 2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -6.4531 1.8878 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -3.2204 -1.5716 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -2.2877 -1.7397 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.1328 0.5719 2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -0.1321 0.7396 3.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 0.9564 -0.6501 3.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -0.3668 -1.7970 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -1.4278 -1.3670 3.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -0.0719 2.2091 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 0.9429 1.7739 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -0.4947 -0.2007 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -1.5245 1.2508 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 4.7134 -0.3743 -2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 5.2637 2.9976 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 3.5522 2.0837 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
51
  1 2 2 0
52
  1 3 1 0
53
  2 4 1 0
6qxd/6qxd_input_conf_1.sdf CHANGED
@@ -2,52 +2,52 @@
2
  RDKit 3D
3
 
4
  46 48 0 0 0 0 0 0 0 0999 V2000
5
- -4.9137 -0.1402 -0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -6.1084 -0.6709 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -4.2433 0.8731 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -6.6356 -0.1926 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -4.7974 1.3466 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -5.9921 0.8114 1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -2.9411 1.4293 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.7831 0.4693 -0.4920 N 0 0 0 0 0 4 0 0 0 0 0 0
13
- 0.5774 -0.0925 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -0.5785 0.9149 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 0.8994 -0.3787 0.2387 N 0 0 0 0 0 0 0 0 0 0 0 0
16
- -0.2461 -0.7465 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -1.3977 0.2614 0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 2.1390 -0.8779 0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 3.3710 -0.4290 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 4.9166 1.3304 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 3.7279 0.9199 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 5.7810 0.3441 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 5.4594 -1.0186 -1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 4.2591 -1.4020 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 2.2651 -1.6575 1.5846 O 0 0 0 0 0 0 0 0 0 0 0 0
26
- 7.0366 0.7406 -1.9002 N 0 0 0 0 0 4 0 0 0 0 0 0
27
- 7.7677 -0.1596 -2.3298 O 0 0 0 0 0 0 0 0 0 0 0 0
28
- 7.2683 1.9528 -1.9911 O 0 0 0 0 0 1 0 0 0 0 0 0
29
- 2.8419 1.9341 0.3804 N 0 0 0 0 0 4 0 0 0 0 0 0
30
- 2.1876 2.5704 -0.4581 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- -7.7792 -0.7054 1.3006 F 0 0 0 0 0 0 0 0 0 0 0 0
32
- 2.7586 2.0524 1.6053 O 0 0 0 0 0 1 0 0 0 0 0 0
33
- -4.5307 -0.5184 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -6.6406 -1.4492 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -4.3156 2.1392 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -6.4319 1.1727 2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -3.0410 1.6399 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -2.6682 2.3651 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -2.0970 -0.4396 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 1.4560 0.2626 -1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 0.2947 -1.0490 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -0.8985 0.9830 -2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -0.2989 1.9070 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- -0.5784 -1.7432 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 0.0651 -0.8179 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -2.2755 -0.1147 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -1.1076 1.2403 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 5.1630 2.3886 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 6.1372 -1.7919 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 4.0300 -2.4615 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
51
  1 2 2 0
52
  1 3 1 0
53
  2 4 1 0
 
2
  RDKit 3D
3
 
4
  46 48 0 0 0 0 0 0 0 0999 V2000
5
+ -3.4930 1.6695 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -4.4410 2.1929 -0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -3.6809 0.4005 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -5.5761 1.4542 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -4.8400 -0.3287 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -5.7852 0.2007 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -2.6486 -0.1814 1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.8327 -1.2849 0.9268 N 0 0 0 0 0 4 0 0 0 0 0 0
13
+ 0.2559 -1.4918 2.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -1.0830 -2.1319 1.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 1.0925 -1.1821 1.1576 N 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 0.4789 -1.3454 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -0.9435 -0.7541 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 2.2967 -0.5405 1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 3.1882 -0.1635 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 4.2370 1.5460 -1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 3.2898 1.1641 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 5.0918 0.5643 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 4.9994 -0.7729 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 4.0516 -1.1348 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.6716 -0.2591 2.5577 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 6.0891 0.9340 -2.6114 N 0 0 0 0 0 4 0 0 0 0 0 0
27
+ 6.8234 0.0363 -3.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 6.1141 2.1157 -2.9791 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 2.3557 2.1622 0.3811 N 0 0 0 0 0 4 0 0 0 0 0 0
30
+ 1.1513 1.8547 0.3777 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -6.4828 1.9588 -1.9629 F 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 2.8166 3.2601 0.7028 O 0 0 0 0 0 1 0 0 0 0 0 0
33
+ -2.6174 2.2732 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -4.3086 3.1760 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -5.0350 -1.3038 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -6.6892 -0.3477 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -1.9497 0.5778 1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -3.1610 -0.6187 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.5208 -1.9097 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 0.0821 -0.5549 2.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 0.8239 -2.1538 2.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -1.7284 -2.2741 2.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -0.9311 -3.1075 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 1.0866 -0.8788 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 0.4479 -2.4206 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -0.8886 0.3325 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -1.4493 -0.9971 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 4.3039 2.5837 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 5.6727 -1.5365 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 4.0181 -2.1616 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
51
  1 2 2 0
52
  1 3 1 0
53
  2 4 1 0
6qxd/6qxd_input_conf_2.sdf CHANGED
@@ -2,52 +2,52 @@
2
  RDKit 3D
3
 
4
  46 48 0 0 0 0 0 0 0 0999 V2000
5
- -4.6285 -0.2867 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -5.4544 0.8081 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -3.4028 -0.1016 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -5.0613 2.0876 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -3.0352 1.1988 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -3.8614 2.2907 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -2.5141 -1.2776 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.1764 -1.2271 0.2281 N 0 0 0 0 0 4 0 0 0 0 0 0
13
- 0.0812 -1.3020 2.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -1.3032 -1.3074 1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.1730 -1.1998 1.4617 N 0 0 0 0 0 0 0 0 0 0 0 0
16
- 1.1503 -2.2430 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -0.1924 -2.2438 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1.7789 0.0438 1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 2.8879 0.1957 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.8295 1.2031 -1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 2.7453 0.9772 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 5.0738 0.6408 -1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 5.2288 -0.1386 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 4.1346 -0.3576 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1.4197 1.0577 1.9140 O 0 0 0 0 0 0 0 0 0 0 0 0
26
- 6.2173 0.8251 -2.2440 N 0 0 0 0 0 4 0 0 0 0 0 0
27
- 6.0154 1.4663 -3.2819 O 0 0 0 0 0 0 0 0 0 0 0 0
28
- 7.2926 0.3028 -1.9233 O 0 0 0 0 0 1 0 0 0 0 0 0
29
- 1.4421 1.5152 -1.1551 N 0 0 0 0 0 4 0 0 0 0 0 0
30
- 0.4628 0.7521 -1.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- -5.8637 3.1275 0.6389 F 0 0 0 0 0 0 0 0 0 0 0 0
32
- 1.4007 2.6719 -1.5824 O 0 0 0 0 0 1 0 0 0 0 0 0
33
- -4.9537 -1.2782 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -6.4066 0.6779 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -2.1025 1.3889 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -3.5690 3.2995 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -2.9706 -2.2312 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -2.3326 -1.3226 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.7548 -0.2993 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 0.2173 -2.2452 2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 0.1362 -0.5066 3.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -1.8381 -2.2393 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -1.9047 -0.4536 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 1.9884 -2.1449 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 1.2749 -3.2042 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -0.0243 -1.9517 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -0.6658 -3.2329 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 3.7176 1.8172 -2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 6.2013 -0.5541 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 4.2717 -0.9328 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
51
  1 2 2 0
52
  1 3 1 0
53
  2 4 1 0
 
2
  RDKit 3D
3
 
4
  46 48 0 0 0 0 0 0 0 0999 V2000
5
+ -5.1267 1.1639 0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -6.1959 0.3527 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -4.2987 0.7869 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -6.4420 -0.8315 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -4.5693 -0.4131 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -5.6401 -1.2199 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.1308 1.6475 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.7968 1.0430 -0.3332 N 0 0 0 0 0 4 0 0 0 0 0 0
13
+ -0.3028 0.0903 1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -1.5248 0.9874 1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 0.7819 0.2990 0.4302 N 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 0.7113 1.5145 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -0.6489 1.6852 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 1.8531 -0.5871 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 3.1362 -0.2797 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 5.1985 1.0198 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 3.9679 0.7673 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 5.6091 0.1693 -1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 4.8040 -0.9098 -1.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.5726 -1.1363 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.7747 -1.6528 1.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 6.8944 0.4095 -2.0558 N 0 0 0 0 0 4 0 0 0 0 0 0
27
+ 7.1831 -0.3185 -3.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 7.5930 1.3368 -1.6282 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 3.5476 1.6464 1.3389 N 0 0 0 0 0 4 0 0 0 0 0 0
30
+ 3.3683 2.8314 1.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -7.4661 -1.6078 0.8574 F 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 3.3441 1.1483 2.4490 O 0 0 0 0 0 1 0 0 0 0 0 0
33
+ -4.9591 2.0918 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -6.8448 0.6359 1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -3.9672 -0.7306 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -5.8636 -2.1468 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -3.1447 1.7804 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -3.1739 2.6409 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -1.8277 0.0599 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 0.0977 0.2606 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -0.6080 -0.9619 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -2.4005 0.5762 1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -1.3542 2.0166 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 1.5137 1.5396 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 0.8614 2.3607 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -0.6363 1.1929 -2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -0.8739 2.7487 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 5.8208 1.8527 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 5.1282 -1.5888 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 2.9682 -1.9933 -1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
51
  1 2 2 0
52
  1 3 1 0
53
  2 4 1 0
6qxd/6qxd_input_conf_3.sdf CHANGED
@@ -2,52 +2,52 @@
2
  RDKit 3D
3
 
4
  46 48 0 0 0 0 0 0 0 0999 V2000
5
- -4.1484 1.3451 1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -5.5227 1.2965 1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -3.2414 0.8805 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -5.9941 0.7939 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -3.7402 0.3834 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -5.1156 0.3409 -0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -1.7571 0.9007 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.3315 -0.1366 1.7960 N 0 0 0 0 0 4 0 0 0 0 0 0
13
- 1.1338 -0.8323 1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 0.0846 0.1061 2.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 0.7576 -1.2307 0.3102 N 0 0 0 0 0 0 0 0 0 0 0 0
16
- -0.5479 -1.8936 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -1.5138 -1.5713 1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1.4593 -0.9324 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 2.8244 -0.3915 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 4.4051 1.4443 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 3.0933 0.9559 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 5.4581 0.5463 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 5.2024 -0.8117 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 3.8842 -1.2818 -0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 0.9992 -1.0886 -1.9728 O 0 0 0 0 0 0 0 0 0 0 0 0
26
- 6.8455 1.0330 -0.8719 N 0 0 0 0 0 4 0 0 0 0 0 0
27
- 7.0154 2.2549 -0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0
28
- 7.7476 0.1922 -0.7767 O 0 0 0 0 0 1 0 0 0 0 0 0
29
- 1.9974 1.8922 -1.1825 N 0 0 0 0 0 4 0 0 0 0 0 0
30
- 2.0338 2.6603 -2.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- -7.3124 0.7445 -0.2015 F 0 0 0 0 0 0 0 0 0 0 0 0
32
- 1.1242 1.8786 -0.2991 O 0 0 0 0 0 1 0 0 0 0 0 0
33
- -3.8016 1.7645 2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -6.2337 1.6565 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -3.0685 0.0345 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -5.5111 -0.0352 -1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -1.4882 1.8861 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -1.1830 0.7327 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -1.9698 -0.0031 2.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 2.1152 -0.3523 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 1.2123 -1.7552 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- 0.0533 -0.0554 3.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 0.3308 1.1578 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- -0.3678 -2.9731 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- -1.0069 -1.6113 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -1.3006 -2.1995 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -2.5600 -1.7284 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 4.5966 2.4976 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 6.0200 -1.5158 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 3.6955 -2.3429 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
51
  1 2 2 0
52
  1 3 1 0
53
  2 4 1 0
 
2
  RDKit 3D
3
 
4
  46 48 0 0 0 0 0 0 0 0999 V2000
5
+ -4.3932 0.2491 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -5.3248 0.3435 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -3.1689 0.9352 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -5.0377 1.1207 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -2.9016 1.7201 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.8360 1.8095 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -2.1509 0.8133 2.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -0.9542 -0.0224 1.7933 N 0 0 0 0 0 4 0 0 0 0 0 0
13
+ -0.0711 -2.3631 1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -1.3112 -1.4467 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 1.1577 -1.5891 1.2111 N 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.4368 -0.6602 2.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 0.1365 0.0047 2.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 1.4887 -1.2905 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 2.7158 -0.5286 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 3.8149 1.4215 -1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 2.6531 0.7390 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 5.0548 0.8057 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 5.1294 -0.4649 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.9573 -1.1346 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 0.7783 -1.5947 -1.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 6.2925 1.5054 -1.5188 N 0 0 0 0 0 4 0 0 0 0 0 0
27
+ 7.3579 0.8904 -1.3905 O 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 6.1838 2.6702 -1.9211 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 1.3696 1.4113 -1.1197 N 0 0 0 0 0 4 0 0 0 0 0 0
30
+ 1.1494 2.0320 -2.1622 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -5.9320 1.2073 -2.0044 F 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 0.6019 1.3585 -0.1385 O 0 0 0 0 0 1 0 0 0 0 0 0
33
+ -4.6436 -0.3598 2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -6.2763 -0.1788 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -1.9719 2.2781 -0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -3.6380 2.4146 -1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -2.5883 0.3701 3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -1.7807 1.8114 2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.5449 0.4282 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -0.0049 -2.8581 2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -0.1514 -3.1513 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -2.0989 -1.8276 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -1.6893 -1.3618 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.1404 0.1173 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 1.9108 -1.2312 3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 0.3225 1.0472 3.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -0.2542 -0.5373 3.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 3.7536 2.4097 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 6.0921 -0.9499 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 4.0208 -2.1350 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
51
  1 2 2 0
52
  1 3 1 0
53
  2 4 1 0
6qxd/6qxd_input_conf_4.sdf CHANGED
@@ -2,52 +2,52 @@
2
  RDKit 3D
3
 
4
  46 48 0 0 0 0 0 0 0 0999 V2000
5
- -4.4168 0.7065 1.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -5.4906 0.5539 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -3.1511 1.0919 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -5.3057 0.7804 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -2.9884 1.3192 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -4.0628 1.1579 -1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -1.9958 1.2730 1.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -0.8692 0.2929 1.6942 N 0 0 0 0 0 4 0 0 0 0 0 0
13
- -0.0716 -2.1089 1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -1.2757 -1.1626 1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.1638 -1.3790 1.3458 N 0 0 0 0 0 0 0 0 0 0 0 0
16
- 1.5002 -0.3580 2.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 0.3571 0.6731 2.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1.5721 -1.3341 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 2.7688 -0.5614 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.7964 1.2164 -1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 2.6614 0.5439 -1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 5.0585 0.7582 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 5.1797 -0.3490 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 4.0324 -1.0140 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 0.9509 -1.8696 -0.9048 O 0 0 0 0 0 0 0 0 0 0 0 0
26
- 6.2659 1.4573 -1.7232 N 0 0 0 0 0 4 0 0 0 0 0 0
27
- 7.3633 0.9545 -1.4348 O 0 0 0 0 0 0 0 0 0 0 0 0
28
- 6.1002 2.5136 -2.3538 O 0 0 0 0 0 1 0 0 0 0 0 0
29
- 1.3502 1.0732 -1.5559 N 0 0 0 0 0 4 0 0 0 0 0 0
30
- 1.1487 1.4358 -2.7186 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- -6.3374 0.6350 -1.6571 F 0 0 0 0 0 0 0 0 0 0 0 0
32
- 0.5362 1.1789 -0.6189 O 0 0 0 0 0 1 0 0 0 0 0 0
33
- -4.5890 0.5336 2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -6.4751 0.2698 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -2.0291 1.6347 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -3.9448 1.3340 -2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -1.5812 2.2792 1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -2.3185 1.1836 2.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.5833 0.3829 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 0.1101 -2.7047 2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- -0.3115 -2.8269 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -2.0746 -1.3829 1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -1.6700 -1.2700 2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 1.6650 -0.8743 3.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.4292 0.1605 2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 0.0551 0.7617 3.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 0.6788 1.6548 2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 3.6976 2.0787 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 6.1593 -0.7134 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 4.1337 -1.8957 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
51
  1 2 2 0
52
  1 3 1 0
53
  2 4 1 0
 
2
  RDKit 3D
3
 
4
  46 48 0 0 0 0 0 0 0 0999 V2000
5
+ -4.8087 -0.4675 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -5.7737 -0.4273 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -4.0476 0.6762 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -5.9822 0.7504 -1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -4.2795 1.8593 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -5.2460 1.8930 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -2.9867 0.6288 1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.7691 -0.1675 1.3526 N 0 0 0 0 0 4 0 0 0 0 0 0
13
+ 0.2411 -0.3734 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -0.9922 0.4807 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 1.0709 -0.6427 1.0148 N 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 0.3418 -1.2843 2.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -0.8641 -0.4442 2.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 2.0413 0.2875 1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 3.1146 0.6273 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 4.7530 0.0455 -1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 3.7426 -0.3120 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 5.1572 1.3850 -1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 4.5654 2.3409 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.5526 1.9589 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.0173 0.8330 2.4874 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 6.2133 1.7937 -2.2982 N 0 0 0 0 0 4 0 0 0 0 0 0
27
+ 6.4967 2.9967 -2.3503 O 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 6.7386 0.9064 -2.9819 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 3.3731 -1.7064 -0.3366 N 0 0 0 0 0 4 0 0 0 0 0 0
30
+ 3.6984 -2.3254 0.6815 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -6.9056 0.7847 -2.2865 F 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 2.7340 -2.1545 -1.2969 O 0 0 0 0 0 1 0 0 0 0 0 0
33
+ -4.6774 -1.3963 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -6.3737 -1.3021 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -3.7224 2.7704 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -5.4382 2.8036 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -2.6439 1.6317 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -3.4017 0.1512 2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.1098 -1.0751 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -0.0776 -1.3393 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 0.8209 0.1491 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -1.6631 0.5597 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -0.6956 1.4791 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 0.0097 -2.2661 1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 1.0179 -1.4508 2.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -0.5669 0.5285 2.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -1.4627 -0.9887 3.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 5.2171 -0.7084 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 4.8885 3.3825 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 3.1173 2.7085 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
51
  1 2 2 0
52
  1 3 1 0
53
  2 4 1 0
6qxd/6qxd_input_conf_5.sdf CHANGED
@@ -2,52 +2,52 @@
2
  RDKit 3D
3
 
4
  46 48 0 0 0 0 0 0 0 0999 V2000
5
- -5.0954 -0.0980 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -6.2021 0.5944 0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -4.2057 -0.7382 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -6.4229 0.6482 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -4.4498 -0.6746 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -5.5585 0.0190 -1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -2.9934 -1.4594 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.7144 -0.6885 0.6471 N 0 0 0 0 0 4 0 0 0 0 0 0
13
- -0.2422 1.1289 1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -1.6784 0.6381 1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 0.7185 0.6750 0.6405 N 0 0 0 0 0 0 0 0 0 0 0 0
16
- 0.7613 -0.7709 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -0.4763 -1.5217 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1.7934 1.5272 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 2.9387 1.0394 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 5.2996 0.4289 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 4.1701 0.7764 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 5.1758 0.3566 -1.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 3.9471 0.6308 -2.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 2.8304 0.9817 -1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1.8579 2.6821 0.7889 O 0 0 0 0 0 0 0 0 0 0 0 0
26
- 6.3397 -0.0209 -2.7486 N 0 0 0 0 0 4 0 0 0 0 0 0
27
- 7.3824 -0.3128 -2.1508 O 0 0 0 0 0 0 0 0 0 0 0 0
28
- 6.1916 -0.0425 -3.9768 O 0 0 0 0 0 1 0 0 0 0 0 0
29
- 4.2815 0.8012 1.6623 N 0 0 0 0 0 4 0 0 0 0 0 0
30
- 5.2394 1.4115 2.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- -7.4829 1.3140 -1.1251 F 0 0 0 0 0 0 0 0 0 0 0 0
32
- 3.4351 0.1533 2.2964 O 0 0 0 0 0 1 0 0 0 0 0 0
33
- -4.9489 -0.1344 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -6.8999 1.0889 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -3.7963 -1.1729 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -5.7630 0.0696 -2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -3.0758 -1.6715 1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -2.8888 -2.4172 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -1.6900 -0.4289 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -0.2498 2.2212 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 0.1176 0.7482 2.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -2.2032 0.5108 2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -2.2237 1.3540 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 0.8360 -0.9019 -0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 1.6655 -1.1970 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -0.5898 -2.4811 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -0.4232 -1.6902 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 6.2493 0.2226 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 3.8542 0.5964 -3.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 1.8975 1.2429 -2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
51
  1 2 2 0
52
  1 3 1 0
53
  2 4 1 0
 
2
  RDKit 3D
3
 
4
  46 48 0 0 0 0 0 0 0 0999 V2000
5
+ -4.4729 -0.1015 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -5.2067 1.0648 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -3.3624 -0.0872 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -4.8352 2.2448 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -3.0080 1.1167 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.7441 2.2804 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -2.5528 -1.3375 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.2017 -1.3132 0.2448 N 0 0 0 0 0 4 0 0 0 0 0 0
13
+ 0.0659 -1.4789 2.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -1.2632 -1.0764 1.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 1.1837 -1.3529 1.4942 N 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.1204 -2.3078 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -0.3368 -2.5053 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 1.7050 -0.0690 1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 2.8399 0.1501 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 3.8046 1.2709 -1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 2.7038 0.9605 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 5.0583 0.7496 -1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 5.2055 -0.0692 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 4.0947 -0.3655 0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.2331 0.9125 1.9065 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 6.2294 1.0464 -1.9966 N 0 0 0 0 0 4 0 0 0 0 0 0
27
+ 7.3336 0.6639 -1.5918 O 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 6.0260 1.6438 -3.0607 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 1.3827 1.4091 -1.1145 N 0 0 0 0 0 4 0 0 0 0 0 0
30
+ 0.4640 0.5668 -1.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -5.5393 3.3611 0.4818 F 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 1.2693 2.5657 -1.5268 O 0 0 0 0 0 1 0 0 0 0 0 0
33
+ -4.7872 -1.0155 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -6.0695 1.0647 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -2.1639 1.1684 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -3.4775 3.2156 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -3.0773 -2.2264 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -2.3839 -1.4719 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.7156 -0.4805 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 0.2387 -0.8690 3.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 0.0241 -2.5251 2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -2.0942 -1.6611 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -1.4577 -0.0076 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 1.5159 -3.2658 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 1.7501 -1.9805 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -0.7973 -3.3845 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -0.3560 -2.6198 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 3.6855 1.8984 -2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 6.1814 -0.4679 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 4.2234 -0.9671 1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
51
  1 2 2 0
52
  1 3 1 0
53
  2 4 1 0
6qxd/6qxd_input_conf_6.sdf CHANGED
@@ -2,52 +2,52 @@
2
  RDKit 3D
3
 
4
  46 48 0 0 0 0 0 0 0 0999 V2000
5
- -3.9689 1.4063 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -4.4933 2.0470 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -3.2061 0.2342 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -4.2596 1.5194 -1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -2.9895 -0.2863 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -3.5145 0.3590 -1.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -2.6207 -0.4489 1.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.1342 -0.2580 1.9160 N 0 0 0 0 0 4 0 0 0 0 0 0
13
- 0.8290 -0.7314 3.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -0.5442 -1.2240 2.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.5139 0.0250 2.4040 N 0 0 0 0 0 0 0 0 0 0 0 0
16
- 0.8533 1.2966 2.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -0.6956 1.1807 2.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 2.2115 -0.7341 1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 2.8977 -0.0605 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.2083 0.2712 -2.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 2.4946 -0.2760 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 4.3420 1.0493 -1.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 4.7508 1.2769 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 4.0296 0.7171 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 2.2417 -1.9595 1.4904 O 0 0 0 0 0 0 0 0 0 0 0 0
26
- 5.1001 1.6524 -2.8735 N 0 0 0 0 0 4 0 0 0 0 0 0
27
- 4.7003 1.4277 -4.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
28
- 6.0739 2.3569 -2.5818 O 0 0 0 0 0 1 0 0 0 0 0 0
29
- 1.2583 -0.9960 -1.2425 N 0 0 0 0 0 4 0 0 0 0 0 0
30
- 1.2410 -1.7696 -2.2028 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- -4.7596 2.1380 -2.7632 F 0 0 0 0 0 0 0 0 0 0 0 0
32
- 0.2812 -0.7345 -0.5139 O 0 0 0 0 0 1 0 0 0 0 0 0
33
- -4.1739 1.8315 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -5.0903 2.9498 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -2.4210 -1.2033 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -3.3564 -0.0395 -2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -2.8032 -1.5280 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -3.0864 -0.0924 2.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.7150 -0.5395 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 0.7045 -0.0657 4.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 1.4380 -1.5793 3.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -1.2485 -1.3073 3.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -0.4618 -2.1905 2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 1.1965 2.0520 2.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 1.1413 1.6334 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -1.1533 1.8186 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -1.0670 1.4711 3.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 2.8818 0.1027 -3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 5.6368 1.8745 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 4.3730 0.8663 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
51
  1 2 2 0
52
  1 3 1 0
53
  2 4 1 0
 
2
  RDKit 3D
3
 
4
  46 48 0 0 0 0 0 0 0 0999 V2000
5
+ -5.0345 -0.0275 1.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -6.2236 0.5612 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -4.1765 -0.6582 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -6.5593 0.5195 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -4.5385 -0.6944 -0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -5.7290 -0.1040 -1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -2.8821 -1.2735 0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.6668 -0.4927 0.5373 N 0 0 0 0 0 4 0 0 0 0 0 0
13
+ 0.8767 -0.4408 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -0.3902 -1.3169 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 0.7300 0.8683 0.1020 N 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -0.4465 1.6643 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.5246 0.8590 1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 1.6724 1.5180 -0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 3.0323 0.9691 -0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 5.2500 0.4246 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 3.9519 0.9205 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 5.6335 0.0019 -1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 4.7355 0.0763 -2.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.4392 0.5668 -2.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.4142 2.5478 -1.3056 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 6.9885 -0.5267 -1.4605 N 0 0 0 0 0 4 0 0 0 0 0 0
27
+ 7.7602 -0.5198 -0.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 7.2603 -0.9584 -2.5874 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 3.5598 1.3559 1.5320 N 0 0 0 0 0 4 0 0 0 0 0 0
30
+ 3.2079 2.5302 1.6709 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -7.6985 1.0857 -0.7712 F 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 3.5543 0.4864 2.4127 O 0 0 0 0 0 1 0 0 0 0 0 0
33
+ -4.7973 0.0106 2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -6.8964 1.0485 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -3.9143 -1.1924 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -6.0233 -0.1302 -2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -2.8385 -1.3670 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -2.7920 -2.2791 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -1.7952 -0.2763 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 1.7330 -0.9877 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 1.0756 -0.2489 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -0.3604 -1.9179 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -0.4698 -1.9840 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -0.1101 2.5011 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -0.8745 2.0906 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -1.2548 0.6658 2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -2.4825 1.3839 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 5.9427 0.3804 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 5.0352 -0.2297 -3.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 2.7588 0.6510 -2.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
51
  1 2 2 0
52
  1 3 1 0
53
  2 4 1 0
6qxd/6qxd_input_conf_7.sdf CHANGED
@@ -2,52 +2,52 @@
2
  RDKit 3D
3
 
4
  46 48 0 0 0 0 0 0 0 0999 V2000
5
- -4.8597 0.3970 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -6.0354 0.7799 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -4.0233 -0.5860 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -6.3836 0.1802 1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -4.3984 -1.1816 1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -5.5780 -0.7980 1.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -2.7515 -0.9931 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.5327 -0.1926 -0.4034 N 0 0 0 0 0 4 0 0 0 0 0 0
13
- 0.3078 0.3967 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -1.0094 -0.3962 1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 0.8179 1.0403 0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0
16
- -0.1876 1.9244 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -1.5809 1.2739 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1.4718 0.1832 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 2.9644 0.1498 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 5.1890 1.0463 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 3.7894 1.1659 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 5.7678 -0.1139 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 4.9788 -1.1339 -1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 3.5823 -0.9979 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 0.8070 -0.5717 -1.5823 O 0 0 0 0 0 0 0 0 0 0 0 0
26
- 7.2228 -0.2526 -0.8176 N 0 0 0 0 0 4 0 0 0 0 0 0
27
- 7.8276 0.2019 0.1638 O 0 0 0 0 0 0 0 0 0 0 0 0
28
- 7.7406 -0.7878 -1.8042 O 0 0 0 0 0 1 0 0 0 0 0 0
29
- 3.2245 2.4158 0.1164 N 0 0 0 0 0 4 0 0 0 0 0 0
30
- 2.7462 3.1562 -0.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- -7.5106 0.5467 1.8473 F 0 0 0 0 0 0 0 0 0 0 0 0
32
- 3.2534 2.6263 1.3361 O 0 0 0 0 0 1 0 0 0 0 0 0
33
- -4.6189 0.8644 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -6.6918 1.5340 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -3.7917 -1.9636 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -5.8806 -1.2621 2.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -2.8696 -0.9132 -1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -2.5119 -2.0424 -0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.7813 -0.5750 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 1.0744 -0.2748 1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 0.1386 1.1846 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -1.7800 -0.0651 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -0.8382 -1.4703 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 0.1852 2.2647 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- -0.2803 2.8076 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -1.9112 1.3416 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -2.3157 1.7582 -0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 5.8091 1.8470 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 5.4373 -2.0334 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 2.9836 -1.8054 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
51
  1 2 2 0
52
  1 3 1 0
53
  2 4 1 0
 
2
  RDKit 3D
3
 
4
  46 48 0 0 0 0 0 0 0 0999 V2000
5
+ -3.7882 0.9225 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -5.1606 0.9428 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -3.3345 0.8493 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -6.0761 0.8845 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -4.2811 0.8173 1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -5.6494 0.8256 1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -1.8568 0.7870 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.4437 -0.5268 1.4996 N 0 0 0 0 0 4 0 0 0 0 0 0
13
+ 1.0087 -1.2296 1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -0.0374 -0.4594 2.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 0.7112 -1.1918 -0.1749 N 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -0.6104 -1.6897 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.6179 -1.7329 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 1.5532 -0.7218 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 2.9103 -0.2644 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 4.5346 1.5263 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 3.2171 1.0954 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 5.5489 0.5624 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 5.2525 -0.8053 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.9325 -1.2170 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.2307 -0.6513 -2.3565 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 6.9372 0.9861 -0.1800 N 0 0 0 0 0 4 0 0 0 0 0 0
27
+ 7.7813 0.1009 0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 7.1630 2.2009 -0.1646 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 2.1557 2.0877 -0.7117 N 0 0 0 0 0 4 0 0 0 0 0 0
30
+ 2.3322 3.1088 -1.3834 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -7.3881 0.8764 -0.2763 F 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 1.1720 1.8590 0.0097 O 0 0 0 0 0 1 0 0 0 0 0 0
33
+ -3.0840 0.9632 -1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -5.5259 1.0021 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -3.9690 0.7827 2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -6.3888 0.7786 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -1.2579 0.9124 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -1.6044 1.5945 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.0937 -0.6583 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 2.0060 -0.8415 1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 1.0085 -2.2874 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 0.2376 0.5998 2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -0.1007 -0.8842 3.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -0.4764 -2.6954 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -0.9980 -1.0571 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -1.4437 -2.6126 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -2.6558 -1.7731 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 4.7595 2.5883 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 6.0405 -1.5571 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 3.7155 -2.2745 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
51
  1 2 2 0
52
  1 3 1 0
53
  2 4 1 0
6qxd/6qxd_input_conf_8.sdf CHANGED
@@ -2,52 +2,52 @@
2
  RDKit 3D
3
 
4
  46 48 0 0 0 0 0 0 0 0999 V2000
5
- -3.2359 1.4038 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -4.1774 1.7123 -1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -3.5149 0.4232 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -5.3968 1.0475 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -4.7591 -0.2312 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -5.6963 0.0818 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -2.4884 0.0723 1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.8864 -1.3054 1.4098 N 0 0 0 0 0 4 0 0 0 0 0 0
13
- 0.3010 -0.9715 2.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -1.0227 -1.7432 2.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.0120 -0.9340 1.3244 N 0 0 0 0 0 0 0 0 0 0 0 0
16
- 0.2007 -0.7171 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -1.1219 -1.4987 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 2.3357 -0.4844 1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 3.0818 -0.1282 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 4.1939 1.5476 -1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 3.3792 1.2073 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 4.7186 0.5149 -1.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 4.4367 -0.8312 -1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 3.6251 -1.1526 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 2.9275 -0.3437 2.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
26
- 5.5640 0.8423 -3.1287 N 0 0 0 0 0 4 0 0 0 0 0 0
27
- 5.7072 2.0392 -3.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
28
- 6.0575 -0.1006 -3.7596 O 0 0 0 0 0 1 0 0 0 0 0 0
29
- 2.7910 2.2768 0.6948 N 0 0 0 0 0 4 0 0 0 0 0 0
30
- 1.5637 2.2284 0.8732 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- -6.2962 1.3424 -2.3543 F 0 0 0 0 0 0 0 0 0 0 0 0
32
- 3.5411 3.1810 1.0735 O 0 0 0 0 0 1 0 0 0 0 0 0
33
- -2.2931 1.9496 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -3.9759 2.4735 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -5.0259 -0.9761 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -6.6644 -0.4116 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -1.6733 0.8026 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -2.9652 0.0761 2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -2.6830 -1.9523 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 0.1274 0.0680 2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 0.9506 -1.4204 3.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -1.6018 -1.6032 3.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -0.8433 -2.8153 2.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- -0.0014 0.3556 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 0.7806 -0.9980 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -0.9283 -2.5749 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -1.7675 -1.2107 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 4.4127 2.5925 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 4.8600 -1.6372 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 3.4510 -2.1974 -0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
51
  1 2 2 0
52
  1 3 1 0
53
  2 4 1 0
 
2
  RDKit 3D
3
 
4
  46 48 0 0 0 0 0 0 0 0999 V2000
5
+ -5.1319 -1.0744 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -6.2509 -0.4765 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -4.3656 -0.3748 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -6.6079 0.8158 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -4.7477 0.9307 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -5.8680 1.5229 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.1439 -1.0072 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.8508 -0.4083 -0.5516 N 0 0 0 0 0 4 0 0 0 0 0 0
13
+ 0.6133 -0.1150 -0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -0.6664 -0.8282 -1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 0.8523 -0.2431 0.5069 N 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -0.3064 -0.0079 1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.5818 -0.7194 0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 2.0883 0.0578 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 3.3015 0.1132 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 5.1569 1.3813 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 3.9342 1.3316 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 5.7469 0.1746 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 5.1272 -1.0569 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.9080 -1.0872 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.2347 0.2898 2.2864 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 7.0225 0.1956 -1.8260 N 0 0 0 0 0 4 0 0 0 0 0 0
27
+ 7.4931 1.3023 -2.1156 O 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 7.5281 -0.8942 -2.1219 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 3.2934 2.5819 0.3572 N 0 0 0 0 0 4 0 0 0 0 0 0
30
+ 2.1082 2.7201 0.0183 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -7.6797 1.3869 1.2880 F 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 3.9894 3.4312 0.9213 O 0 0 0 0 0 1 0 0 0 0 0 0
33
+ -4.8771 -2.0915 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -6.8533 -1.0091 1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -4.1953 1.4990 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -6.1776 2.5289 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -3.1721 -0.8576 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -3.1019 -2.0863 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -1.9482 0.6130 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 0.5363 0.9549 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 1.4667 -0.5063 -1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -0.5714 -1.9157 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -0.8936 -0.5654 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -0.0756 -0.3275 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -0.4724 1.0766 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -2.4374 -0.3738 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -1.4857 -1.8074 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 5.6335 2.3391 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 5.5944 -1.9981 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 3.4592 -2.0452 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
51
  1 2 2 0
52
  1 3 1 0
53
  2 4 1 0
6qxd/6qxd_input_conf_9.sdf CHANGED
@@ -2,52 +2,52 @@
2
  RDKit 3D
3
 
4
  46 48 0 0 0 0 0 0 0 0999 V2000
5
- -4.0539 1.4187 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -5.2971 1.8799 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -3.6247 0.1166 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -6.1172 1.0430 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -4.4787 -0.7167 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -5.7208 -0.2511 0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -2.2761 -0.3782 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.1277 -0.0820 0.0682 N 0 0 0 0 0 4 0 0 0 0 0 0
13
- 0.5762 1.5592 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -0.8313 1.3889 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.0131 0.3273 1.6189 N 0 0 0 0 0 0 0 0 0 0 0 0
16
- -0.0653 -0.3500 2.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -1.1314 -0.8910 1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 2.0009 -0.5032 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 3.1270 0.0892 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 4.4602 0.2594 -1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 3.3305 -0.2071 -1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 5.3922 1.0369 -0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 5.1949 1.3446 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 4.0623 0.8661 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1.9510 -1.7257 1.1680 O 0 0 0 0 0 0 0 0 0 0 0 0
26
- 6.5803 1.5528 -1.6795 N 0 0 0 0 0 4 0 0 0 0 0 0
27
- 7.4296 2.1422 -1.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
28
- 6.6394 1.3767 -2.9026 O 0 0 0 0 0 1 0 0 0 0 0 0
29
- 2.3088 -0.9297 -1.7462 N 0 0 0 0 0 4 0 0 0 0 0 0
30
- 2.6819 -1.7790 -2.5587 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- -7.3065 1.4885 0.8886 F 0 0 0 0 0 0 0 0 0 0 0 0
32
- 1.1232 -0.5972 -1.5457 O 0 0 0 0 0 1 0 0 0 0 0 0
33
- -3.4390 2.0851 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -5.6403 2.8823 -0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -4.1976 -1.7412 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -6.3888 -0.8899 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -2.0181 0.0648 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -2.2911 -1.4649 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.3024 -0.4383 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 1.2919 1.8545 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 0.5435 2.3613 1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -1.6089 1.7740 0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -0.8810 1.9069 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 0.3322 -1.1639 2.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- -0.5144 0.3822 3.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -0.9186 -1.9256 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -2.1226 -0.8311 1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 4.6060 0.0263 -2.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 5.9232 1.9414 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 3.9360 1.0756 2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
51
  1 2 2 0
52
  1 3 1 0
53
  2 4 1 0
 
2
  RDKit 3D
3
 
4
  46 48 0 0 0 0 0 0 0 0999 V2000
5
+ -3.0348 1.1089 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -3.9058 2.1822 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -3.3757 -0.1676 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -5.1168 1.9896 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -4.6110 -0.3421 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -5.4759 0.7367 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -2.4354 -1.3290 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.1715 -1.2253 0.3027 N 0 0 0 0 0 4 0 0 0 0 0 0
13
+ 1.1408 -2.1545 0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -0.1235 -2.2346 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 1.0939 -1.0024 1.6566 N 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -0.0664 -0.9788 2.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.3933 -1.2361 1.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 1.8285 0.1683 1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 2.9249 0.2359 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 3.8753 1.2250 -1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 2.7918 1.0115 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 5.1079 0.6313 -1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 5.2495 -0.1573 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 4.1567 -0.3477 0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.5819 1.2069 2.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 6.2625 0.8274 -2.0467 N 0 0 0 0 0 4 0 0 0 0 0 0
27
+ 6.0769 1.5009 -3.0698 O 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 7.3335 0.2937 -1.7261 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 1.4873 1.5383 -0.9966 N 0 0 0 0 0 4 0 0 0 0 0 0
30
+ 1.4395 2.6670 -1.4878 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -5.9574 3.0232 0.1413 F 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 0.5133 0.7714 -0.8595 O 0 0 0 0 0 1 0 0 0 0 0 0
33
+ -2.1010 1.2822 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -3.6597 3.1698 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -4.9269 -1.3158 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -6.4353 0.6134 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -2.9193 -2.2817 -0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -2.1388 -1.3835 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.7613 -0.2961 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 1.2037 -3.0487 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 2.0351 -2.1446 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 0.1238 -1.9952 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -0.5732 -3.2346 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -0.1310 -0.0303 3.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 0.0873 -1.7585 3.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -1.8032 -2.2177 2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -2.1243 -0.4613 2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 3.7628 1.8337 -2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 6.2075 -0.6110 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 4.2814 -0.9156 1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
51
  1 2 2 0
52
  1 3 1 0
53
  2 4 1 0
6qzh/6qzh_input_conf_0.sdf CHANGED
@@ -2,68 +2,68 @@
2
  RDKit 3D
3
 
4
  62 64 0 0 0 0 0 0 0 0999 V2000
5
- 6.6303 -0.0520 0.5608 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- -0.4596 -0.6466 -3.1427 N 0 0 0 0 0 0 0 0 0 0 0 0
7
- 4.4071 -0.3209 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 3.9448 -0.1902 -2.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 4.8791 -0.3081 -1.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 3.0084 -0.3190 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 2.0767 -0.2543 -1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 6.3272 -0.4332 -2.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -3.2043 -0.1405 0.9339 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- -4.1587 0.8013 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -4.1498 -2.5374 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -5.2938 2.4977 -0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -5.8596 1.2978 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -6.9908 0.9283 -1.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 5.2816 -0.3851 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.4172 -0.4901 -1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -1.8014 -0.5710 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -3.8045 -1.4722 1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -5.0777 -1.1767 2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -2.7725 -2.1077 2.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -4.1870 2.1812 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 6.9152 1.3806 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 7.5628 -0.8417 1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 2.5675 -0.1568 -2.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 0.7000 -0.2880 -1.0472 N 0 0 0 0 0 0 0 0 0 0 0 0
30
- -2.8170 -0.8663 -1.9388 N 0 0 0 0 0 0 0 0 0 0 0 0
31
- -1.9129 -0.3622 0.2458 N 0 0 0 0 0 0 0 0 0 0 0 0
32
- 4.8115 -0.8528 1.7192 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- 2.4448 -0.4124 0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0
34
- -2.6573 0.0791 -4.3947 O 0 0 0 0 0 0 0 0 0 0 0 0
35
- -2.2312 -2.3722 -3.9890 O 0 0 0 0 0 0 0 0 0 0 0 0
36
- -5.1899 0.2668 -0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- -2.0190 -0.9239 -3.3099 S 0 0 0 0 0 6 0 0 0 0 0 0
38
- 4.2827 -0.1471 -3.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 6.8121 -1.2431 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 6.8505 0.5166 -2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 6.4349 -0.6876 -3.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -2.9207 0.4339 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -3.2561 -2.8844 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- -4.8749 -2.1774 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- -4.5922 -3.4223 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -5.6224 3.4790 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -7.2266 1.7338 -2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -6.7535 0.0248 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -7.8830 0.7282 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -4.8964 -0.3866 3.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -5.9125 -0.8596 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -5.4121 -2.0713 2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -1.8512 -2.3955 1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -2.5096 -1.4109 3.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -3.1729 -3.0160 2.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -3.4883 2.8704 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 7.8853 1.5309 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 6.9379 1.7536 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 6.1427 1.9285 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 7.3235 -1.9078 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 8.5711 -0.6444 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 7.5049 -0.5789 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 1.9004 -0.0733 -3.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 0.6334 -0.4096 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -1.1580 0.1252 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 3.1753 -0.6114 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
67
  15 1 1 0
68
  1 22 1 0
69
  1 23 1 0
@@ -103,7 +103,7 @@
103
  8 35 1 0
104
  8 36 1 0
105
  8 37 1 0
106
- 9 38 1 1
107
  11 39 1 0
108
  11 40 1 0
109
  11 41 1 0
 
2
  RDKit 3D
3
 
4
  62 64 0 0 0 0 0 0 0 0999 V2000
5
+ 5.5586 -0.4552 1.9642 N 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 0.0262 -0.7023 -3.6159 N 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 4.2257 0.0475 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 4.2776 -0.9773 -2.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 4.9670 -0.5409 -1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 2.8555 0.3038 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 2.1678 -0.1169 -1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 6.4560 -0.7344 -1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -3.4261 0.7415 -0.4749 C 0 0 1 0 0 0 0 0 0 0 0 0
14
+ -3.7948 -0.5538 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -5.2186 2.0534 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -4.0173 -2.4890 1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -5.1871 -2.1925 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -6.4908 -2.8744 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 4.8362 0.4634 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.1740 -0.1339 -2.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -1.6507 0.2261 -2.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -3.7242 2.0040 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -2.8836 2.0385 1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -3.4212 3.2882 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -3.1173 -1.4355 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 5.3304 -1.8941 1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 6.2151 0.0337 3.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 2.8961 -0.7833 -2.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 0.7778 0.1344 -1.4700 N 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.5013 -0.0288 -3.1287 N 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -2.0144 0.7624 -0.9055 N 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 4.6140 1.6194 1.5670 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.1101 0.9944 0.6804 O 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.9336 -2.1824 -4.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -1.5468 0.0562 -5.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -5.0565 -1.0207 -0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -1.4716 -0.6780 -4.1548 S 0 0 0 0 0 6 0 0 0 0 0 0
38
+ 4.8155 -1.4672 -3.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 6.6971 -1.7152 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 6.8926 -0.6730 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 6.9401 0.0468 -0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -4.0717 0.8383 -1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -5.4920 1.2318 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -5.8606 1.9969 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -5.4596 2.9869 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -3.8353 -3.3617 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -6.5752 -3.3695 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -7.3127 -2.1575 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -6.6072 -3.6310 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -3.0818 1.1712 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -3.1161 2.9319 2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -1.8099 2.0650 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -2.3582 3.3696 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -3.6886 4.1856 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -3.9906 3.3089 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -2.0991 -1.3348 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 6.2976 -2.4038 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 4.7495 -2.2007 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 4.7731 -2.1899 2.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 6.5060 1.0826 3.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 5.5241 -0.0569 4.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 7.1123 -0.5631 3.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 2.4207 -1.1447 -3.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 0.5330 0.7282 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -1.3878 0.6262 -0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 2.7502 1.4993 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
67
  15 1 1 0
68
  1 22 1 0
69
  1 23 1 0
 
103
  8 35 1 0
104
  8 36 1 0
105
  8 37 1 0
106
+ 9 38 1 6
107
  11 39 1 0
108
  11 40 1 0
109
  11 41 1 0
6qzh/6qzh_input_conf_1.sdf CHANGED
@@ -2,68 +2,68 @@
2
  RDKit 3D
3
 
4
  62 64 0 0 0 0 0 0 0 0999 V2000
5
- 5.4706 -0.5811 1.4407 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- -0.2398 -0.0367 -3.9151 N 0 0 0 0 0 0 0 0 0 0 0 0
7
- 3.8480 -0.9991 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 4.0012 -0.4804 -2.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 4.6222 -0.9223 -1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 2.4635 -0.7628 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 1.8352 -0.3437 -1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 6.0798 -1.2811 -1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -3.7554 0.3285 -0.5362 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- -3.8145 -0.7614 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -5.9000 1.4200 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -4.1147 -2.5574 1.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -3.1839 -1.7138 2.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -2.4141 -1.7595 3.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 4.4332 -1.3501 0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.4788 0.0672 -2.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -1.9568 0.3719 -2.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -4.4292 1.6688 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -4.4418 2.6827 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -3.7038 2.3273 1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -4.5186 -1.9451 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 5.6925 0.8160 1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 6.0936 -1.0301 2.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 2.6307 -0.1846 -2.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 0.4406 -0.1023 -1.5960 N 0 0 0 0 0 0 0 0 0 0 0 0
30
- -2.7786 0.4579 -3.3062 N 0 0 0 0 0 0 0 0 0 0 0 0
31
- -2.3624 0.5601 -0.9491 N 0 0 0 0 0 0 0 0 0 0 0 0
32
- 3.9123 -2.2961 1.5155 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.6469 -0.9482 0.6490 O 0 0 0 0 0 0 0 0 0 0 0 0
34
- -2.1823 -0.8802 -5.4978 O 0 0 0 0 0 0 0 0 0 0 0 0
35
- -1.6612 1.5751 -5.3715 O 0 0 0 0 0 0 0 0 0 0 0 0
36
- -2.9761 -0.6351 1.5743 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- -1.7057 0.2475 -4.4608 S 0 0 0 0 0 6 0 0 0 0 0 0
38
- 4.5775 -0.3764 -3.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 6.3777 -1.6034 -2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 6.2961 -2.1198 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 6.6965 -0.4240 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -4.3408 -0.0424 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -6.4553 0.9304 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- -6.4111 2.3643 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- -5.9794 0.7911 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -4.4649 -3.4934 2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -1.6940 -0.9351 3.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -1.8612 -2.7011 3.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -3.0943 -1.6768 4.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -3.4305 2.9861 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -4.9342 2.2666 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -4.9819 3.5955 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -2.6378 2.4814 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -3.7945 1.7343 2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -4.1358 3.3130 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -5.2349 -2.3188 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 5.4694 1.4340 1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 6.7444 0.9442 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 5.0602 1.1546 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 7.1430 -0.7231 2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 6.0434 -2.1186 2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 5.5663 -0.5784 3.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 2.2078 0.1630 -3.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 0.1170 -0.2570 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -1.7224 0.4324 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 2.1245 -1.5592 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
67
  15 1 1 0
68
  1 22 1 0
69
  1 23 1 0
@@ -103,7 +103,7 @@
103
  8 35 1 0
104
  8 36 1 0
105
  8 37 1 0
106
- 9 38 1 6
107
  11 39 1 0
108
  11 40 1 0
109
  11 41 1 0
 
2
  RDKit 3D
3
 
4
  62 64 0 0 0 0 0 0 0 0999 V2000
5
+ 6.1945 0.2268 1.6255 N 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -0.0434 -1.2208 -2.9626 N 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 4.4961 0.3134 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 4.3550 -0.9277 -2.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 5.1433 -0.2829 -1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 3.0922 0.3644 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 2.3015 -0.2655 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 6.6357 -0.2705 -1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -3.1699 0.2437 0.5923 C 0 0 1 0 0 0 0 0 0 0 0 0
14
+ -4.2154 0.8834 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -3.8006 -2.2956 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -5.5279 2.1920 -1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -5.9908 0.8956 -1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -7.1168 0.2288 -2.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 5.2334 0.9499 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.1390 -0.6325 -1.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -1.5940 -0.4434 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -3.6026 -1.0293 1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -4.9094 -0.7522 2.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -2.5167 -1.3546 2.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -4.3831 2.1854 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 6.9409 0.9327 2.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 6.1624 -1.2251 1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 2.9560 -0.9312 -2.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 0.8979 -0.1999 -0.9802 N 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.5355 -0.8571 -2.1157 N 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -1.8333 0.0976 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 4.9028 2.1013 1.2090 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.4104 1.0494 0.8343 O 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.9665 -0.7330 -4.6862 O 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -1.8979 -2.9661 -3.5233 O 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -5.2010 0.1001 -0.8094 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -1.5942 -1.4037 -3.2722 S 0 0 0 0 0 6 0 0 0 0 0 0
38
+ 4.8246 -1.4288 -3.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 7.0866 -1.1394 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 6.8985 -0.2992 -2.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 7.0796 0.6448 -1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -3.0099 1.0152 1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -4.1419 -3.1325 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -2.8668 -2.6174 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -4.5491 -2.1597 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -5.9558 3.0335 -2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -6.7454 -0.4586 -3.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -7.7158 -0.3424 -1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -7.7715 0.9600 -2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -5.1474 -1.5807 2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -5.7709 -0.6306 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -4.8203 0.1545 2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -2.8323 -2.1784 3.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -2.3146 -0.4880 3.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -1.5732 -1.6591 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -3.7438 3.0219 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 7.0741 1.9849 2.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 7.9258 0.4705 2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 6.3893 0.8727 3.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 7.1839 -1.6083 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 5.5383 -1.7064 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 5.7527 -1.4756 2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 2.4020 -1.4494 -2.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 0.6978 0.4042 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -1.0900 0.1207 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 3.0471 1.6942 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
67
  15 1 1 0
68
  1 22 1 0
69
  1 23 1 0
 
103
  8 35 1 0
104
  8 36 1 0
105
  8 37 1 0
106
+ 9 38 1 1
107
  11 39 1 0
108
  11 40 1 0
109
  11 41 1 0
6qzh/6qzh_input_conf_2.sdf CHANGED
@@ -2,68 +2,68 @@
2
  RDKit 3D
3
 
4
  62 64 0 0 0 0 0 0 0 0999 V2000
5
- 5.5878 -1.9427 -1.4054 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- 0.3980 -0.3321 -2.8874 N 0 0 0 0 0 0 0 0 0 0 0 0
7
- 3.9089 -0.5401 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 3.8532 1.8259 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 4.5842 0.6336 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 2.5183 -0.5337 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 1.7923 0.6667 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 6.0543 0.6464 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -3.9155 0.3990 -0.6712 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- -4.2140 -0.6173 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -6.1907 1.5442 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -4.8630 -2.2904 1.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -3.9165 -1.5209 2.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -3.2926 -1.5825 3.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 4.6252 -1.8215 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.2062 0.1812 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -1.7443 0.1574 -1.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -4.6647 1.7663 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -4.2156 2.4978 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -4.3943 2.6967 -1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -5.0472 -1.7155 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 5.5812 -1.1044 -2.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 6.2072 -3.2485 -1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 2.4811 1.8429 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 0.4250 0.7566 -0.7221 N 0 0 0 0 0 0 0 0 0 0 0 0
30
- -2.2659 -0.3560 -2.9689 N 0 0 0 0 0 0 0 0 0 0 0 0
31
- -2.4675 0.6458 -0.7818 N 0 0 0 0 0 0 0 0 0 0 0 0
32
- 4.2820 -2.7481 0.3321 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.8232 -1.7067 -0.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
34
- -0.8825 -2.2098 -4.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
35
- -0.8773 0.1588 -5.0995 O 0 0 0 0 0 0 0 0 0 0 0 0
36
- -3.5088 -0.5066 1.5651 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- -0.9025 -0.6908 -3.7275 S 0 0 0 0 0 6 0 0 0 0 0 0
38
- 4.3491 2.7590 0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 6.6454 0.6548 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 6.3332 -0.2220 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 6.3227 1.5349 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -4.3005 -0.0229 -1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -6.4768 0.9753 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- -6.7287 2.4985 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- -6.5542 1.0031 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -5.3549 -3.1640 2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -3.7739 -0.8676 4.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -2.2262 -1.3427 3.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -3.3938 -2.5831 4.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -3.1367 2.6859 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -4.7152 3.4701 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -4.4641 1.9284 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -3.3361 2.9712 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -4.6829 2.2168 -2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -4.9654 3.6291 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -5.7039 -2.0577 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 6.5946 -1.0680 -3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 5.2484 -0.0861 -2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 4.9008 -1.5489 -3.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 5.5881 -3.8547 -2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 6.3011 -3.7535 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 7.2065 -3.1273 -1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 1.9569 2.7953 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -0.0682 1.4899 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -2.0364 0.5725 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 2.3894 -2.4526 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
67
  15 1 1 0
68
  1 22 1 0
69
  1 23 1 0
 
2
  RDKit 3D
3
 
4
  62 64 0 0 0 0 0 0 0 0999 V2000
5
+ 5.2058 -1.2811 1.9605 N 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 0.1317 -0.2916 -3.8382 N 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 3.9555 -0.1386 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 4.2983 -0.1962 -2.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 4.8408 -0.1798 -0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 2.5784 0.0208 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 2.0349 0.0167 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 6.3365 -0.2160 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -3.6779 0.4266 -0.8328 C 0 0 1 0 0 0 0 0 0 0 0 0
14
+ -3.8741 -0.6036 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -5.8074 1.6969 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -4.4186 -2.2682 1.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -3.2959 -1.6200 2.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -2.4309 -1.8026 3.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 4.4121 -0.2141 1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.2165 0.0175 -2.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -1.7382 0.2432 -2.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -4.2950 1.8253 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -3.6252 2.4696 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -4.1345 2.7913 -1.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -4.7893 -1.6172 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 5.7008 -1.2566 3.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 5.2015 -2.5891 1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 2.9149 -0.1156 -2.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 0.6309 0.1273 -1.5095 N 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.4765 0.1136 -3.4905 N 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -2.2484 0.5749 -1.1469 N 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 4.0014 0.6644 2.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 1.6827 0.2029 0.9454 O 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.6240 -1.6919 -5.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -1.3262 0.7340 -5.7736 O 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -2.9532 -0.6107 1.2610 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -1.3102 -0.2587 -4.5083 S 0 0 0 0 0 6 0 0 0 0 0 0
38
+ 4.9546 -0.2596 -3.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 6.6632 0.3027 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 6.6942 -1.2493 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 6.8209 0.2976 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -4.2232 0.0507 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -6.0082 1.1171 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -6.3231 1.2125 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -6.2665 2.6817 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -4.9066 -3.1133 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -2.7272 -2.6875 3.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -1.3868 -1.9266 2.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -2.4986 -0.9328 3.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -2.5451 2.5867 0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -3.7875 1.8774 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -4.0368 3.4674 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -3.0821 3.0171 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -4.6357 3.7466 -1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -4.5735 2.3686 -2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -5.6188 -1.8584 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 4.9754 -1.7574 3.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 5.8406 -0.2291 3.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 6.6626 -1.7793 3.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 4.6444 -3.2882 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 4.7268 -2.5782 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 6.2356 -2.9353 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 2.5564 -0.1246 -3.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 0.2507 0.3257 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -1.6927 0.4448 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 2.2045 0.4975 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
67
  15 1 1 0
68
  1 22 1 0
69
  1 23 1 0
6qzh/6qzh_input_conf_3.sdf CHANGED
@@ -2,68 +2,68 @@
2
  RDKit 3D
3
 
4
  62 64 0 0 0 0 0 0 0 0999 V2000
5
- 5.9911 1.1931 -0.7320 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- 0.1719 -0.8018 -2.7892 N 0 0 0 0 0 0 0 0 0 0 0 0
7
- 4.2576 -0.5712 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 3.9377 -2.6719 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 4.8065 -1.7519 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 2.8659 -0.3777 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 1.9955 -1.3121 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 6.2784 -2.0545 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -3.3903 0.4580 0.3333 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- -4.5125 -0.5359 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -3.1465 0.1823 2.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -5.9380 -2.2631 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -6.5534 -1.1029 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -7.9062 -0.7950 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 5.1096 0.4806 -1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.1811 -0.7702 -1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -1.6090 -0.2650 -1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -3.4017 1.1638 1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.3186 2.2700 1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -4.7603 1.8575 1.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -4.6208 -1.8997 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 6.9117 2.1199 -1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 6.0052 1.1712 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 2.5555 -2.4529 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 0.5884 -1.1975 -0.4382 N 0 0 0 0 0 0 0 0 0 0 0 0
30
- -2.3084 0.0504 -2.3287 N 0 0 0 0 0 0 0 0 0 0 0 0
31
- -2.0698 -0.1467 0.0647 N 0 0 0 0 0 0 0 0 0 0 0 0
32
- 4.9602 0.6848 -2.7413 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- 2.3374 0.7648 -1.5261 O 0 0 0 0 0 0 0 0 0 0 0 0
34
- -1.7431 -1.2692 -4.5340 O 0 0 0 0 0 0 0 0 0 0 0 0
35
- -0.8828 1.0927 -4.2673 O 0 0 0 0 0 0 0 0 0 0 0 0
36
- -5.6948 -0.0507 -0.3063 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- -1.1827 -0.2474 -3.4178 S 0 0 0 0 0 6 0 0 0 0 0 0
38
- 4.3298 -3.5854 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 6.4519 -3.1365 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 6.7754 -1.6464 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 6.7468 -1.6383 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -3.5624 1.2595 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -3.9254 -0.5883 2.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- -3.1410 0.7132 3.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- -2.1817 -0.3244 2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -6.3820 -3.2493 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -7.8506 -0.1216 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -8.4222 -1.7049 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -8.5071 -0.3130 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -2.4399 2.9808 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -1.3053 1.8593 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -2.3745 2.8357 2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -4.7236 2.4834 2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -5.5656 1.1292 2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -5.0345 2.5050 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -3.8362 -2.5471 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 6.7506 2.1905 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 6.7793 3.1193 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 7.9285 1.7767 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 7.0043 0.8931 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 5.2733 0.4886 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 5.7778 2.1821 1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 1.9131 -3.2133 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 0.1132 -1.6291 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -1.3783 0.0012 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 2.8874 0.9787 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
67
  15 1 1 0
68
  1 22 1 0
69
  1 23 1 0
@@ -103,7 +103,7 @@
103
  8 35 1 0
104
  8 36 1 0
105
  8 37 1 0
106
- 9 38 1 6
107
  11 39 1 0
108
  11 40 1 0
109
  11 41 1 0
 
2
  RDKit 3D
3
 
4
  62 64 0 0 0 0 0 0 0 0999 V2000
5
+ 6.1961 1.0589 1.2539 N 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -0.1008 -1.1322 -2.9846 N 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 4.4976 -0.1749 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 4.2738 -0.4212 -2.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 5.1030 -0.3221 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 3.1002 -0.2601 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 2.2707 -0.3846 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 6.5928 -0.3641 -1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -3.1590 0.1880 0.6687 C 0 0 1 0 0 0 0 0 0 0 0 0
14
+ -4.0768 0.9508 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -5.0705 -0.5823 2.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -5.1584 2.4030 -1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -5.7579 1.1651 -1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -6.9093 0.6311 -2.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 5.2762 0.0146 1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.1748 -0.7203 -1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -1.6163 -0.6176 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -3.7759 -1.0174 1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -2.7740 -1.4591 2.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -4.0878 -2.2565 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -4.0744 2.2664 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 6.0738 2.3012 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 6.9863 1.1394 2.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 2.8781 -0.4379 -2.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 0.8742 -0.4211 -0.8850 N 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.5687 -1.0327 -2.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -1.8282 -0.1380 0.1220 N 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 5.0144 -0.7488 2.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.4624 -0.2473 1.2553 O 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.9090 -2.8646 -3.7725 O 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -2.1088 -0.4655 -4.5175 O 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -5.1108 0.2846 -0.8405 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -1.6538 -1.3612 -3.2576 S 0 0 0 0 0 6 0 0 0 0 0 0
38
+ 4.7095 -0.5007 -3.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 7.1024 -0.8007 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 6.9820 0.6426 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 6.8508 -0.9960 -2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -2.9373 0.9361 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -5.4356 -1.3765 2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -5.8810 -0.3533 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -4.8962 0.3052 2.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -5.4604 3.2877 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -6.6819 -0.3612 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -7.7831 0.5465 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -7.1673 1.2862 -3.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -2.5126 -0.6223 3.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -3.1969 -2.2517 3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -1.8463 -1.8506 2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -3.1809 -2.6867 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -4.5463 -3.0451 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -4.7861 -2.0399 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -3.3658 3.0284 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 7.0721 2.6274 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 5.6281 3.0589 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 5.4374 2.2043 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 7.1614 0.1445 2.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 6.4470 1.7476 3.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 7.9523 1.6000 2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 2.2878 -0.5108 -3.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 0.7105 -0.4120 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -1.0994 0.4243 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 3.1373 -0.4999 1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
67
  15 1 1 0
68
  1 22 1 0
69
  1 23 1 0
 
103
  8 35 1 0
104
  8 36 1 0
105
  8 37 1 0
106
+ 9 38 1 1
107
  11 39 1 0
108
  11 40 1 0
109
  11 41 1 0
6qzh/6qzh_input_conf_4.sdf CHANGED
@@ -2,68 +2,68 @@
2
  RDKit 3D
3
 
4
  62 64 0 0 0 0 0 0 0 0999 V2000
5
- 6.1749 0.0472 0.7334 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- -0.0196 0.9783 -2.8993 N 0 0 0 0 0 0 0 0 0 0 0 0
7
- 4.3696 -0.9085 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 4.0360 -0.6528 -3.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 4.9137 -0.8206 -1.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 2.9770 -0.9598 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 2.1036 -0.7699 -1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 6.3909 -0.8791 -2.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -3.4355 -1.2450 -0.0479 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- -4.1451 -0.1701 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -4.9273 -1.0661 -2.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -5.0405 1.6202 1.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -5.5190 0.4624 2.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -6.4763 0.1836 3.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 5.2164 -0.9477 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.2380 0.0717 -1.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -1.7054 -0.0051 -1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -4.3264 -1.9906 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -3.5043 -3.0923 -1.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -5.5089 -2.7099 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -4.1595 1.2133 0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 6.0306 1.4033 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 7.0830 -0.0987 1.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 2.6508 -0.6072 -2.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 0.7117 -0.7211 -1.3364 N 0 0 0 0 0 0 0 0 0 0 0 0
30
- -2.5215 0.8986 -2.0091 N 0 0 0 0 0 0 0 0 0 0 0 0
31
- -2.0677 -0.9416 -0.5076 N 0 0 0 0 0 0 0 0 0 0 0 0
32
- 4.9850 -1.8462 1.3447 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- 2.3925 -1.1930 0.7162 O 0 0 0 0 0 0 0 0 0 0 0 0
34
- -2.0216 1.5562 -4.5095 O 0 0 0 0 0 0 0 0 0 0 0 0
35
- -1.4210 3.1714 -2.6680 O 0 0 0 0 0 0 0 0 0 0 0 0
36
- -4.9619 -0.6230 1.7460 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- -1.4834 1.5939 -2.9929 S 0 0 0 0 0 6 0 0 0 0 0 0
38
- 4.4242 -0.5556 -4.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 6.9074 -1.5134 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 6.5857 -1.3143 -3.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 6.8253 0.1259 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -3.2468 -2.0137 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -5.3949 -0.1773 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- -5.7021 -1.5914 -2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- -4.1800 -0.7477 -2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -5.3027 2.6321 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -6.0152 -0.4468 4.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -7.3577 -0.3369 3.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -6.8103 1.1129 3.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -4.1293 -3.6631 -2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -3.0800 -3.7994 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -2.6769 -2.6699 -2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -5.1564 -3.3769 0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -6.2180 -1.9970 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -6.0716 -3.3278 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -3.6116 1.8643 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 5.2537 1.4877 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 6.9873 1.7289 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 5.7582 2.0682 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 6.6679 0.4298 2.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 7.2292 -1.1521 2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 8.0485 0.3422 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 2.0034 -0.4819 -3.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 0.5585 -0.9938 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -1.4257 -1.7027 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 3.0980 -1.5322 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
67
  15 1 1 0
68
  1 22 1 0
69
  1 23 1 0
 
2
  RDKit 3D
3
 
4
  62 64 0 0 0 0 0 0 0 0999 V2000
5
+ 6.0133 0.6694 1.6281 N 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 0.0741 0.0043 -3.3549 N 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 4.4149 -0.3757 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 4.4057 -0.4306 -2.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 5.1295 -0.4570 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 3.0102 -0.3886 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 2.2846 -0.3557 -1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 6.6279 -0.5607 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -3.2720 -0.7989 0.2392 C 0 0 1 0 0 0 0 0 0 0 0 0
14
+ -4.2396 0.3336 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -4.1589 -2.6433 -1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -5.7208 1.9083 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -5.3823 2.0846 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -5.7861 3.0602 1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 5.0867 -0.3332 1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.1068 -0.2352 -2.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -1.5960 -0.3666 -1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -3.8660 -2.2458 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -5.1801 -2.3808 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -2.8754 -3.2867 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -4.9882 0.7835 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 6.7102 0.6127 2.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 6.0167 1.9663 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 3.0049 -0.3718 -2.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 0.8731 -0.3475 -1.0984 N 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.4733 -0.1853 -2.6158 N 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -1.9171 -0.6569 -0.3171 N 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 4.7396 -1.1843 2.1713 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.2642 -0.4469 1.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.7043 -1.0363 -4.9637 O 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -1.7699 1.4458 -4.5514 O 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -4.4853 1.1368 1.0822 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -1.4493 0.0558 -3.8079 S 0 0 0 0 0 6 0 0 0 0 0 0
38
+ 4.9275 -0.4679 -3.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 7.0801 0.4347 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 6.9433 -1.0860 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 7.0233 -1.1350 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -3.0855 -0.7290 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -4.6192 -3.6387 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -4.8524 -1.9520 -1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -3.2449 -2.6977 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -6.4104 2.5119 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -6.1797 2.5485 2.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -6.5630 3.7298 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -4.9324 3.6676 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -5.0394 -2.0799 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -5.5355 -3.4181 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -5.9819 -1.7690 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -2.6208 -3.0573 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -1.9448 -3.3230 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -3.3064 -4.2944 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -5.0092 0.3616 -2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 6.8316 -0.4217 3.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 7.6996 1.0667 2.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 6.1295 1.1635 3.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 5.3953 1.9866 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 7.0463 2.2223 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 5.6263 2.7154 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 2.5010 -0.3635 -3.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 0.6182 -0.2952 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -1.2057 -1.0124 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 2.8632 -0.7826 1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
67
  15 1 1 0
68
  1 22 1 0
69
  1 23 1 0
6qzh/6qzh_input_conf_5.sdf CHANGED
@@ -2,68 +2,68 @@
2
  RDKit 3D
3
 
4
  62 64 0 0 0 0 0 0 0 0999 V2000
5
- 6.1211 -1.4622 -0.8543 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- 0.2967 -1.8635 -0.8771 N 0 0 0 0 0 0 0 0 0 0 0 0
7
- 4.2836 0.1987 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 3.7450 1.9340 -2.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 4.7151 1.1777 -1.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 2.9126 0.0376 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 1.9408 0.7591 -1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 6.1652 1.4376 -2.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -3.5215 1.1896 -0.3776 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- -4.8292 0.6604 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -4.5907 2.0834 1.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -6.8653 0.2660 -1.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -6.2149 -0.9272 -1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -6.5751 -2.3449 -1.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 5.2539 -0.6741 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.1732 -0.6008 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -1.7120 -0.4838 -0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -3.4183 1.2396 1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.1120 1.9524 1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -3.4722 -0.1298 1.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -5.9703 1.2894 -1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 7.2049 -2.1314 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 5.7824 -1.9832 -2.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 2.3847 1.7188 -2.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 0.5496 0.5457 -1.1428 N 0 0 0 0 0 0 0 0 0 0 0 0
30
- -2.3586 -1.6542 -0.7617 N 0 0 0 0 0 0 0 0 0 0 0 0
31
- -2.2923 0.7501 -1.0921 N 0 0 0 0 0 0 0 0 0 0 0 0
32
- 5.2183 -0.6859 1.1259 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- 2.5075 -0.7739 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0
34
- -1.2299 -3.6746 -1.9571 O 0 0 0 0 0 0 0 0 0 0 0 0
35
- -1.1174 -3.5833 0.5547 O 0 0 0 0 0 0 0 0 0 0 0 0
36
- -4.9825 -0.6893 -1.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- -1.0933 -2.6263 -0.7360 S 0 0 0 0 0 6 0 0 0 0 0 0
38
- 4.0456 2.6905 -3.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 6.3169 2.4787 -2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 6.8134 1.2488 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 6.4874 0.8103 -2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -3.5597 2.2531 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -4.6514 3.0629 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- -5.5517 1.5764 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- -4.4645 2.2625 2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -7.8583 0.3775 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -5.7879 -2.8712 -2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -6.7205 -2.8491 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -7.5012 -2.4351 -2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -2.0570 2.0527 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -1.2182 1.4051 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -2.0513 2.9623 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -2.5876 -0.7427 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -4.3694 -0.6920 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -3.4914 -0.0034 2.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -6.1348 2.3566 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 6.8665 -3.1192 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 8.0568 -2.2309 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 7.5211 -1.5558 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 4.8178 -1.6206 -2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 5.7295 -3.0745 -2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 6.5691 -1.7008 -2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 1.6616 2.3068 -2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 0.0037 1.3950 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -2.5072 0.8717 -2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 3.2841 -0.9864 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
67
  15 1 1 0
68
  1 22 1 0
69
  1 23 1 0
 
2
  RDKit 3D
3
 
4
  62 64 0 0 0 0 0 0 0 0999 V2000
5
+ 5.9650 0.8475 1.3641 N 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 0.1158 -0.7166 -3.5556 N 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 4.2271 -0.4543 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 4.2733 -1.4808 -2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 4.9420 -1.1431 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 2.8526 -0.2218 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 2.1846 -0.5567 -1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 6.3863 -1.5297 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -3.3551 0.7012 -0.3823 C 0 0 1 0 0 0 0 0 0 0 0 0
14
+ -4.1034 -0.5462 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -2.6105 3.0594 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -4.9059 -2.5226 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -5.9188 -1.7734 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -7.3552 -2.0088 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 4.8523 0.0125 1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.1114 -0.3388 -2.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -1.5744 0.0676 -1.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -3.4122 1.8174 0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -2.8358 1.3465 2.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -4.8687 2.2802 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -3.7325 -1.7358 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 6.2256 1.7562 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 6.5837 1.2065 2.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 2.9174 -1.1865 -2.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 0.8036 -0.2635 -1.2729 N 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.3919 0.0323 -3.0547 N 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -1.9461 0.4331 -0.7215 N 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 4.2937 -0.3187 2.4584 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.0795 0.3393 0.9934 O 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.2395 0.6555 -5.3050 O 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -1.8788 -1.7503 -4.9387 O 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -5.4364 -0.5750 -0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -1.3417 -0.4592 -4.1473 S 0 0 0 0 0 6 0 0 0 0 0 0
38
+ 4.8025 -1.9940 -2.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 6.6167 -1.7902 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 6.6172 -2.4160 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 7.0424 -0.7162 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -3.8577 1.1218 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -2.7244 3.8909 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -1.5359 2.8479 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -2.9552 3.4075 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -5.0005 -3.5169 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -7.6722 -2.9689 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -7.9369 -1.2209 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -7.5877 -2.0118 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -2.8296 2.1639 2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -1.8055 0.9914 1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -3.4339 0.5386 2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -5.4910 1.4800 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -4.9102 3.1133 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -5.3303 2.6229 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -2.7401 -2.0011 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 7.3031 1.7791 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 5.8842 2.7557 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 5.7018 1.4768 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 6.4808 0.3966 3.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 7.6460 1.4019 2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 6.0950 2.1052 3.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 2.4500 -1.4851 -3.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 0.5467 0.2586 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -1.4256 0.0493 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 2.5776 0.2301 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
67
  15 1 1 0
68
  1 22 1 0
69
  1 23 1 0
6qzh/6qzh_input_conf_6.sdf CHANGED
@@ -2,68 +2,68 @@
2
  RDKit 3D
3
 
4
  62 64 0 0 0 0 0 0 0 0999 V2000
5
- 6.2157 -1.5083 0.1107 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- 0.2148 -1.1730 -2.3490 N 0 0 0 0 0 0 0 0 0 0 0 0
7
- 4.1992 -0.3613 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 3.9709 1.9401 -1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 4.7885 0.8144 -1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 2.7992 -0.4215 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 1.9849 0.7006 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 6.2462 0.9356 -1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -3.8158 0.8943 -0.5541 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- -4.2324 -0.1538 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -3.8839 3.3372 -1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -4.5744 -1.6170 2.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -5.3385 -1.9639 1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -6.2760 -3.0678 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 4.9763 -1.5990 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.2261 -0.1902 -1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -1.7521 0.0064 -1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -4.3889 2.3252 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -3.9895 2.8575 1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -5.9323 2.2952 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -3.8558 -0.4527 1.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 7.0175 -2.7242 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 6.2569 -0.7552 1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 2.5960 1.8852 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 0.5632 0.6528 -0.7946 N 0 0 0 0 0 0 0 0 0 0 0 0
30
- -2.4138 -0.7873 -2.4039 N 0 0 0 0 0 0 0 0 0 0 0 0
31
- -2.3468 0.9450 -0.7269 N 0 0 0 0 0 0 0 0 0 0 0 0
32
- 4.4629 -2.6697 -0.8835 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- 2.1927 -1.5702 -0.1567 O 0 0 0 0 0 0 0 0 0 0 0 0
34
- -1.1563 -1.6979 -4.5363 O 0 0 0 0 0 0 0 0 0 0 0 0
35
- -1.4255 -3.1962 -2.5239 O 0 0 0 0 0 0 0 0 0 0 0 0
36
- -5.1407 -1.0748 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- -1.1836 -1.6541 -2.9278 S 0 0 0 0 0 6 0 0 0 0 0 0
38
- 4.3982 2.8673 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 6.8097 1.2760 -0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 6.3929 1.6673 -2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 6.6625 -0.0115 -2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -4.2608 0.6197 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -4.0340 2.9590 -2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- -4.4179 4.2954 -1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- -2.8151 3.5500 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -4.5321 -2.1430 3.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -5.8762 -3.7315 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -7.2396 -2.6774 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -6.4580 -3.6589 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -4.4439 2.2665 1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -4.3456 3.8850 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -2.9022 2.8560 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -6.3669 1.6280 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -6.3603 3.2908 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -6.2603 1.9546 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -3.1462 0.0951 2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 7.9807 -2.5353 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 7.2059 -2.9831 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 6.4720 -3.5163 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 7.2964 -0.4972 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 5.6651 0.1609 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 5.8528 -1.3940 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 1.9938 2.7623 -1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 0.1855 1.5756 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -1.8785 1.1281 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 2.8057 -2.3201 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
67
  15 1 1 0
68
  1 22 1 0
69
  1 23 1 0
 
2
  RDKit 3D
3
 
4
  62 64 0 0 0 0 0 0 0 0999 V2000
5
+ 5.6744 0.3086 1.7118 N 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 0.1463 -0.2662 -3.7402 N 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 3.9806 -0.7102 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 4.1434 -1.3498 -2.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 4.7444 -1.2394 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 2.6203 -0.4128 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 2.0190 -0.5185 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 6.1754 -1.6739 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -3.5927 0.6975 -0.7354 C 0 0 1 0 0 0 0 0 0 0 0 0
14
+ -4.0851 -0.5754 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -5.4767 2.0684 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -4.9546 -2.5574 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -4.1618 -2.0829 1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -3.8019 -2.6047 2.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 4.5373 -0.4847 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.1784 -0.0430 -2.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -1.6477 0.4035 -2.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -3.9547 2.0017 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -3.5783 3.2355 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -3.2244 2.1268 1.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -4.9064 -1.5872 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 6.0069 1.3981 0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 6.1984 0.4332 3.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 2.8034 -0.9888 -2.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 0.6541 -0.1621 -1.3757 N 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.3607 0.5519 -3.3669 N 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -2.1407 0.6344 -0.9775 N 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 3.9135 -0.9777 2.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 1.8007 -0.0046 1.0420 O 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.7832 -1.1302 -5.2875 O 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -1.0327 1.2614 -5.5203 O 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -3.6096 -0.8899 1.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -1.2442 0.1120 -4.4140 S 0 0 0 0 0 6 0 0 0 0 0 0
38
+ 4.7111 -1.7301 -2.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 6.3968 -1.9894 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 6.8493 -0.8580 -0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 6.3858 -2.5393 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -4.1298 0.7767 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -5.8059 1.2804 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -5.7604 3.0277 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -6.0403 1.9636 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -5.5015 -3.4907 0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -4.2655 -1.9976 3.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -4.1451 -3.6366 2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -2.7132 -2.5855 2.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -4.0717 3.2047 -1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -2.4973 3.2977 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -3.8827 4.1669 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -2.1373 2.0603 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -3.4379 3.0953 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -3.5380 1.3585 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -5.3905 -1.6265 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 7.0933 1.4322 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 5.5329 1.2970 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 5.6604 2.3378 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 7.2354 0.7809 3.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 6.1655 -0.5336 3.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 5.5844 1.1495 3.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 2.3937 -1.1058 -3.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 0.3410 0.1840 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -1.6710 0.2158 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 2.2318 -0.3026 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
67
  15 1 1 0
68
  1 22 1 0
69
  1 23 1 0
6qzh/6qzh_input_conf_7.sdf CHANGED
@@ -2,68 +2,68 @@
2
  RDKit 3D
3
 
4
  62 64 0 0 0 0 0 0 0 0999 V2000
5
- 5.8920 -0.3519 1.1556 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- -0.4333 -0.8072 -3.5877 N 0 0 0 0 0 0 0 0 0 0 0 0
7
- 4.2117 -0.2204 -0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 3.8059 -1.7026 -2.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 4.7126 -1.1039 -1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 2.8511 0.1322 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 1.9453 -0.4503 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 6.1735 -1.4374 -1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -3.4272 0.7358 -0.0525 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- -3.9118 -0.6136 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -4.9163 1.9919 1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -4.2945 -2.7085 1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -5.4816 -2.1166 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -6.8837 -2.5820 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 5.0755 0.4268 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.4709 -0.2607 -2.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -1.8805 0.1721 -1.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -3.4750 1.8228 1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.5547 1.4872 2.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -3.0393 3.1907 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -3.2814 -1.7413 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 5.5901 -1.7314 1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 6.8561 0.3290 2.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 2.4407 -1.3881 -2.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 0.5896 -0.0589 -1.5186 N 0 0 0 0 0 0 0 0 0 0 0 0
30
- -2.8526 -0.0124 -2.8099 N 0 0 0 0 0 0 0 0 0 0 0 0
31
- -2.0705 0.6819 -0.6359 N 0 0 0 0 0 0 0 0 0 0 0 0
32
- 4.9857 1.6563 0.4331 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- 2.3311 1.0811 0.1698 O 0 0 0 0 0 0 0 0 0 0 0 0
34
- -2.5670 -2.1194 -4.3521 O 0 0 0 0 0 0 0 0 0 0 0 0
35
- -2.1378 0.1660 -5.3306 O 0 0 0 0 0 0 0 0 0 0 0 0
36
- -5.2546 -0.8441 0.3099 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- -1.9756 -0.6713 -3.9640 S 0 0 0 0 0 6 0 0 0 0 0 0
38
- 4.1574 -2.4119 -3.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 6.4399 -2.2629 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 6.4113 -1.7430 -2.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 6.8030 -0.5689 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -4.1216 1.0809 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -5.2574 1.1015 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- -5.6203 2.1893 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- -4.9803 2.8302 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -4.1730 -3.7181 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -7.1308 -2.9383 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -7.5741 -1.7721 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -7.0461 -3.4012 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -2.8333 0.5444 2.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -2.6104 2.2649 3.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -1.5059 1.4131 1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -1.9945 3.1805 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -3.1297 3.9824 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -3.6614 3.4724 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -2.2172 -1.8575 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 6.4888 -2.3367 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 4.7629 -2.1515 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 5.3094 -1.7582 2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 7.1195 1.3118 1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 6.4330 0.4519 3.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 7.7680 -0.2771 2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 1.7845 -1.8854 -3.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 0.4995 0.6494 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -1.3701 0.4612 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 3.0865 1.6434 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
67
  15 1 1 0
68
  1 22 1 0
69
  1 23 1 0
@@ -103,7 +103,7 @@
103
  8 35 1 0
104
  8 36 1 0
105
  8 37 1 0
106
- 9 38 1 6
107
  11 39 1 0
108
  11 40 1 0
109
  11 41 1 0
 
2
  RDKit 3D
3
 
4
  62 64 0 0 0 0 0 0 0 0999 V2000
5
+ 6.0917 -0.4402 1.6945 N 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 0.0136 -0.4988 -3.3223 N 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 4.3770 0.1794 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 4.3538 -0.1438 -2.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 5.0767 0.1331 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 2.9758 0.0731 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 2.2492 -0.1906 -1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 6.5587 0.3624 -1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -3.3003 -0.5842 0.3771 C 0 0 1 0 0 0 0 0 0 0 0 0
14
+ -4.1992 0.5046 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -4.2271 -2.7570 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -5.5858 1.9570 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -5.1293 2.4957 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -5.3620 3.7799 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 5.0504 0.3970 1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.1479 -0.4694 -1.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -1.6248 -0.6296 -1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -3.9602 -1.9998 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -5.3009 -1.8712 1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -3.0307 -2.8871 1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -4.9881 0.6781 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 6.2180 -1.8222 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 6.7737 -0.1167 2.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 2.9626 -0.3133 -2.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 0.8444 -0.3100 -1.0613 N 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.5070 -0.7659 -2.5229 N 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -1.9420 -0.6515 -0.1859 N 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 4.6003 1.3014 2.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.2323 0.2399 1.1541 O 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.9539 0.4462 -4.7887 O 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -1.6390 -2.0445 -4.6265 O 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -4.2931 1.6200 0.6406 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -1.5029 -0.6983 -3.7527 S 0 0 0 0 0 6 0 0 0 0 0 0
38
+ 4.8680 -0.2162 -3.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 6.8943 1.1151 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 7.1048 -0.5717 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 6.8252 0.7450 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -3.1137 -0.2588 1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -3.2987 -2.9987 -1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -4.8770 -2.1968 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -4.7264 -3.7131 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -6.2597 2.4294 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -5.7989 4.5160 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -4.4222 4.1903 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -6.0484 3.6430 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -5.1710 -1.3269 2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -5.7131 -2.8574 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -6.0576 -1.3467 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -3.4907 -3.8605 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -2.0738 -3.0785 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -2.8182 -2.4148 2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -5.1132 -0.0233 -2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 5.6240 -2.0409 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 7.2716 -2.0298 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 5.8701 -2.4787 2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 6.2520 -0.6050 3.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 7.8063 -0.4737 2.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 6.7815 0.9641 3.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 2.4614 -0.5219 -3.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 0.6020 -0.1821 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -1.2313 -0.5016 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 2.7986 0.7417 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
67
  15 1 1 0
68
  1 22 1 0
69
  1 23 1 0
 
103
  8 35 1 0
104
  8 36 1 0
105
  8 37 1 0
106
+ 9 38 1 1
107
  11 39 1 0
108
  11 40 1 0
109
  11 41 1 0
6qzh/6qzh_input_conf_8.sdf CHANGED
@@ -2,68 +2,68 @@
2
  RDKit 3D
3
 
4
  62 64 0 0 0 0 0 0 0 0999 V2000
5
- 6.1834 -1.4632 0.5520 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- -0.3780 0.5209 -3.2854 N 0 0 0 0 0 0 0 0 0 0 0 0
7
- 4.3039 -0.1646 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 4.0204 0.7443 -2.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 4.8653 0.4496 -1.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 2.9143 -0.3570 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 2.0652 -0.0535 -1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 6.3244 0.7948 -1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -3.3127 -1.1587 0.3335 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- -4.1016 0.1188 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -5.3813 -2.5615 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -5.3369 1.9941 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -4.8125 1.8353 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -4.9083 2.6181 2.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 5.1153 -0.5809 0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.4013 -0.0648 -2.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -1.8259 -0.4663 -1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -4.1368 -2.4452 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -3.2661 -3.6998 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -4.6160 -2.5053 -1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -4.8840 0.8894 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 6.9618 -1.8014 1.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 6.2373 -2.4343 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 2.6433 0.4872 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 0.6838 -0.3093 -1.2811 N 0 0 0 0 0 0 0 0 0 0 0 0
30
- -2.8016 -0.1947 -2.4703 N 0 0 0 0 0 0 0 0 0 0 0 0
31
- -2.0140 -1.0595 -0.3631 N 0 0 0 0 0 0 0 0 0 0 0 0
32
- 4.7444 -0.1662 1.8236 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- 2.3047 -0.8453 0.7758 O 0 0 0 0 0 0 0 0 0 0 0 0
34
- -2.1723 -0.2974 -5.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
35
- -2.4754 1.9534 -3.9287 O 0 0 0 0 0 0 0 0 0 0 0 0
36
- -4.0602 0.7029 1.7064 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- -1.9299 0.4721 -3.6183 S 0 0 0 0 0 6 0 0 0 0 0 0
38
- 4.4239 1.1989 -3.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 6.7224 1.1168 -0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 6.4791 1.6286 -2.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 6.8986 -0.0633 -2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -3.0057 -1.3609 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -5.9022 -3.5132 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- -6.1051 -1.7638 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- -5.1030 -2.5135 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -5.9690 2.8056 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -5.5343 3.5047 2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -3.9159 2.9477 3.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -5.3481 2.0122 3.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -3.8313 -4.6206 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -2.9200 -3.7349 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -2.3840 -3.7215 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -3.7788 -2.6043 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -5.2043 -1.6269 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -5.2565 -3.3817 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -5.1032 0.6897 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 6.4970 -2.6566 2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 7.9812 -2.0574 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 7.0010 -0.9600 2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 5.6474 -2.1360 -1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 5.8352 -3.3860 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 7.2792 -2.5674 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 2.0440 0.7410 -3.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 0.5549 -0.7387 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -1.2594 -1.0060 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 2.9273 -0.6851 1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
67
  15 1 1 0
68
  1 22 1 0
69
  1 23 1 0
@@ -103,7 +103,7 @@
103
  8 35 1 0
104
  8 36 1 0
105
  8 37 1 0
106
- 9 38 1 1
107
  11 39 1 0
108
  11 40 1 0
109
  11 41 1 0
 
2
  RDKit 3D
3
 
4
  62 64 0 0 0 0 0 0 0 0999 V2000
5
+ 5.4696 -0.3013 2.0858 N 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -0.0207 -0.6875 -3.5930 N 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 4.1362 -0.1088 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 4.0669 -1.5040 -1.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 4.8093 -0.9287 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 2.7832 0.2081 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 2.0435 -0.3544 -1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 6.2811 -1.2190 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -3.4829 0.9723 -0.5755 C 0 0 1 0 0 0 0 0 0 0 0 0
14
+ -4.1637 -0.3348 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -3.0139 1.5902 1.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -5.4229 -2.1773 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -4.2812 -2.3150 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -3.7595 -3.3909 1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 4.8144 0.5040 1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.2379 -0.1667 -2.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -1.6872 0.3090 -2.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -3.6454 2.0355 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -2.9770 3.3648 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -5.1413 2.3338 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -5.3443 -0.9039 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 6.1615 0.3726 3.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 5.0943 -1.6871 2.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 2.7017 -1.2272 -2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 0.6799 -0.0020 -1.3748 N 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.5029 0.1973 -3.1918 N 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -2.0544 0.7937 -0.8939 N 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 4.7121 1.7281 1.2626 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.1117 1.1052 0.5968 O 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -2.0618 -1.9052 -4.6891 O 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -1.4005 0.3570 -5.5733 O 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -3.5061 -1.1999 0.5597 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -1.4774 -0.4847 -4.2035 S 0 0 0 0 0 6 0 0 0 0 0 0
38
+ 4.5493 -2.1678 -2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 6.6831 -1.4962 -1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 6.8403 -0.3359 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 6.4694 -2.0469 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -3.9836 1.4019 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -1.9470 1.3735 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -3.1082 2.3775 2.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -3.5046 0.7008 2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -6.2107 -2.9105 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -3.6384 -3.0309 2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -2.7870 -3.7368 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -4.4425 -4.2461 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.8921 3.2571 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -3.3790 3.7221 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -3.1485 4.1505 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -5.2671 3.1305 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -5.6373 2.6615 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -5.6759 1.4549 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -6.0543 -0.4567 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 5.4464 0.5664 3.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 6.5834 1.3247 2.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 6.9711 -0.2642 3.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 4.4577 -1.7170 3.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 6.0017 -2.2708 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 4.5371 -2.1344 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 2.1770 -1.7022 -2.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 0.4533 0.6476 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -1.5786 0.3685 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 2.7957 1.6607 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
67
  15 1 1 0
68
  1 22 1 0
69
  1 23 1 0
 
103
  8 35 1 0
104
  8 36 1 0
105
  8 37 1 0
106
+ 9 38 1 6
107
  11 39 1 0
108
  11 40 1 0
109
  11 41 1 0
6qzh/6qzh_input_conf_9.sdf CHANGED
@@ -2,68 +2,68 @@
2
  RDKit 3D
3
 
4
  62 64 0 0 0 0 0 0 0 0999 V2000
5
- 5.9315 0.3019 0.7760 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- -0.4118 -0.5110 -3.6963 N 0 0 0 0 0 0 0 0 0 0 0 0
7
- 3.9444 -0.7621 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 3.6964 -1.8060 -2.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 4.4864 -1.5540 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 2.6028 -0.3510 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 1.8095 -0.6057 -1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 5.8703 -2.1362 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -3.5740 0.8543 -0.2477 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- -4.1565 -0.4943 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -5.1380 2.0161 1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -5.2431 -2.4444 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -4.1568 -2.4414 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -3.6123 -3.4383 2.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 4.7179 -0.3691 0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.5128 -0.1235 -2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -1.9156 0.3841 -2.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -3.6754 1.8892 0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.7954 1.5301 2.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -3.2350 3.2821 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -5.2426 -1.1898 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 6.2709 1.1164 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 6.6842 0.5846 1.9848 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 2.3801 -1.3323 -2.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 0.4757 -0.1407 -1.4690 N 0 0 0 0 0 0 0 0 0 0 0 0
30
- -2.8106 0.4209 -3.0111 N 0 0 0 0 0 0 0 0 0 0 0 0
31
- -2.1753 0.7415 -0.7029 N 0 0 0 0 0 0 0 0 0 0 0 0
32
- 4.1958 -0.6061 2.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.9828 0.3120 0.6877 O 0 0 0 0 0 0 0 0 0 0 0 0
34
- -2.5835 -1.5214 -4.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
35
- -1.8792 0.7964 -5.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
36
- -3.4813 -1.2632 0.9810 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- -1.8968 -0.1873 -4.1662 S 0 0 0 0 0 6 0 0 0 0 0 0
38
- 4.0941 -2.3921 -3.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 5.9464 -3.0309 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 6.6085 -1.4141 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 6.1231 -2.4468 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -4.1799 1.2753 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -5.4868 1.0975 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- -5.8123 2.2377 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- -5.2426 2.8237 2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -5.9433 -3.2581 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -2.7051 -3.0714 2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -3.3629 -4.3636 1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -4.3499 -3.6713 2.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -2.8624 2.3070 2.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -3.1037 0.5914 2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -1.7391 1.4421 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -2.1828 3.2866 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -3.8368 3.5948 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -3.3530 4.0460 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -5.9320 -0.8407 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 5.6264 0.9256 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 6.1606 2.1712 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 7.3111 0.9234 -0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 6.5084 -0.1862 2.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 7.7533 0.6127 1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 6.3607 1.5502 2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 1.8158 -1.5698 -3.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 0.3304 0.3886 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -1.6468 0.2174 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 2.5244 0.1456 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
67
  15 1 1 0
68
  1 22 1 0
69
  1 23 1 0
 
2
  RDKit 3D
3
 
4
  62 64 0 0 0 0 0 0 0 0999 V2000
5
+ 5.6975 0.3521 1.8079 N 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 0.1859 -0.3451 -3.7876 N 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 4.1641 -0.5219 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 4.4031 -0.5451 -2.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 4.9918 -0.6495 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 2.7717 -0.4234 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 2.1802 -0.3345 -1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 6.4734 -0.8836 -0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -3.4921 0.3797 -0.5872 C 0 0 1 0 0 0 0 0 0 0 0 0
14
+ -3.8608 -0.5861 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -5.3767 1.9873 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -4.0988 -1.9653 2.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -5.2373 -1.9932 1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -6.5170 -2.7227 1.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 4.6920 -0.5392 1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.1102 -0.1761 -2.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -1.6182 0.0432 -2.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -3.8685 1.8690 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -3.0759 2.4197 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -3.5888 2.7839 -1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -3.2090 -1.0628 1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 6.2440 0.2172 3.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 5.8739 1.6575 1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 3.0199 -0.3762 -2.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 0.7746 -0.1966 -1.4454 N 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.4053 0.0007 -3.2901 N 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -2.0673 0.2787 -0.9299 N 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 4.1572 -1.3280 2.2158 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 1.9049 -0.4274 0.9666 O 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.3225 0.9757 -5.4582 O 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -1.6238 -1.5190 -5.2943 O 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -5.0965 -1.1633 0.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -1.2812 -0.2322 -4.3929 S 0 0 0 0 0 6 0 0 0 0 0 0
38
+ 5.0186 -0.6083 -3.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 7.0091 0.0685 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 6.8342 -1.4259 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 6.7278 -1.5002 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -4.1002 0.0878 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -5.6715 3.0350 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -5.9859 1.5732 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -5.6407 1.4634 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -3.9312 -2.5304 3.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -6.7188 -3.0163 2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -7.3486 -2.0986 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -6.4875 -3.6273 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.9967 2.4050 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -3.2731 1.8498 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -3.3536 3.4604 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -3.9227 3.8096 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -2.5208 2.8357 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -4.1161 2.4287 -2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -2.2146 -0.7934 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 5.6226 0.7888 3.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 6.2550 -0.8322 3.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 7.2682 0.6006 3.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 5.4455 2.4174 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 5.3752 1.7381 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 6.9444 1.8471 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 2.6251 -0.2996 -3.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 0.4177 -0.2237 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -1.4418 0.4000 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 2.3982 -0.8248 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
67
  15 1 1 0
68
  1 22 1 0
69
  1 23 1 0
6r4k/6r4k_input_conf_0.sdf CHANGED
@@ -2,61 +2,61 @@
2
  RDKit 3D
3
 
4
  55 57 0 0 0 0 0 0 0 0999 V2000
5
- -4.9161 -0.0352 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 0.5073 -1.4961 -1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -6.4610 3.3306 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -5.0657 3.5871 0.1762 C 0 0 2 0 0 0 0 0 0 0 0 0
9
- -4.2869 2.3878 -0.3586 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- 0.3960 -2.5309 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -0.2307 -1.8461 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.6632 -1.5042 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -2.3983 -0.7536 -1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 1.8649 -1.8212 -1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 2.4974 -2.4828 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 1.7565 -2.8511 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 4.6114 -3.0008 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 6.0915 -2.8349 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 6.5430 -0.5731 0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 6.8140 0.8150 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -5.2415 1.2176 -0.0732 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -6.6206 1.8084 -0.3313 N 0 0 0 0 0 4 0 0 0 0 0 0
23
- -3.6932 -0.6885 -0.3912 N 0 0 0 0 0 4 0 0 0 0 0 0
24
- -3.6956 -1.3154 0.7903 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- -2.4025 -1.8148 1.0148 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 5.6983 1.2363 -0.4405 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 5.7328 2.4482 -1.0566 N 0 0 0 0 0 0 0 0 0 0 0 0
28
- 6.1469 3.3335 -0.2924 N 0 0 0 0 0 0 0 0 0 0 0 0
29
- -3.0459 2.1642 0.2887 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- -5.0816 3.4862 1.6013 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- 3.8242 -2.7298 -0.4701 O 0 0 0 0 0 0 0 0 0 0 0 0
32
- 6.4023 -1.5029 -0.0879 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- 6.2082 4.2424 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -5.7259 -0.7696 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -4.7593 0.2008 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- 0.0784 -0.9729 -2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -7.2732 3.7697 0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -6.5301 3.5978 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -4.6311 4.5489 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -4.1051 2.4964 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- -0.1550 -2.8297 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -2.0103 0.2533 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -2.5065 -1.3332 -1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 2.4493 -1.5488 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.2088 -3.3968 1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 4.3453 -2.3103 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 4.4314 -4.0321 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 6.7359 -3.1237 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 6.3277 -3.4863 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 5.6257 -0.5462 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 7.3789 -0.8799 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 7.7107 0.7925 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 6.9466 1.5337 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -5.2321 0.9653 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -7.2361 1.6083 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -7.1230 1.4673 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 5.4460 0.5116 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -3.0121 2.7291 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -5.2212 4.3801 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
60
  1 17 1 0
61
  19 1 1 0
62
  2 7 2 0
@@ -93,8 +93,8 @@
93
  2 32 1 0
94
  3 33 1 0
95
  3 34 1 0
96
- 4 35 1 1
97
- 5 36 1 6
98
  6 37 1 0
99
  9 38 1 0
100
  9 39 1 0
@@ -108,7 +108,7 @@
108
  15 47 1 0
109
  16 48 1 0
110
  16 49 1 0
111
- 17 50 1 1
112
  18 51 1 0
113
  18 52 1 0
114
  22 53 1 0
 
2
  RDKit 3D
3
 
4
  55 57 0 0 0 0 0 0 0 0999 V2000
5
+ -5.0107 0.1956 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 1.0522 1.1129 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -7.6661 1.5863 -1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -7.6217 0.1620 -1.7741 C 0 0 2 0 0 0 0 0 0 0 0 0
9
+ -6.8034 -0.5494 -0.6990 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ 0.4229 -1.1623 1.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 0.0585 0.1491 1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.3569 0.5472 1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -2.4841 -0.4216 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.3968 0.7614 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 2.7669 -0.5462 1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.7767 -1.5053 1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 4.5894 -2.0838 1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 6.1124 -2.0618 1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 7.8435 -1.5537 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 8.1108 -1.2914 -1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -5.6372 0.4218 -0.4513 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ -6.2525 1.8014 -0.6682 N 0 0 0 0 0 4 0 0 0 0 0 0
23
+ -3.5742 0.5183 0.9198 N 0 0 0 0 0 4 0 0 0 0 0 0
24
+ -3.1494 1.7584 0.6694 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -1.7484 1.7498 0.7230 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 7.2912 -0.1890 -1.9824 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 7.5998 1.0546 -1.5290 N 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 8.4807 1.5334 -2.2563 N 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -6.2832 -1.8041 -1.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -6.8756 0.1309 -2.9927 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 4.1118 -0.7440 1.5206 O 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 6.4509 -1.8567 0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -5.4834 0.8127 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -5.0876 -0.8549 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 0.8115 2.1436 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -7.8378 2.3580 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -8.3482 1.6884 -0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -8.6041 -0.2898 -1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -7.4023 -0.6901 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -0.3060 -1.9493 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.4846 -1.2093 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -2.5739 -0.7823 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 3.1713 1.5124 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.0321 -2.5286 1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 4.3148 -2.4374 2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 4.1652 -2.7365 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 6.5283 -1.2517 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 6.5329 -3.0201 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 8.0987 -0.6699 0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 8.4421 -2.4046 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 7.8302 -2.1706 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 9.1675 -1.0716 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -4.8818 0.3049 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -6.2898 2.4439 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -5.7319 2.2923 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 6.3196 -0.3792 -1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 8.6888 0.9048 -3.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -6.4953 -1.9494 -2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -7.5043 0.1413 -3.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
60
  1 17 1 0
61
  19 1 1 0
62
  2 7 2 0
 
93
  2 32 1 0
94
  3 33 1 0
95
  3 34 1 0
96
+ 4 35 1 6
97
+ 5 36 1 1
98
  6 37 1 0
99
  9 38 1 0
100
  9 39 1 0
 
108
  15 47 1 0
109
  16 48 1 0
110
  16 49 1 0
111
+ 17 50 1 6
112
  18 51 1 0
113
  18 52 1 0
114
  22 53 1 0
6r4k/6r4k_input_conf_1.sdf CHANGED
@@ -2,61 +2,61 @@
2
  RDKit 3D
3
 
4
  55 57 0 0 0 0 0 0 0 0999 V2000
5
- -4.4656 2.3815 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 0.5680 -0.8355 1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -8.0072 1.4282 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -7.4191 0.0273 -0.2159 C 0 0 2 0 0 0 0 0 0 0 0 0
9
- -6.0532 0.3602 0.3848 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- 0.2656 -0.5442 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -0.1788 -0.3336 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.4218 0.4110 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -2.2497 1.0415 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 1.7539 -1.5291 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 2.2130 -1.7243 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 1.4580 -1.2443 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 4.1687 -2.3238 -1.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 4.8097 -0.9437 -1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 6.6813 -1.0158 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 7.8444 -0.4315 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -5.5527 1.4777 -0.5548 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -6.8227 2.2273 -0.9478 N 0 0 0 0 0 4 0 0 0 0 0 0
23
- -3.2888 1.5982 0.4699 N 0 0 0 0 0 4 0 0 0 0 0 0
24
- -3.0784 1.3437 1.7657 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- -1.8998 0.5886 1.8703 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 9.1235 -1.0512 -0.5686 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 9.7724 -0.8990 0.6111 N 0 0 0 0 0 0 0 0 0 0 0 0
28
- 9.4211 0.1244 1.2174 N 0 0 0 0 0 0 0 0 0 0 0 0
29
- -5.1341 -0.7191 0.3648 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- -7.2410 -0.5549 -1.5099 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- 3.3860 -2.4107 -0.1807 O 0 0 0 0 0 0 0 0 0 0 0 0
32
- 5.4311 -0.4155 -0.4129 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- 9.9568 0.2447 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -4.1208 3.1159 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -4.8430 2.9280 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- 0.2565 -0.6948 2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -8.2895 1.8984 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -8.8079 1.4902 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -8.0354 -0.6310 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -6.1557 0.7236 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- -0.2796 -0.1858 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -2.6939 0.3068 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -1.7296 1.8553 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 2.3408 -1.9105 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 1.7726 -1.4052 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 3.5920 -2.6378 -2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 4.9619 -3.0703 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 4.0335 -0.2226 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 5.5159 -0.9732 -2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 6.8352 -0.8073 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 6.6369 -2.1064 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 7.6763 -0.5842 -1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 7.9127 0.6546 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -5.1698 1.0407 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -6.8993 3.2199 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -6.9264 2.1915 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 9.3485 -1.9341 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -5.5200 -1.4836 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -7.2592 -1.5309 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
60
  1 17 1 0
61
  19 1 1 0
62
  2 7 2 0
 
2
  RDKit 3D
3
 
4
  55 57 0 0 0 0 0 0 0 0999 V2000
5
+ -5.1059 0.5740 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 0.2293 -0.6763 1.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -7.5057 1.4760 -1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -8.1320 0.7475 -0.1268 C 0 0 2 0 0 0 0 0 0 0 0 0
9
+ -7.3147 -0.5460 -0.0051 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ 0.9845 0.3479 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -0.0593 -0.0043 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.4462 0.3439 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -2.6195 -0.0158 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 1.5563 -0.9873 2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 2.6025 -0.6343 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 2.3098 0.0319 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 4.9859 -0.5811 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.3370 -1.5744 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 7.6233 -1.0556 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 8.5600 -0.5170 -1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -5.8934 -0.1514 -0.4193 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ -6.2190 0.7264 -1.6251 N 0 0 0 0 0 4 0 0 0 0 0 0
23
+ -3.6583 0.5535 0.4029 N 0 0 0 0 0 4 0 0 0 0 0 0
24
+ -3.1654 1.1394 -0.6905 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -1.7735 0.9770 -0.6755 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 9.9655 -0.6243 -1.1413 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 10.6194 0.3154 -0.4143 N 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 9.8619 0.9816 0.3059 N 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -7.7726 -1.4795 -0.9923 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -9.4869 0.3901 -0.3443 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.8398 -1.0102 1.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 6.2779 -1.0335 -0.9062 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -5.2441 0.0675 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -5.4041 1.6215 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -0.5322 -0.9762 2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -8.1188 1.4632 -2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -7.2174 2.4993 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -8.0483 1.3522 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -7.3860 -1.0186 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 0.7960 0.8701 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.6199 0.5091 2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -2.7695 -1.0934 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 1.7884 -1.5108 3.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 3.0878 0.3149 -0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 4.8874 0.4467 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 5.8162 -0.5428 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 5.6970 -2.5220 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 4.4393 -1.8258 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 7.9008 -2.0863 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 7.6921 -0.4489 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 8.3191 0.5181 -1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 8.4196 -1.1032 -2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -5.3379 -1.0098 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -5.4846 1.3159 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -6.4855 0.0566 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 10.5787 -1.0375 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 10.3909 1.6772 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -8.7488 -1.5557 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -10.0738 1.1549 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
60
  1 17 1 0
61
  19 1 1 0
62
  2 7 2 0
6r4k/6r4k_input_conf_2.sdf CHANGED
@@ -2,61 +2,61 @@
2
  RDKit 3D
3
 
4
  55 57 0 0 0 0 0 0 0 0999 V2000
5
- -5.0942 -0.2490 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 0.2368 -1.4137 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -8.1191 0.8499 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -7.3878 1.2377 -1.2981 C 0 0 2 0 0 0 0 0 0 0 0 0
9
- -6.0759 1.8782 -0.8225 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- 1.0263 -0.2418 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -0.0331 -0.6727 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.4169 -0.3345 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -2.6043 -0.7625 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 1.5600 -1.7234 2.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 2.6186 -1.3091 1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 2.3479 -0.5574 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 4.9443 -1.5257 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 6.1627 -2.2665 1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 8.1115 -1.1157 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 9.0466 -1.0021 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -5.7249 1.1455 0.4803 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -7.1147 1.0820 1.1080 N 0 0 0 0 0 4 0 0 0 0 0 0
23
- -3.6336 -0.1480 0.1119 N 0 0 0 0 0 4 0 0 0 0 0 0
24
- -3.1259 0.4628 -0.9618 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- -1.7289 0.3514 -0.9028 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 8.3364 -0.6063 -1.8550 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 8.0130 0.6868 -2.0085 N 0 0 0 0 0 0 0 0 0 0 0 0
28
- 7.1060 0.7526 -2.8496 N 0 0 0 0 0 0 0 0 0 0 0 0
29
- -6.3292 3.2409 -0.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- -8.1252 2.1996 -2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- 3.8541 -1.6943 1.6519 O 0 0 0 0 0 0 0 0 0 0 0 0
32
- 7.2334 -2.2312 0.3508 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- 6.8864 1.7306 -3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -5.5071 -0.7998 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -5.2480 -0.8487 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -0.5372 -1.7754 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -9.0053 1.4504 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -8.3588 -0.2159 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -7.2127 0.3479 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -5.2956 1.8735 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 0.8516 0.3415 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -2.7408 -1.8444 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -2.6325 -0.3027 1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 1.7783 -2.3045 2.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 3.1450 -0.1999 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 5.1752 -0.4597 0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 4.6998 -1.9378 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 6.4668 -1.8744 2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 5.8983 -3.3175 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 7.5363 -0.1931 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 8.6983 -1.2978 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 9.5045 -1.9721 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 9.8405 -0.2714 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -5.1334 1.7711 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -7.2626 0.4819 1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -7.3134 2.0489 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 7.6507 -1.2434 -2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -6.8450 3.6510 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -8.0759 2.0054 -2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
60
  1 17 1 0
61
  19 1 1 0
62
  2 7 2 0
@@ -93,8 +93,8 @@
93
  2 32 1 0
94
  3 33 1 0
95
  3 34 1 0
96
- 4 35 1 6
97
- 5 36 1 6
98
  6 37 1 0
99
  9 38 1 0
100
  9 39 1 0
@@ -108,7 +108,7 @@
108
  15 47 1 0
109
  16 48 1 0
110
  16 49 1 0
111
- 17 50 1 1
112
  18 51 1 0
113
  18 52 1 0
114
  22 53 1 0
 
2
  RDKit 3D
3
 
4
  55 57 0 0 0 0 0 0 0 0999 V2000
5
+ -2.9832 1.5593 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 1.3671 -0.1934 2.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -6.1302 2.2686 -0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -6.0341 0.9617 -0.0775 C 0 0 2 0 0 0 0 0 0 0 0 0
9
+ -5.1077 0.0685 -0.9105 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ 1.7896 -1.9960 0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 0.9876 -0.9411 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -0.2191 -0.5892 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -0.8211 0.7739 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.5911 -0.4401 2.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 3.4389 -1.4122 2.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 3.0183 -2.2349 1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 5.5490 -0.4492 2.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 6.1208 -0.4790 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 5.4723 -0.6070 -1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 4.6721 0.0796 -2.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -4.1159 1.0339 -1.5582 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ -5.0819 2.1499 -1.9618 N 0 0 0 0 0 4 0 0 0 0 0 0
23
+ -1.9429 0.5487 -0.3697 N 0 0 0 0 0 4 0 0 0 0 0 0
24
+ -1.9432 -0.6772 -0.9015 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -0.8461 -1.3845 -0.3562 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 3.2418 -0.2577 -2.0794 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 2.3179 0.6624 -1.7026 N 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 2.5626 1.1268 -0.5761 N 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -5.8616 -0.5092 -1.9849 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -7.2812 0.3011 0.0619 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 4.7015 -1.5933 2.9207 O 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 5.1382 -0.0567 0.2835 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -3.3615 1.9099 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -2.4734 2.4012 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 0.7536 0.6008 2.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -7.0983 2.4275 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -5.8466 3.1272 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -5.6045 1.1479 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -4.6471 -0.7357 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 1.5071 -2.6033 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -1.2212 0.9915 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -0.1772 1.5558 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 2.8977 0.1360 3.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 3.6740 -3.0210 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 6.3788 -0.5378 3.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 5.0383 0.5006 2.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 6.9683 0.2180 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 6.4753 -1.4939 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 6.5438 -0.4673 -1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 5.2606 -1.6866 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 5.0434 -0.2831 -3.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 4.7871 1.1698 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -3.7178 0.6465 -2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -4.6728 3.0485 -2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -5.5912 1.7879 -2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 2.9390 -0.7357 -2.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 3.4101 0.7023 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -6.6472 -0.9529 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -7.8294 0.7420 0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
60
  1 17 1 0
61
  19 1 1 0
62
  2 7 2 0
 
93
  2 32 1 0
94
  3 33 1 0
95
  3 34 1 0
96
+ 4 35 1 1
97
+ 5 36 1 1
98
  6 37 1 0
99
  9 38 1 0
100
  9 39 1 0
 
108
  15 47 1 0
109
  16 48 1 0
110
  16 49 1 0
111
+ 17 50 1 6
112
  18 51 1 0
113
  18 52 1 0
114
  22 53 1 0
6r4k/6r4k_input_conf_3.sdf CHANGED
@@ -2,61 +2,61 @@
2
  RDKit 3D
3
 
4
  55 57 0 0 0 0 0 0 0 0999 V2000
5
- -4.7573 1.3417 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 0.4660 -0.6340 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -7.5272 1.8065 -1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -7.8485 1.8924 0.3856 C 0 0 2 0 0 0 0 0 0 0 0 0
9
- -7.1927 0.6414 0.9831 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- 0.7289 -0.8013 -1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -0.0572 -0.4736 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.4280 0.0355 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -2.3204 0.4228 0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 1.7683 -1.1156 1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 2.5612 -1.4346 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 2.0335 -1.2821 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 4.7904 -2.0365 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 5.4100 -0.6953 -0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 7.0516 -0.4477 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 8.3296 -0.3820 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -5.9304 0.4193 0.1401 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -6.5038 0.6927 -1.2462 N 0 0 0 0 0 4 0 0 0 0 0 0
23
- -3.4833 0.8118 -0.0019 N 0 0 0 0 0 4 0 0 0 0 0 0
24
- -3.2728 0.6987 -1.3152 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- -1.9799 0.1887 -1.5015 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 9.4993 -0.7792 0.7899 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 10.7089 -0.9662 0.1974 N 0 0 0 0 0 0 0 0 0 0 0 0
28
- 10.6075 -1.4046 -0.9578 N 0 0 0 0 0 0 0 0 0 0 0 0
29
- -8.0343 -0.4926 0.7360 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- -9.2467 1.8337 0.6160 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- 3.8054 -1.8878 0.5355 O 0 0 0 0 0 0 0 0 0 0 0 0
32
- 5.9057 0.0817 0.1881 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- 11.5322 -1.5589 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -4.6522 1.3956 1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -4.8764 2.3576 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -0.0888 -0.3996 2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -7.0400 2.7175 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -8.3816 1.5515 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -7.4339 2.8145 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -7.0137 0.7127 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 0.3505 -0.6904 -2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -1.9530 1.2925 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -2.5898 -0.4241 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 2.1855 -1.2397 2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.6074 -1.5289 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 4.3937 -2.5835 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 5.5675 -2.6817 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 4.6446 -0.0747 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 6.1938 -0.8484 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 6.8605 -1.4657 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 7.1889 0.1643 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 8.2264 -1.0431 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 8.4901 0.6367 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -5.6318 -0.6362 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -5.8718 0.8073 -2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -7.0758 -0.1479 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 9.6277 -0.2946 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -8.9447 -0.2481 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -9.5044 2.4772 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
60
  1 17 1 0
61
  19 1 1 0
62
  2 7 2 0
 
2
  RDKit 3D
3
 
4
  55 57 0 0 0 0 0 0 0 0999 V2000
5
+ -4.1508 1.5357 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 0.4754 -2.0491 1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -7.1769 2.2698 -1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -7.3088 1.6085 -0.0203 C 0 0 2 0 0 0 0 0 0 0 0 0
9
+ -6.4298 0.3505 -0.1039 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ 1.2093 -0.0443 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 0.1764 -0.8247 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.2344 -0.3956 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -1.6626 0.7891 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 1.7983 -2.4912 1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 2.8329 -1.7215 0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 2.5335 -0.4946 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 5.1701 -1.5117 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 6.4829 -2.2528 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 8.0424 -0.4542 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 8.5495 0.6463 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -5.3104 0.7005 -1.0919 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ -6.1300 1.4617 -2.1309 N 0 0 0 0 0 4 0 0 0 0 0 0
23
+ -3.1070 0.6572 0.0620 N 0 0 0 0 0 4 0 0 0 0 0 0
24
+ -3.4107 -0.3451 0.8932 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -2.2197 -1.0068 1.2242 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 7.5406 1.0722 -0.9587 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 6.4055 1.6055 -0.4558 N 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 5.6812 1.9498 -1.3967 N 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -7.1854 -0.6994 -0.7227 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -8.6344 1.1935 0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 4.0761 -2.2748 0.9789 O 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 7.5877 -1.5608 0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -3.6705 2.1219 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -4.4781 2.2177 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -0.2999 -2.6828 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -8.0935 2.2605 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -6.7757 3.2846 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -6.9563 2.2848 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -6.0933 -0.0016 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 1.0402 0.9204 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -1.4535 0.6737 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -1.3183 1.7332 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 2.0287 -3.4472 1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 3.3134 0.1385 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 5.0615 -1.3572 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 5.1970 -0.5346 0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 6.6462 -2.4169 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 6.4325 -3.2451 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 8.8550 -0.8058 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 7.2481 -0.0617 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 8.8764 1.5234 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 9.3949 0.2770 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -4.9336 -0.1812 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -5.6334 1.9870 -2.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -6.6676 0.7286 -2.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 7.3518 0.3559 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 6.2056 1.9741 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -8.0645 -0.7127 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -9.2075 1.9716 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
60
  1 17 1 0
61
  19 1 1 0
62
  2 7 2 0
6r4k/6r4k_input_conf_4.sdf CHANGED
@@ -2,61 +2,61 @@
2
  RDKit 3D
3
 
4
  55 57 0 0 0 0 0 0 0 0999 V2000
5
- -5.1701 -0.0059 1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 0.2907 -2.3097 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -6.0879 1.8898 -2.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -5.3169 2.9680 -1.2997 C 0 0 2 0 0 0 0 0 0 0 0 0
9
- -4.5471 2.1197 -0.2880 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- 0.2519 -1.3074 1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -0.4126 -1.6636 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.8484 -1.3717 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -2.6448 -0.6033 1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 1.6559 -2.5808 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 2.3236 -2.2055 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 1.6139 -1.5891 1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 4.5560 -2.3979 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 4.7063 -1.0031 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 6.2836 -0.0938 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 7.5090 -0.1771 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -5.6357 1.1696 0.2276 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -6.4315 0.8247 -1.0195 N 0 0 0 0 0 4 0 0 0 0 0 0
23
- -3.9175 -0.6212 0.6518 N 0 0 0 0 0 4 0 0 0 0 0 0
24
- -3.8572 -1.2890 -0.5011 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- -2.5376 -1.7326 -0.6692 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 7.5905 0.9410 -0.8551 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 8.4722 0.8355 -1.8668 N 0 0 0 0 0 0 0 0 0 0 0 0
28
- 8.7555 1.9863 -2.2283 N 0 0 0 0 0 0 0 0 0 0 0 0
29
- -3.9758 2.8346 0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- -6.2131 3.8064 -0.5723 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- 3.6460 -2.4169 1.0983 O 0 0 0 0 0 0 0 0 0 0 0 0
32
- 5.0251 0.0267 0.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- 9.4303 1.9766 -3.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -5.9324 -0.7902 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -4.9902 0.3518 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -0.2020 -2.6166 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -5.4621 1.3852 -2.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -7.0317 2.2330 -2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -4.6669 3.5883 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -3.7432 1.5825 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- -0.2384 -0.8158 2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -2.7623 -1.1358 2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -2.3043 0.4272 1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 2.1676 -3.0999 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.1426 -1.3124 2.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 5.5220 -2.7207 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 4.2846 -3.1449 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 5.4392 -1.0190 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 3.7568 -0.7024 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 6.3748 0.7959 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 6.2534 -0.9556 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 7.4868 -1.0976 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 8.4224 -0.1801 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -6.3486 1.7304 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -6.3118 -0.1189 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -7.4442 0.9244 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 7.5867 1.8832 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -4.3953 3.7246 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -6.3635 4.6306 -1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
60
  1 17 1 0
61
  19 1 1 0
62
  2 7 2 0
@@ -94,7 +94,7 @@
94
  3 33 1 0
95
  3 34 1 0
96
  4 35 1 6
97
- 5 36 1 6
98
  6 37 1 0
99
  9 38 1 0
100
  9 39 1 0
 
2
  RDKit 3D
3
 
4
  55 57 0 0 0 0 0 0 0 0999 V2000
5
+ -4.6322 1.0971 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 0.6644 0.3785 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -7.6696 0.1006 -1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -7.6799 1.5822 -1.0265 C 0 0 2 0 0 0 0 0 0 0 0 0
9
+ -6.9599 1.6152 0.3225 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ 0.6265 -1.9267 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -0.0219 -0.6947 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.4251 -0.5557 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -2.1565 0.7488 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 1.9903 0.2106 1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 2.6446 -1.0103 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.9577 -2.0834 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 4.7970 -2.0411 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 6.2458 -1.6161 1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 7.1216 -0.7874 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 8.6525 -0.8616 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -5.8386 0.5748 0.1579 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ -6.6101 -0.5414 -0.5486 N 0 0 0 0 0 4 0 0 0 0 0 0
23
+ -3.4352 0.2691 -0.4080 N 0 0 0 0 0 4 0 0 0 0 0 0
24
+ -3.4118 -1.0239 -0.7405 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -2.1434 -1.5285 -0.4190 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 9.2867 0.4427 -0.4133 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 9.1697 1.2717 -1.4758 N 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 9.7381 2.3415 -1.2214 N 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -7.8467 1.1237 1.3351 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -8.9776 2.1310 -0.9253 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.9326 -1.0316 1.7517 O 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 6.5817 -0.4713 0.6863 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -4.3770 2.1167 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -4.8185 1.0942 -1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 0.2200 1.3560 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -7.3489 -0.0373 -2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -8.6147 -0.4197 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -7.1228 2.1644 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -6.6057 2.6085 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 0.1174 -2.7838 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -1.7417 1.5006 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -2.3057 1.0959 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 2.5356 1.0412 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.4314 -3.0539 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 4.5949 -2.9883 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 4.6340 -2.1504 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 6.9412 -2.4398 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 6.3559 -1.3162 2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 6.7940 -0.0029 -1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 6.7092 -1.7351 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 9.0445 -1.3204 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 8.9827 -1.4599 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -5.5336 0.1591 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -6.0908 -1.2904 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -7.1510 -1.0259 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 10.2387 0.4183 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 9.9946 2.4313 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -8.3913 1.8787 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -9.5288 1.6211 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
60
  1 17 1 0
61
  19 1 1 0
62
  2 7 2 0
 
94
  3 33 1 0
95
  3 34 1 0
96
  4 35 1 6
97
+ 5 36 1 1
98
  6 37 1 0
99
  9 38 1 0
100
  9 39 1 0
6r4k/6r4k_input_conf_5.sdf CHANGED
@@ -2,61 +2,61 @@
2
  RDKit 3D
3
 
4
  55 57 0 0 0 0 0 0 0 0999 V2000
5
- -5.0529 0.4910 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 0.7383 -0.9689 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -8.0989 1.6084 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -7.7352 0.8336 -0.7163 C 0 0 2 0 0 0 0 0 0 0 0 0
9
- -6.3591 1.3867 -1.1175 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- 0.1922 -1.3468 1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -0.1926 -0.9333 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.5635 -0.4556 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -2.5904 -0.3067 1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 2.0476 -1.4100 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 2.4371 -1.8170 0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 1.5024 -1.7850 2.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 4.7262 -2.2678 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 5.3904 -0.8949 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 7.6086 -1.4403 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 8.6387 -1.1230 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -5.6566 1.7028 0.2091 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -6.8290 2.3253 0.9695 N 0 0 0 0 0 4 0 0 0 0 0 0
23
- -3.6792 0.1958 0.4782 N 0 0 0 0 0 4 0 0 0 0 0 0
24
- -3.3368 0.2771 -0.8102 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- -1.9962 -0.1170 -0.9270 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 8.9392 0.3004 -1.5821 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 9.6462 0.9540 -0.6251 N 0 0 0 0 0 0 0 0 0 0 0 0
28
- 10.4530 0.2103 -0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0
29
- -6.5374 2.6436 -1.7822 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- -8.6319 1.0768 -1.7875 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- 3.6733 -2.2570 1.3580 O 0 0 0 0 0 0 0 0 0 0 0 0
32
- 6.3503 -0.8488 -0.7830 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- 11.0218 0.7326 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -4.9838 0.6920 2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -5.6420 -0.4207 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- 0.4732 -0.6530 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -8.8828 2.3579 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -8.3524 0.9326 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -7.6842 -0.2421 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -5.8043 0.7216 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- -0.4813 -1.3510 2.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -2.8864 -1.2610 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -2.3231 0.4585 2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 2.7374 -1.4164 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 1.8084 -2.1083 3.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 5.4682 -2.9887 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 4.4022 -2.6636 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 4.6341 -0.1383 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 5.8321 -0.5836 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 7.9396 -1.0545 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 7.4808 -2.5251 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 8.2370 -1.3933 -2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 9.5644 -1.6878 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -4.9235 2.5124 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -6.7386 2.4701 1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -6.9310 3.2815 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 8.1924 0.8793 -1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -7.1865 2.4884 -2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -9.4544 0.5595 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
60
  1 17 1 0
61
  19 1 1 0
62
  2 7 2 0
 
2
  RDKit 3D
3
 
4
  55 57 0 0 0 0 0 0 0 0999 V2000
5
+ -5.2483 0.0021 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 0.7956 -0.9309 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -8.2210 0.6591 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -7.5053 -0.0909 -1.3278 C 0 0 2 0 0 0 0 0 0 0 0 0
9
+ -6.1428 0.6052 -1.4518 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ 0.2147 0.3845 2.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -0.1771 -0.3222 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.5995 -0.4396 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -2.7006 0.1727 1.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.1521 -0.8352 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 2.5469 -0.1324 1.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.5724 0.4775 2.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 4.8789 -0.6763 1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.4578 0.0926 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 7.6870 -0.7327 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 8.5961 -1.5625 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -5.8003 1.0712 -0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ -7.1733 1.5783 0.4031 N 0 0 0 0 0 4 0 0 0 0 0 0
23
+ -3.8145 -0.2446 0.6706 N 0 0 0 0 0 4 0 0 0 0 0 0
24
+ -3.4202 -0.9771 -0.3746 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -2.0209 -1.0672 -0.3340 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 8.8031 -0.9383 -2.0179 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 9.5722 0.1661 -2.1889 N 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 10.4615 0.2610 -1.3298 N 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -6.2938 1.8027 -2.2265 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -8.2086 0.0472 -2.5517 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.8266 0.0552 2.2113 O 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 6.3621 -0.7116 -0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -5.3333 0.3385 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -5.7733 -0.9545 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 0.5262 -1.4865 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -9.0663 1.2744 -0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -8.5209 -0.0225 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -7.4046 -1.1514 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -5.3854 -0.0162 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -0.4876 0.8775 2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.6536 1.2620 1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -2.8092 -0.2919 2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 2.8741 -1.3136 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 1.8846 1.0299 3.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 5.6637 -0.8035 2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 4.5813 -1.6978 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 4.6517 0.3870 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 5.9301 1.0276 0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 7.6535 -1.1937 1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 8.0615 0.2928 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 8.1266 -2.5303 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 9.5637 -1.7550 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -5.1552 1.9584 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -7.3086 2.4818 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -7.3324 1.7965 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 7.9891 -0.9193 -2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 11.0688 1.0693 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -6.8147 1.5698 -3.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -8.1338 -0.7729 -3.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
60
  1 17 1 0
61
  19 1 1 0
62
  2 7 2 0
6r4k/6r4k_input_conf_6.sdf CHANGED
@@ -2,61 +2,61 @@
2
  RDKit 3D
3
 
4
  55 57 0 0 0 0 0 0 0 0999 V2000
5
- -4.7559 0.7601 1.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 1.1100 -0.3563 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -7.8217 1.6726 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -6.8581 1.3826 -1.4487 C 0 0 2 0 0 0 0 0 0 0 0 0
9
- -5.7339 0.6397 -0.7306 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- -0.2925 -2.3230 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -0.1480 -0.9491 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.2955 -0.1031 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -2.6613 -0.6677 0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 2.2183 -1.1304 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 2.0780 -2.5004 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 0.8198 -3.0870 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 4.3910 -2.8856 -0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 5.1561 -2.8230 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 6.5375 -0.8939 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 7.9958 -0.4473 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -5.5019 1.5091 0.5154 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -6.9019 1.9753 0.8930 N 0 0 0 0 0 4 0 0 0 0 0 0
23
- -3.3300 0.5951 1.2797 N 0 0 0 0 0 4 0 0 0 0 0 0
24
- -2.5022 1.6446 1.2651 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- -1.2265 1.1818 0.9021 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 8.1438 0.9931 0.0716 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 7.6856 1.6615 -1.0033 N 0 0 0 0 0 0 0 0 0 0 0 0
28
- 8.2767 2.7497 -1.0334 N 0 0 0 0 0 0 0 0 0 0 0 0
29
- -4.5325 0.5369 -1.4750 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- -6.3096 2.5956 -1.9658 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- 3.0622 -3.3764 -0.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
32
- 6.4809 -2.3210 0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- 7.9953 3.3145 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -4.7914 1.3242 2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -5.1799 -0.2335 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- 1.2566 0.7117 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -8.4540 2.5507 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -8.4072 0.7938 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -7.2986 0.8082 -2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -6.0586 -0.3702 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- -1.2390 -2.8421 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -2.6969 -1.3250 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -3.1012 -1.1000 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 3.1745 -0.6276 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 0.7128 -4.1593 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 4.4043 -1.9435 -1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 4.9017 -3.6003 -1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 5.2397 -3.8390 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 4.6182 -2.2464 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 5.9929 -0.5379 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 6.0640 -0.4691 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 8.4953 -0.8599 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 8.5400 -0.8260 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -4.9542 2.4240 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -6.8989 3.0040 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -7.3032 1.5863 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 9.0260 1.3838 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -4.6041 1.1283 -2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -6.8580 2.8952 -2.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
60
  1 17 1 0
61
  19 1 1 0
62
  2 7 2 0
@@ -93,7 +93,7 @@
93
  2 32 1 0
94
  3 33 1 0
95
  3 34 1 0
96
- 4 35 1 6
97
  5 36 1 1
98
  6 37 1 0
99
  9 38 1 0
 
2
  RDKit 3D
3
 
4
  55 57 0 0 0 0 0 0 0 0999 V2000
5
+ -5.2624 0.7523 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 0.7226 0.1415 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -7.9052 1.0405 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -8.3652 0.7329 0.1185 C 0 0 2 0 0 0 0 0 0 0 0 0
9
+ -7.5199 -0.4800 0.5315 C 0 0 2 0 0 0 0 0 0 0 0 0
10
+ 0.2175 0.1218 1.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -0.2144 0.2163 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.6430 0.3944 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -2.7132 0.4163 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.0824 -0.0349 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 2.5151 -0.1376 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.5781 -0.0512 1.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 4.7837 -0.5714 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 6.1148 -0.8997 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 7.8466 -0.0926 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 9.1261 0.0828 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -6.1665 -0.2651 -0.1543 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ -6.6530 0.2057 -1.5235 N 0 0 0 0 0 4 0 0 0 0 0 0
23
+ -3.8525 0.5940 0.1604 N 0 0 0 0 0 4 0 0 0 0 0 0
24
+ -3.4902 0.6895 -1.1208 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -2.0980 0.5389 -1.1870 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 10.0346 -1.0606 0.2484 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 10.6399 -1.1862 -0.9620 N 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 11.7270 -0.5943 -0.9161 N 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -8.0812 -1.6614 -0.0546 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -9.7316 0.3594 0.1901 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.8042 -0.3128 1.3384 O 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 7.1042 -1.2248 0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -5.2944 0.5907 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -5.5480 1.7892 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 0.4213 0.2166 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -8.6255 0.7620 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -7.6022 2.0857 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -8.1768 1.5864 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -7.4615 -0.6240 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -0.4558 0.1786 2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.8136 -0.5373 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -2.6405 1.2825 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 2.7787 -0.0855 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 1.9211 -0.1252 2.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 4.4863 -1.4241 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 4.9033 0.3075 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 5.9816 -1.7780 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 6.4431 -0.0865 1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 7.2382 0.8181 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 8.0935 -0.2856 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 8.8863 0.1520 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 9.6599 0.9915 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -5.6501 -1.2170 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -7.0008 -0.6565 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -5.9844 0.6200 -2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 9.5169 -1.9204 0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 11.9148 -0.2531 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -9.0334 -1.6780 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -10.3024 1.1538 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
60
  1 17 1 0
61
  19 1 1 0
62
  2 7 2 0
 
93
  2 32 1 0
94
  3 33 1 0
95
  3 34 1 0
96
+ 4 35 1 1
97
  5 36 1 1
98
  6 37 1 0
99
  9 38 1 0
6r4k/6r4k_input_conf_7.sdf CHANGED
@@ -2,61 +2,61 @@
2
  RDKit 3D
3
 
4
  55 57 0 0 0 0 0 0 0 0999 V2000
5
- -3.9834 1.9936 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 0.4886 -2.2092 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -7.6717 1.6949 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -7.5114 1.8826 0.7188 C 0 0 2 0 0 0 0 0 0 0 0 0
9
- -6.0674 2.3714 0.8060 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- 0.9211 -0.4021 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 0.0916 -1.0073 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.2012 -0.4038 -0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -1.7029 0.8666 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 1.7133 -2.7978 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 2.5492 -2.1843 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 2.1415 -0.9975 1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 4.4356 -3.5635 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 5.9261 -3.5927 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 6.6348 -1.3212 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 7.3001 -0.1711 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -5.3196 1.3990 -0.1218 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -6.3290 1.0945 -1.2255 N 0 0 0 0 0 4 0 0 0 0 0 0
23
- -2.9672 0.9361 -0.7447 N 0 0 0 0 0 4 0 0 0 0 0 0
24
- -3.1256 -0.0649 -1.6143 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- -2.0087 -0.9079 -1.5052 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 7.3623 1.0408 0.6105 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 7.7823 2.2152 0.0653 N 0 0 0 0 0 0 0 0 0 0 0 0
28
- 7.3369 2.3852 -1.0797 N 0 0 0 0 0 0 0 0 0 0 0 0
29
- -5.5023 2.2942 2.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- -7.5903 0.6180 1.3804 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- 3.7648 -2.6504 0.8397 O 0 0 0 0 0 0 0 0 0 0 0 0
32
- 6.6163 -2.4848 -0.2777 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- 7.6878 3.2599 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -3.5837 2.7125 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -4.0797 2.4947 -1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -0.1382 -2.7101 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -7.7723 2.6434 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -8.4494 0.9828 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -8.2296 2.5739 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -5.9881 3.4040 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 0.6703 0.5271 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -1.9127 0.7668 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -1.0876 1.7305 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 1.9875 -3.7371 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.7971 -0.5278 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 4.3237 -3.2512 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 4.0068 -4.5606 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 6.3693 -4.4930 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 6.0944 -3.6195 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 5.6180 -1.0263 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 7.1919 -1.5393 1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 6.7319 0.0230 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 8.3206 -0.4441 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -5.1536 0.4459 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -6.4821 0.0715 -1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -6.1035 1.4101 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 7.8211 0.9137 1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -6.1635 1.9139 2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -8.4933 0.5104 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
60
  1 17 1 0
61
  19 1 1 0
62
  2 7 2 0
@@ -94,7 +94,7 @@
94
  3 33 1 0
95
  3 34 1 0
96
  4 35 1 1
97
- 5 36 1 6
98
  6 37 1 0
99
  9 38 1 0
100
  9 39 1 0
@@ -108,7 +108,7 @@
108
  15 47 1 0
109
  16 48 1 0
110
  16 49 1 0
111
- 17 50 1 1
112
  18 51 1 0
113
  18 52 1 0
114
  22 53 1 0
 
2
  RDKit 3D
3
 
4
  55 57 0 0 0 0 0 0 0 0999 V2000
5
+ -4.7854 1.6063 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 0.7822 -0.5862 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -8.0425 1.0651 -1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -8.2892 0.2813 -0.0046 C 0 0 2 0 0 0 0 0 0 0 0 0
9
+ -7.1293 0.7609 0.8643 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ 0.3235 -0.5098 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -0.0872 -0.2856 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.4237 0.2661 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -2.4043 0.6245 0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.0569 -1.1034 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 2.4706 -1.3215 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.5970 -1.0296 1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 4.7025 -1.9273 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 6.0082 -2.3555 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 7.2629 -0.3082 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 8.6800 -0.7531 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -5.9265 0.6835 -0.0907 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ -6.5182 1.0188 -1.4577 N 0 0 0 0 0 4 0 0 0 0 0 0
23
+ -3.4807 1.0815 -0.0623 N 0 0 0 0 0 4 0 0 0 0 0 0
24
+ -3.1605 1.0198 -1.3558 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -1.8663 0.4868 -1.4529 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 9.5212 0.3350 0.0803 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 9.2211 0.9815 -1.0555 N 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 9.8854 2.0268 -1.0611 N 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -6.8784 -0.0576 1.9929 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -8.1135 -1.1174 -0.2383 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.6772 -1.8215 0.9563 O 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 6.5178 -1.3473 1.5244 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -4.8898 2.6207 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -4.7460 1.6650 1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 0.4919 -0.4267 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -8.4769 0.6110 -2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -8.3103 2.1229 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -9.2679 0.4551 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -7.3007 1.7890 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -0.3007 -0.2981 2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.7470 -0.2425 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -2.0657 1.4582 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 2.7016 -1.3307 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 1.9269 -1.2059 2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 4.4185 -2.6942 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 4.8341 -0.9599 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 6.7581 -2.6346 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 5.8150 -3.2355 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 7.3255 0.5160 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 6.7244 0.0798 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 9.1680 -1.2188 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 8.6644 -1.5048 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -5.5760 -0.3551 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -6.3321 0.2383 -2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -6.1958 1.8819 -1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 10.0093 0.9155 0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 9.7497 2.5598 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -7.4425 -0.8606 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -8.9906 -1.5209 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
60
  1 17 1 0
61
  19 1 1 0
62
  2 7 2 0
 
94
  3 33 1 0
95
  3 34 1 0
96
  4 35 1 1
97
+ 5 36 1 1
98
  6 37 1 0
99
  9 38 1 0
100
  9 39 1 0
 
108
  15 47 1 0
109
  16 48 1 0
110
  16 49 1 0
111
+ 17 50 1 6
112
  18 51 1 0
113
  18 52 1 0
114
  22 53 1 0
6r4k/6r4k_input_conf_8.sdf CHANGED
@@ -2,61 +2,61 @@
2
  RDKit 3D
3
 
4
  55 57 0 0 0 0 0 0 0 0999 V2000
5
- -5.3088 0.2226 1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 0.2872 -0.4362 1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -7.9328 2.1645 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -6.9497 2.0891 -1.5046 C 0 0 2 0 0 0 0 0 0 0 0 0
9
- -6.0143 0.9772 -1.0284 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- 0.1833 -1.9427 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -0.4638 -1.1257 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.9368 -1.0307 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -2.6952 -0.0242 1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 1.6789 -0.5694 1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 2.3268 -1.3647 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 1.5776 -2.0581 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 4.4241 -1.5964 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 5.9010 -1.3201 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 7.4254 0.3547 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 8.2288 0.9299 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -5.7207 1.3885 0.4334 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -7.0057 2.0880 0.8850 N 0 0 0 0 0 4 0 0 0 0 0 0
23
- -4.0345 -0.3815 0.9014 N 0 0 0 0 0 4 0 0 0 0 0 0
24
- -4.0313 -1.4148 0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- -2.6967 -1.7962 -0.1636 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 8.5038 -0.0292 -1.6824 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 9.6121 -0.8150 -1.6864 N 0 0 0 0 0 0 0 0 0 0 0 0
28
- 9.9888 -1.1031 -0.5371 N 0 0 0 0 0 0 0 0 0 0 0 0
29
- -4.7952 0.8877 -1.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- -6.2215 3.3188 -1.5676 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- 3.6820 -1.4401 0.7548 O 0 0 0 0 0 0 0 0 0 0 0 0
32
- 6.0710 0.0609 0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- 10.8301 -1.6964 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -6.0699 -0.5675 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -5.1707 0.5634 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -0.1561 0.1957 2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -8.6030 1.3012 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -8.4759 3.1115 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -7.4243 1.8829 -2.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -6.5243 0.0050 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- -0.3820 -2.5052 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -2.6321 -0.2137 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -2.4714 1.0033 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 2.2777 -0.0495 2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.0553 -2.7163 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 4.0616 -0.8889 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 4.3189 -2.6270 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 6.4898 -1.5558 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 6.2348 -1.9418 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 7.9072 -0.5187 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 7.3626 1.1265 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 9.1777 1.3557 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 7.6561 1.7370 -1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -4.9379 2.1616 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -7.4979 1.7162 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -6.7697 3.0764 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 8.2734 0.2800 -2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -4.9871 0.8434 -2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -6.2750 3.6742 -2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
60
  1 17 1 0
61
  19 1 1 0
62
  2 7 2 0
@@ -94,7 +94,7 @@
94
  3 33 1 0
95
  3 34 1 0
96
  4 35 1 6
97
- 5 36 1 1
98
  6 37 1 0
99
  9 38 1 0
100
  9 39 1 0
@@ -108,7 +108,7 @@
108
  15 47 1 0
109
  16 48 1 0
110
  16 49 1 0
111
- 17 50 1 6
112
  18 51 1 0
113
  18 52 1 0
114
  22 53 1 0
 
2
  RDKit 3D
3
 
4
  55 57 0 0 0 0 0 0 0 0999 V2000
5
+ -5.4068 -0.4738 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 0.1394 -1.4908 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -7.7175 0.3351 -1.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -6.3806 0.7592 -2.5283 C 0 0 2 0 0 0 0 0 0 0 0 0
9
+ -5.3842 0.0929 -1.5833 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ 0.5426 0.7130 1.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -0.3531 -0.2699 1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.8031 0.0153 1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -2.8244 -0.9411 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 1.5210 -1.7238 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 2.4149 -0.7426 1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.9175 0.4744 1.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 4.3499 -2.1220 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.8740 -2.0284 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 6.3494 -0.1587 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 7.2306 0.2550 -1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -5.9533 0.4393 -0.1987 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ -7.4598 0.3600 -0.4025 N 0 0 0 0 0 4 0 0 0 0 0 0
23
+ -4.0063 -0.1188 1.2244 N 0 0 0 0 0 4 0 0 0 0 0 0
24
+ -3.7121 1.0363 1.8289 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -2.3163 1.1063 1.9684 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 8.6413 0.0522 -1.1088 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 9.6141 0.3950 -1.9928 N 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 9.3184 1.4088 -2.6437 N 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -4.0574 0.5778 -1.6942 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -6.1973 2.1716 -2.4217 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.7763 -0.8384 1.3528 O 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 6.4835 -1.5701 -0.0302 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -5.9819 -0.3558 1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -5.4342 -1.5299 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -0.5092 -2.2896 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -8.5425 1.0215 -2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -7.9785 -0.6983 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -6.2515 0.4542 -3.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -5.3705 -0.9922 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 0.1993 1.6733 2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.8826 -1.8581 1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -2.7297 -1.1097 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 1.8723 -2.6798 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.6124 1.2433 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 3.9852 -2.8413 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 4.0768 -2.4407 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 6.1874 -1.3983 2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 6.2701 -3.0354 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 6.6483 0.3843 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 5.3071 0.0735 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 7.0560 1.3129 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 7.0003 -0.3562 -2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -5.7510 1.4894 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -7.9495 -0.4255 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -7.9011 1.2223 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 8.8447 -0.8536 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 10.0764 1.6679 -3.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -4.0735 1.3938 -2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -6.5214 2.5983 -3.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
60
  1 17 1 0
61
  19 1 1 0
62
  2 7 2 0
 
94
  3 33 1 0
95
  3 34 1 0
96
  4 35 1 6
97
+ 5 36 1 6
98
  6 37 1 0
99
  9 38 1 0
100
  9 39 1 0
 
108
  15 47 1 0
109
  16 48 1 0
110
  16 49 1 0
111
+ 17 50 1 1
112
  18 51 1 0
113
  18 52 1 0
114
  22 53 1 0
6r4k/6r4k_input_conf_9.sdf CHANGED
@@ -2,61 +2,61 @@
2
  RDKit 3D
3
 
4
  55 57 0 0 0 0 0 0 0 0999 V2000
5
- -5.3233 -0.6303 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 0.4709 -0.4654 1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -8.3824 0.9479 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -8.1590 1.8416 -0.4890 C 0 0 2 0 0 0 0 0 0 0 0 0
9
- -7.1529 1.0062 -1.2774 C 0 0 2 0 0 0 0 0 0 0 0 0
10
- 0.2598 -0.1413 -0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -0.3345 -0.3608 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.8010 -0.4798 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -2.7199 -0.4470 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 1.8632 -0.3549 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 2.4573 -0.1384 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 1.6500 -0.0268 -1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 4.6920 -0.3482 0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 6.1263 -0.2786 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 7.6876 -1.3782 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 8.6590 -2.0802 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -6.1236 0.6261 -0.1920 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -6.9623 0.4838 1.0781 N 0 0 0 0 0 4 0 0 0 0 0 0
23
- -3.9755 -0.5864 0.0108 N 0 0 0 0 0 4 0 0 0 0 0 0
24
- -3.7973 -0.7009 1.3287 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- -2.4194 -0.6163 1.5826 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 10.0237 -2.1225 -0.5614 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 10.8077 -1.0241 -0.6820 N 0 0 0 0 0 0 0 0 0 0 0 0
28
- 10.4382 -0.0917 0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0
29
- -6.5078 1.7244 -2.3140 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- -7.5393 3.0480 -0.0431 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- 3.7930 -0.0013 -0.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
32
- 6.3535 -1.3713 -0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0
33
- 11.0837 0.7046 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -5.1852 -0.6928 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -5.8115 -1.5517 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- 0.0396 -0.6343 2.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -8.9577 0.0464 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -8.7741 1.4693 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -9.0757 2.0784 -1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -7.6266 0.1139 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- -0.3065 -0.0504 -1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -2.7134 0.5148 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -2.5923 -1.3098 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 2.4558 -0.4363 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.1228 0.1446 -1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 4.5803 0.3720 1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 4.4809 -1.3657 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 6.8232 -0.3451 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 6.2837 0.6642 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 7.6571 -1.9293 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 8.0088 -0.3583 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 8.6518 -1.6340 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 8.3371 -3.1185 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -5.4455 1.4732 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -6.9948 -0.4328 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -6.6316 1.1725 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 10.2629 -2.8410 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -7.1677 1.9746 -2.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -7.6156 3.7214 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
60
  1 17 1 0
61
  19 1 1 0
62
  2 7 2 0
@@ -94,7 +94,7 @@
94
  3 33 1 0
95
  3 34 1 0
96
  4 35 1 6
97
- 5 36 1 6
98
  6 37 1 0
99
  9 38 1 0
100
  9 39 1 0
@@ -108,7 +108,7 @@
108
  15 47 1 0
109
  16 48 1 0
110
  16 49 1 0
111
- 17 50 1 1
112
  18 51 1 0
113
  18 52 1 0
114
  22 53 1 0
 
2
  RDKit 3D
3
 
4
  55 57 0 0 0 0 0 0 0 0999 V2000
5
+ -4.4773 -0.2188 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 1.2126 -0.0297 2.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -6.3891 2.2256 -1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -6.0646 1.2119 -2.7028 C 0 0 2 0 0 0 0 0 0 0 0 0
9
+ -5.6275 0.0113 -1.8689 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ 0.7528 -1.9872 1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 0.3340 -0.7703 1.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.0248 -0.2504 1.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -2.0457 -1.0379 0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.5074 -0.4998 2.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 2.9302 -1.7008 2.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 2.0462 -2.4454 1.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 5.2869 -1.4297 2.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.6127 -0.4799 1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 6.1060 -0.4395 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 5.1558 0.7059 -1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -4.6516 0.6526 -0.8612 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ -5.2376 2.0396 -0.6110 N 0 0 0 0 0 4 0 0 0 0 0 0
23
+ -3.1258 -0.0505 0.9549 N 0 0 0 0 0 4 0 0 0 0 0 0
24
+ -2.7879 1.0525 1.6257 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -1.4533 0.9107 2.0402 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 5.4135 1.2833 -2.3696 N 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 4.9408 0.5843 -3.4252 N 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 5.2810 1.1263 -4.4846 N 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -4.9474 -0.9825 -2.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -4.9571 1.7090 -3.4529 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 4.1540 -2.2716 2.5643 O 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 5.6565 -1.2053 0.4212 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -4.5821 -1.2831 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -5.2030 0.0321 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 0.9103 0.9144 3.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -6.3677 3.2667 -1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -7.3094 1.9878 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -6.9024 1.0100 -3.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -6.4841 -0.4469 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 0.1236 -2.6092 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.3506 -1.9465 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -1.7701 -1.1922 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 3.1582 0.0816 3.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.3861 -3.3892 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 6.1330 -2.1141 2.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 5.1756 -0.8912 3.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 4.8444 0.2959 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 6.5799 0.0016 1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 6.1844 -1.1381 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 7.1180 -0.0626 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 4.1128 0.3749 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 5.2571 1.5210 -0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -3.6796 0.8235 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -4.5382 2.7534 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -5.5554 2.2800 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 6.3428 1.6644 -2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 5.7153 2.0466 -4.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -5.5467 -1.3568 -3.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -4.8459 1.1486 -4.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
60
  1 17 1 0
61
  19 1 1 0
62
  2 7 2 0
 
94
  3 33 1 0
95
  3 34 1 0
96
  4 35 1 6
97
+ 5 36 1 1
98
  6 37 1 0
99
  9 38 1 0
100
  9 39 1 0
 
108
  15 47 1 0
109
  16 48 1 0
110
  16 49 1 0
111
+ 17 50 1 6
112
  18 51 1 0
113
  18 52 1 0
114
  22 53 1 0
6r7d/6r7d_input_conf_0.sdf CHANGED
@@ -2,59 +2,59 @@
2
  RDKit 3D
3
 
4
  53 57 0 0 0 0 0 0 0 0999 V2000
5
- -5.0957 0.8178 -1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -5.9496 1.5382 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -5.5274 1.9137 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -2.0908 0.4555 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -1.6983 0.9068 1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -2.5615 1.6596 2.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -3.8315 1.9774 2.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 0.1436 -0.0244 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 1.1732 -0.9443 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 2.7574 0.6509 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 4.1892 1.0239 -1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 6.0387 0.0872 0.2056 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 6.2112 -1.1540 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 0.1819 3.6070 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -1.7558 -3.7680 1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -2.2742 -2.5509 2.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -4.2501 1.5665 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -3.3766 0.8075 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -3.8253 0.4620 -1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -1.1928 -0.3718 -0.2551 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- 2.4592 -0.6510 -0.9958 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 5.2194 -0.0239 -1.0774 C 0 0 2 0 0 0 0 0 0 0 0 0
27
- 6.6968 0.2651 -1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 7.3720 -1.6640 1.0279 O 0 0 0 0 0 1 0 0 0 0 0 0
29
- 5.1733 -1.6253 1.5336 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- 4.5193 2.1474 -1.7146 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- 1.8621 1.6489 -1.0505 N 0 0 0 0 0 0 0 0 0 0 0 0
32
- 0.5865 1.2890 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -0.3656 2.2957 -0.8048 O 0 0 0 0 0 0 0 0 0 0 0 0
34
- -1.5737 -1.7980 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -1.2269 -2.4023 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -5.4079 0.5381 -2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -6.9378 1.8208 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -6.2041 2.4917 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.7146 0.6504 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -2.2433 1.9930 3.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.4921 2.5646 2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- 1.0200 -2.0111 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 5.9217 0.9931 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 0.6985 3.7722 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- -0.6488 4.3172 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 0.8454 3.8077 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -1.0959 -4.4328 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -2.4223 -4.2737 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -1.9634 -2.3856 3.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -3.2855 -2.2226 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -3.1648 -0.0784 -1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 4.9292 -1.0287 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 7.0212 1.2624 -1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 7.3604 -0.5242 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -2.6483 -1.9220 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -1.0981 -2.3787 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -0.2157 -2.1736 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
58
  1 2 2 0
59
  19 1 1 0
60
  3 2 1 0
 
2
  RDKit 3D
3
 
4
  53 57 0 0 0 0 0 0 0 0999 V2000
5
+ -2.5513 -2.8880 1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -3.2347 -3.8744 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -3.6367 -3.6401 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.3703 -0.1721 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -2.8060 0.0090 -2.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.5052 -0.9931 -3.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.7761 -2.1972 -2.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -0.2006 0.8128 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 0.5712 0.0316 -1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.5370 0.6821 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 4.0347 0.6415 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 6.1649 -0.7239 -0.8467 C 0 0 2 0 0 0 0 0 0 0 0 0
17
+ 6.5414 -2.1282 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 0.7672 2.7876 2.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -3.6024 2.0605 1.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -3.9489 3.3722 1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -3.3563 -2.4188 -1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -2.6486 -1.4050 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -2.2654 -1.6697 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -1.6159 0.8404 -0.4607 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.9216 -0.0476 -1.2303 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 4.7451 -0.2890 -1.1698 C 0 0 2 0 0 0 0 0 0 0 0 0
27
+ 5.9023 0.2130 -1.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 6.0313 -3.0691 -0.4808 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 7.5277 -2.2887 -1.9641 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 4.6836 1.3538 0.5238 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.9204 1.4529 0.6237 N 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 0.5726 1.4852 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -0.0926 2.1848 1.5558 O 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -2.2292 2.1889 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -3.5475 2.1941 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -2.2408 -3.0595 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -3.4595 -4.8243 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -4.1764 -4.4239 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.5797 0.9241 -2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.8317 -0.8397 -4.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -4.3210 -2.9686 -3.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 0.1083 -0.5804 -2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 6.6225 -0.2918 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 1.3458 2.0323 3.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 1.4240 3.5313 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 0.1368 3.3090 3.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -4.4056 1.4658 2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -2.6704 1.9893 2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -4.9908 3.6727 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -3.2527 4.1933 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -1.7412 -0.9106 1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 4.1172 -1.0432 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 6.0072 -0.1678 -3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 6.2150 1.2452 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 7.6725 -3.2569 -1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -2.3885 2.5297 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -1.5798 2.9550 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
58
  1 2 2 0
59
  19 1 1 0
60
  3 2 1 0
6r7d/6r7d_input_conf_1.sdf CHANGED
@@ -2,59 +2,59 @@
2
  RDKit 3D
3
 
4
  53 57 0 0 0 0 0 0 0 0999 V2000
5
- -1.6988 2.3955 2.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -2.7776 3.2676 2.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -3.7558 3.1293 1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -2.5224 0.1985 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -3.5344 0.1273 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -4.5973 1.0224 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -4.6635 2.0085 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -0.1627 -0.3851 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 0.0133 0.4884 -1.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 2.2863 0.4543 -1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 3.6280 0.9000 -2.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 5.4791 1.2924 -0.3184 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 5.9307 0.6419 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 2.2727 -1.4930 1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -3.3967 -3.4086 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -3.1441 -4.0240 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -3.6692 2.1185 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.5760 1.2136 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -1.6009 1.3837 1.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -1.4702 -0.7641 -0.2872 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1.1961 0.9226 -2.2422 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 4.8307 0.4041 -1.3743 C 0 0 2 0 0 0 0 0 0 0 0 0
27
- 6.1940 1.0007 -1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 7.1770 0.6288 1.1655 O 0 0 0 0 0 1 0 0 0 0 0 0
29
- 5.0350 0.1399 1.6715 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- 3.7558 1.6329 -3.0878 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.2640 -0.3987 -0.5810 N 0 0 0 0 0 0 0 0 0 0 0 0
32
- 1.0550 -0.7680 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.0475 -1.5587 1.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
34
- -1.6180 -1.8955 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -2.9893 -2.5331 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -0.9236 2.4996 3.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -2.8542 4.0589 3.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -4.5901 3.8272 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -3.4830 -0.6408 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -5.3705 0.9533 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- -5.5013 2.7024 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -0.8458 0.8806 -2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 5.0862 2.2976 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 3.0983 -1.9462 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.4932 -0.4616 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 2.1348 -2.0752 2.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -4.4209 -3.3379 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -2.6715 -3.5848 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -2.2539 -4.6313 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -3.9992 -4.3759 1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -0.7355 0.7274 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 4.8133 -0.6624 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 6.2912 1.8141 -2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 7.0559 0.3437 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -1.4153 -1.5811 1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -0.9040 -2.6849 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -3.7441 -1.9084 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
58
  1 2 2 0
59
  19 1 1 0
60
  3 2 1 0
@@ -106,7 +106,7 @@
106
  16 45 1 0
107
  16 46 1 0
108
  19 47 1 0
109
- 22 48 1 1
110
  23 49 1 0
111
  23 50 1 0
112
  30 51 1 0
 
2
  RDKit 3D
3
 
4
  53 57 0 0 0 0 0 0 0 0999 V2000
5
+ -4.5667 -0.1662 -2.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -5.4519 -1.2377 -2.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -5.2834 -2.2692 -1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.2721 -1.1406 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -2.1264 -2.2151 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.0166 -3.2833 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -4.0629 -3.2929 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 0.0073 -0.1867 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 0.3588 -1.0953 -1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.5821 -0.6037 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 3.9804 -0.9089 -1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 5.5577 0.6114 -0.1246 C 0 0 2 0 0 0 0 0 0 0 0 0
17
+ 7.0030 0.6134 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 2.1244 2.0897 1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -3.2011 2.8682 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -2.5663 3.3999 1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -4.2307 -2.2414 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -3.3281 -1.1484 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -3.5161 -0.1247 -1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -1.3447 -0.0499 0.1821 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.6062 -1.3316 -1.6541 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 5.0837 0.0973 -1.4698 C 0 0 2 0 0 0 0 0 0 0 0 0
27
+ 4.9679 1.5601 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 7.8693 1.0298 -0.5776 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 7.2920 0.0905 1.3783 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 4.2652 -2.0196 -1.9804 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.3980 0.3159 -0.1362 N 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 1.1240 0.5017 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 0.9432 1.4182 1.3071 O 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.7842 0.9154 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -1.8782 2.3089 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -4.6872 0.6372 -3.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -6.2699 -1.2762 -3.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -5.9824 -3.1034 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -1.3142 -2.2140 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -2.8966 -4.1091 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -4.7483 -4.1382 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -0.4003 -1.6969 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 4.9374 0.3869 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.5501 2.6927 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 2.8608 1.3844 2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 1.8459 2.7708 2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -3.1968 3.4997 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -4.0927 2.2592 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -3.0286 3.1477 2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -2.1358 4.3951 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -2.8297 0.7188 -1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 5.8605 -0.1309 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 5.6427 2.2414 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 4.0015 2.0018 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 8.2706 0.1324 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -2.7782 0.6497 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -1.1392 0.8844 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
58
  1 2 2 0
59
  19 1 1 0
60
  3 2 1 0
 
106
  16 45 1 0
107
  16 46 1 0
108
  19 47 1 0
109
+ 22 48 1 6
110
  23 49 1 0
111
  23 50 1 0
112
  30 51 1 0
6r7d/6r7d_input_conf_2.sdf CHANGED
@@ -2,59 +2,59 @@
2
  RDKit 3D
3
 
4
  53 57 0 0 0 0 0 0 0 0999 V2000
5
- -4.0575 1.5167 -2.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -4.7536 2.6428 -1.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -4.5460 3.1459 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -2.0411 0.7468 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -1.8534 1.3068 1.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -2.5419 2.4528 2.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -3.4357 3.0531 1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 0.0466 -0.5727 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 0.8949 0.5210 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 2.7908 -0.6511 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 4.2803 -0.7238 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 5.1378 1.4927 -1.2952 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 5.0975 2.9519 -1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 0.8607 -3.8946 -1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -2.8362 -3.3884 2.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -1.3881 -3.6381 2.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -3.6467 2.5255 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.9422 1.3654 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -3.1618 0.8885 -1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -1.3480 -0.4551 0.3676 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- 2.2415 0.5139 0.2547 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 5.0501 0.5452 -0.1072 C 0 0 2 0 0 0 0 0 0 0 0 0
27
- 6.3560 0.7186 -0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 5.2582 3.3923 0.1136 O 0 0 0 0 0 1 0 0 0 0 0 0
29
- 4.9089 3.6774 -2.0957 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- 4.8683 -1.7891 -0.4077 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.1022 -1.7771 -0.3438 N 0 0 0 0 0 0 0 0 0 0 0 0
32
- 0.7582 -1.7053 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 0.0500 -2.8319 -0.5912 O 0 0 0 0 0 0 0 0 0 0 0 0
34
- -2.2030 -1.6384 0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -1.9586 -2.2495 1.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -4.1973 1.1310 -3.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -5.4475 3.1388 -2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -5.0878 4.0383 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -1.1597 0.8481 2.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -2.3778 2.8812 3.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- -3.9618 3.9504 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- 0.5075 1.5060 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 4.6806 1.1525 -2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 1.5338 -4.2747 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 1.4146 -3.5933 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 0.1927 -4.7123 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -3.5730 -3.7928 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -3.1447 -3.3935 3.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -1.1554 -4.2248 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -0.7106 -3.8065 2.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -2.6135 0.0208 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 5.0077 0.9900 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 7.1483 1.2704 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 6.7031 -0.0827 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -2.1167 -2.3738 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -3.2649 -1.3532 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -1.7058 -1.5097 2.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
58
  1 2 2 0
59
  19 1 1 0
60
  3 2 1 0
 
2
  RDKit 3D
3
 
4
  53 57 0 0 0 0 0 0 0 0999 V2000
5
+ -3.7934 -2.3911 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -4.7939 -3.0775 0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -5.0402 -2.7959 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.5219 -0.1276 -1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -2.7861 0.0877 -2.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.7867 -0.6255 -3.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -4.5358 -1.5697 -2.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -0.1163 0.3354 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 0.8790 1.2313 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.5852 -0.2273 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 4.0476 -0.5560 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 6.4793 0.3620 -0.3092 C 0 0 2 0 0 0 0 0 0 0 0 0
17
+ 7.2423 1.5579 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 0.1992 -3.1294 -1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.9058 2.3060 2.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -1.4581 2.0035 2.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -4.2890 -1.8250 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -3.2709 -1.1076 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -3.0433 -1.4202 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -1.5021 0.6463 -0.4226 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.2124 0.9964 -0.0840 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 4.9994 0.4964 0.0026 C 0 0 2 0 0 0 0 0 0 0 0 0
27
+ 5.9832 0.1773 1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 6.8890 2.3586 -1.5423 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 8.4039 1.6789 -0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 4.4762 -1.6549 -0.8130 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.7488 -1.1938 -0.8913 N 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 0.4282 -0.8999 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -0.4305 -1.9069 -1.2648 O 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.8988 2.0749 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -1.8670 2.7009 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -3.5861 -2.6126 2.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -5.3771 -3.8380 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -5.8229 -3.3511 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.2018 0.8111 -3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.9797 -0.4515 -4.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -5.3115 -2.1201 -2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 0.6396 2.2309 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 6.7922 -0.5332 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 0.8299 -3.0007 -2.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -0.5873 -3.8474 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 0.7694 -3.5472 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -3.5663 1.4760 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -3.3715 3.0932 2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -0.9421 2.5909 3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.1485 0.9660 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -2.2534 -0.9119 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 4.6076 1.5097 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 5.9984 -0.8286 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 6.1981 0.9536 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 8.8007 2.4930 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -1.2673 2.6592 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -2.9233 2.2261 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
58
  1 2 2 0
59
  19 1 1 0
60
  3 2 1 0
6r7d/6r7d_input_conf_3.sdf CHANGED
@@ -2,59 +2,59 @@
2
  RDKit 3D
3
 
4
  53 57 0 0 0 0 0 0 0 0999 V2000
5
- -3.7968 2.7780 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -4.6794 3.1414 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -4.6709 2.4459 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -2.0017 -0.1002 -0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -2.0243 -0.7631 -1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -2.9053 -0.3678 -2.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -3.7811 0.6914 -2.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 0.2773 -0.1877 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 0.9135 0.4845 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 2.9553 0.4494 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 4.4307 0.6884 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 4.8189 0.2274 -2.0186 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 5.1700 0.9327 -3.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1.5074 -0.9595 3.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -3.0191 -2.7332 3.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -3.8777 -1.7817 2.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -3.7829 1.3777 -1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.8834 0.9926 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.9104 1.7201 0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -1.0956 -0.5245 0.5703 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- 2.2276 0.8003 -0.4653 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 5.1674 0.8776 -0.6886 C 0 0 2 0 0 0 0 0 0 0 0 0
27
- 5.9629 -0.3117 -1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 4.7233 2.1150 -3.4098 O 0 0 0 0 0 1 0 0 0 0 0 0
29
- 5.8762 0.2993 -4.1096 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- 5.0741 0.7080 1.6411 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.4552 -0.1171 1.7133 N 0 0 0 0 0 0 0 0 0 0 0 0
32
- 1.1386 -0.4097 1.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 0.6049 -0.9499 2.8517 O 0 0 0 0 0 0 0 0 0 0 0 0
34
- -1.5044 -1.8122 1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -2.3823 -1.5690 2.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -3.7895 3.3161 2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -5.3673 3.9682 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -5.3642 2.7504 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -1.3338 -1.5824 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -2.9037 -0.8809 -3.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.4634 0.9853 -3.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- 0.3743 0.7941 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 3.9335 -0.3952 -2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 2.3439 -1.6425 3.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 1.8684 0.0497 4.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 0.9618 -1.3323 4.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -2.8783 -3.7322 2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -3.0652 -2.6803 4.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -4.3074 -2.1333 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -4.5039 -1.0817 2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -2.2212 1.4641 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 5.6686 1.8423 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 6.9731 -0.1444 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 5.8093 -1.2865 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -2.0401 -2.4345 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -0.6447 -2.4263 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -2.0149 -0.7571 2.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
58
  1 2 2 0
59
  19 1 1 0
60
  3 2 1 0
@@ -97,7 +97,7 @@
97
  6 36 1 0
98
  7 37 1 0
99
  9 38 1 0
100
- 12 39 1 1
101
  14 40 1 0
102
  14 41 1 0
103
  14 42 1 0
@@ -106,7 +106,7 @@
106
  16 45 1 0
107
  16 46 1 0
108
  19 47 1 0
109
- 22 48 1 6
110
  23 49 1 0
111
  23 50 1 0
112
  30 51 1 0
 
2
  RDKit 3D
3
 
4
  53 57 0 0 0 0 0 0 0 0999 V2000
5
+ -3.8921 0.0247 -3.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -4.9632 -0.8591 -3.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -5.1675 -1.7184 -2.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.3639 -0.7939 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -2.5940 -1.7033 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.6625 -2.5915 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -4.5147 -2.5864 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 0.0872 -0.2552 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 0.4552 -1.5177 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.6825 -1.1619 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 4.1015 -1.6345 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 5.8441 0.1802 -1.0278 C 0 0 2 0 0 0 0 0 0 0 0 0
17
+ 6.0818 1.6065 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 2.2184 2.4755 1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.4577 2.6444 2.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -3.0438 1.2626 2.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -4.3070 -1.7028 -1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -3.2191 -0.7954 -1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -3.0300 0.0539 -2.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -1.2685 0.1186 -0.1041 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.7142 -2.0006 -0.7313 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 5.1545 -0.6818 0.0149 C 0 0 2 0 0 0 0 0 0 0 0 0
27
+ 6.6150 -0.8928 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 6.0577 2.1133 0.3639 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 6.3443 2.3246 -1.8520 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 4.4207 -2.7291 -0.8954 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.4900 0.0858 0.1050 N 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 1.2075 0.5093 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 1.0225 1.7972 0.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.7216 1.4365 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -1.7580 1.4968 1.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -3.7214 0.6893 -4.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -5.6366 -0.8872 -4.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -6.0071 -2.4097 -2.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -1.9409 -1.7049 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.8342 -3.2848 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -5.3463 -3.2881 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -0.2972 -2.2262 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 5.6238 -0.0320 -2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.7306 1.9550 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 1.9363 3.4679 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 2.8823 2.6130 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -2.0046 3.0488 3.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -2.9735 3.3810 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -3.9495 1.0638 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -2.9848 0.7292 3.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -2.1915 0.7465 -2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 4.9514 -0.2341 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 6.8976 -1.7801 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 7.3413 -0.5937 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 6.4997 3.2314 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -1.1050 2.2430 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -2.7238 1.6660 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
58
  1 2 2 0
59
  19 1 1 0
60
  3 2 1 0
 
97
  6 36 1 0
98
  7 37 1 0
99
  9 38 1 0
100
+ 12 39 1 6
101
  14 40 1 0
102
  14 41 1 0
103
  14 42 1 0
 
106
  16 45 1 0
107
  16 46 1 0
108
  19 47 1 0
109
+ 22 48 1 1
110
  23 49 1 0
111
  23 50 1 0
112
  30 51 1 0
6r7d/6r7d_input_conf_4.sdf CHANGED
@@ -2,59 +2,59 @@
2
  RDKit 3D
3
 
4
  53 57 0 0 0 0 0 0 0 0999 V2000
5
- -4.4079 1.5157 -2.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -5.4029 2.3182 -1.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -5.4110 2.5819 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -2.4283 0.6747 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -2.4628 0.9911 2.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -3.4623 1.8094 2.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -4.4387 2.3277 1.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -0.0743 0.2252 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 0.3007 1.5623 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 2.4555 1.2267 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 3.8375 1.7472 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 5.8450 0.1999 -0.1583 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 6.1425 -1.2404 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 2.0308 -2.6352 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -0.4633 -2.5032 2.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -1.2249 -3.6487 1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -4.4268 2.0435 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -3.4125 1.2130 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -3.4242 0.9719 -1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -1.3941 -0.1847 0.2789 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1.5269 2.0919 -0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 4.8651 0.7609 -1.1822 C 0 0 2 0 0 0 0 0 0 0 0 0
27
- 6.3265 1.1237 -1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 5.1733 -2.0431 -0.0423 O 0 0 0 0 0 1 0 0 0 0 0 0
29
- 7.3403 -1.5848 -0.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- 4.1319 2.9315 -0.5857 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.2290 -0.0667 -0.7208 N 0 0 0 0 0 0 0 0 0 0 0 0
32
- 0.9968 -0.5460 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 0.8105 -1.8873 -0.7156 O 0 0 0 0 0 0 0 0 0 0 0 0
34
- -1.8324 -1.5927 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -1.7574 -2.2414 1.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -4.3873 1.3143 -3.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -6.1688 2.7463 -2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -6.1932 3.2212 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -1.7018 0.5883 2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -3.4786 2.0426 3.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- -5.2109 2.9666 2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -0.4190 2.3070 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 5.8159 0.6271 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 2.6587 -2.3760 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.5633 -2.5073 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 1.7660 -3.6924 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 0.4800 -2.2247 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -0.4649 -2.4040 3.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -1.7376 -4.3274 2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -0.7875 -4.1297 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -2.6479 0.3572 -1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 4.5147 0.0674 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 6.6329 2.1235 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 6.9239 0.6829 -2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -1.3333 -2.1837 -0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -2.8840 -1.6468 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -2.6195 -1.9811 2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
58
  1 2 2 0
59
  19 1 1 0
60
  3 2 1 0
 
2
  RDKit 3D
3
 
4
  53 57 0 0 0 0 0 0 0 0999 V2000
5
+ -3.6081 -3.4564 1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -4.6738 -3.9280 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -5.0353 -3.2702 -0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.5643 -0.4748 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -2.9523 0.1388 -2.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -4.0153 -0.3628 -2.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -4.7043 -1.4869 -2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -0.1191 -0.0581 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 0.2522 -0.7768 -1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.4856 -0.4168 -1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 3.8887 -0.6250 -1.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 5.4120 0.5850 0.0072 C 0 0 2 0 0 0 0 0 0 0 0 0
17
+ 6.8428 0.5550 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 2.0183 1.4198 2.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -1.0747 3.3794 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -1.9670 3.6515 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -4.3381 -2.1307 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -3.2550 -1.6320 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -2.9071 -2.3236 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -1.4737 0.0790 -0.0541 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.5112 -0.9690 -1.9994 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 4.9978 0.3248 -1.4263 C 0 0 2 0 0 0 0 0 0 0 0 0
27
+ 4.8557 1.7044 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 7.7454 0.9917 -0.3299 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 7.0734 -0.0069 1.5655 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 4.1693 -1.5901 -2.4512 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.2909 0.2639 -0.1288 N 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 1.0058 0.4082 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 0.8225 1.0411 1.4932 O 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.9598 1.0516 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -2.1899 2.4191 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -3.3163 -3.9700 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -5.2213 -4.8106 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -5.8689 -3.6599 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.4198 1.0173 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -4.3073 0.1206 -3.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -5.5331 -1.8646 -2.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -0.4934 -1.2569 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 4.7616 0.2053 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 1.7344 1.8800 3.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 2.6412 0.5477 2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 2.5758 2.1636 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -0.0457 3.1113 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -1.1950 3.9980 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -2.6851 4.4602 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.5379 3.5409 2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -2.0702 -1.9820 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 5.8072 0.2307 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 3.8791 2.1021 -0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 5.5435 2.4675 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 8.0484 0.0303 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -1.3293 1.0899 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -2.9256 0.7158 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
58
  1 2 2 0
59
  19 1 1 0
60
  3 2 1 0
6r7d/6r7d_input_conf_5.sdf CHANGED
@@ -2,59 +2,59 @@
2
  RDKit 3D
3
 
4
  53 57 0 0 0 0 0 0 0 0999 V2000
5
- -3.9136 0.4323 -2.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -4.7685 1.5270 -2.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -4.7689 2.4141 -1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -2.2029 0.9100 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -2.2115 1.8491 1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -3.0601 2.9500 1.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -3.9109 3.1275 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 0.0671 -0.1046 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 0.6469 0.8473 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 2.7816 0.2660 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 4.2614 0.4582 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 5.8037 0.5686 -1.6251 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 5.6035 0.7203 -3.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1.6794 -2.5707 3.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -2.7500 -3.7965 1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -3.0078 -3.1122 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -3.9183 2.2158 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -3.0537 1.0936 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -3.0656 0.2205 -1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -1.3372 -0.2264 0.9406 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1.9692 1.0690 -0.1116 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 4.7652 1.2261 -0.7224 C 0 0 2 0 0 0 0 0 0 0 0 0
27
- 6.1722 1.7641 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 4.5492 0.2055 -3.5610 O 0 0 0 0 0 1 0 0 0 0 0 0
29
- 6.4895 1.3488 -3.7318 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- 5.0443 -0.0076 1.2829 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.3675 -0.6743 1.4547 N 0 0 0 0 0 0 0 0 0 0 0 0
32
- 1.0329 -0.8456 1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 0.6188 -1.7966 2.4911 O 0 0 0 0 0 0 0 0 0 0 0 0
34
- -2.0023 -1.3119 1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -1.8930 -2.6253 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -3.8928 -0.2536 -3.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -5.4250 1.6993 -3.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -5.4352 3.2733 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -1.5515 1.7150 2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -3.0572 3.6703 2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.5653 3.9963 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- 0.0265 1.4915 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 6.2084 -0.3832 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 2.2363 -3.1020 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.3444 -1.9515 3.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 1.2311 -3.3225 3.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -3.4726 -3.6562 2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -2.2992 -4.7824 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -2.7272 -3.6282 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -3.9036 -2.5093 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -2.3895 -0.6323 -1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 4.0183 1.8302 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 6.3456 2.7032 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 6.8311 1.5899 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -1.6228 -1.3907 2.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -3.0734 -1.0960 1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -0.8783 -2.8530 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
58
  1 2 2 0
59
  19 1 1 0
60
  3 2 1 0
@@ -97,7 +97,7 @@
97
  6 36 1 0
98
  7 37 1 0
99
  9 38 1 0
100
- 12 39 1 6
101
  14 40 1 0
102
  14 41 1 0
103
  14 42 1 0
 
2
  RDKit 3D
3
 
4
  53 57 0 0 0 0 0 0 0 0999 V2000
5
+ -4.1384 -2.9437 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -5.0725 -3.2897 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -5.0806 -2.6241 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.2720 -0.1963 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -2.3093 0.4317 -2.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.2536 0.0606 -3.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -4.1706 -0.9472 -2.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 0.0771 -0.1096 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 0.4406 -1.4358 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.6586 -0.9486 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 4.0599 -1.4437 -0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 5.4750 0.7380 -0.4017 C 0 0 2 0 0 0 0 0 0 0 0 0
17
+ 6.8372 1.1001 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 2.1043 2.9257 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -3.1185 2.4522 2.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -3.0629 0.9617 2.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -4.1555 -1.6030 -1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -3.1991 -1.2357 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -3.2139 -1.9303 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -1.2836 0.2059 0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.6949 -1.8823 -0.6130 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 5.2147 -0.5403 -1.1686 C 0 0 2 0 0 0 0 0 0 0 0 0
27
+ 5.1150 0.7856 -1.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 7.2854 2.2321 -0.0261 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 7.5400 0.0668 0.5199 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 4.3042 -2.6480 -0.8186 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.4506 0.3675 -0.4785 N 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 1.1716 0.7553 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 0.9342 2.1157 -0.1748 O 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.5842 1.5309 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -2.9148 1.5539 1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -4.1247 -3.4596 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -5.7940 -4.0785 0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -5.8186 -2.9128 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -1.5945 1.2147 -2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.2742 0.5532 -4.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -4.9002 -1.2239 -3.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -0.3080 -2.2251 -0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 4.7225 1.0833 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 1.7874 3.9649 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 2.6413 2.8602 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 2.7560 2.6685 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -4.0812 2.9394 2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -2.2834 3.0382 2.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -2.1869 0.5369 3.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -3.9860 0.4386 2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -2.4924 -1.6785 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 6.0981 -1.1224 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 5.8972 1.0382 -2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 4.1473 1.1758 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 8.4028 0.4562 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -0.8223 1.7776 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -1.5790 2.3212 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
58
  1 2 2 0
59
  19 1 1 0
60
  3 2 1 0
 
97
  6 36 1 0
98
  7 37 1 0
99
  9 38 1 0
100
+ 12 39 1 1
101
  14 40 1 0
102
  14 41 1 0
103
  14 42 1 0
6r7d/6r7d_input_conf_6.sdf CHANGED
@@ -2,59 +2,59 @@
2
  RDKit 3D
3
 
4
  53 57 0 0 0 0 0 0 0 0999 V2000
5
- -3.1314 2.6957 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -4.1408 2.2284 -1.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -4.4660 0.8730 -1.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -2.0785 -0.5182 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -2.4537 -1.8736 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -3.4705 -2.3087 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -4.1327 -1.3938 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 0.2673 0.2627 1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 1.1070 0.9774 1.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 2.8238 1.0643 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 4.2171 1.4864 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 5.5921 -0.2385 -1.2292 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 5.2778 -1.1781 -2.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1.0484 -1.3640 -1.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -2.9570 1.0776 4.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -3.6428 1.1560 3.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -3.7864 -0.0343 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.7489 0.4239 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.4480 1.8059 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -1.0375 -0.1284 1.5049 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- 2.3658 1.3864 1.7197 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 4.7491 1.0311 -1.1750 C 0 0 2 0 0 0 0 0 0 0 0 0
27
- 6.2176 1.1095 -1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 4.4058 -2.0668 -2.0648 O 0 0 0 0 0 1 0 0 0 0 0 0
29
- 5.8811 -1.0417 -3.4303 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- 4.9048 2.1815 0.8865 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.1185 0.4144 -0.4337 N 0 0 0 0 0 0 0 0 0 0 0 0
32
- 0.8827 -0.0011 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 0.1934 -0.7405 -1.0277 O 0 0 0 0 0 0 0 0 0 0 0 0
34
- -1.4315 -0.2020 2.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -2.1387 1.0577 3.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -2.8640 3.7486 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -4.6703 2.9146 -2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -5.2566 0.5252 -2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -1.9208 -2.6007 1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -3.7347 -3.3616 -0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.9198 -1.7540 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- 0.7838 1.2842 2.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 5.8649 -0.6911 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 0.4222 -1.9954 -2.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 1.7803 -2.0112 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 1.5343 -0.6230 -2.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -2.9300 1.9756 5.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -3.0627 0.1611 5.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -4.2018 0.2927 2.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -4.0693 2.1036 2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -1.6606 2.2021 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 4.0708 1.1965 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 6.4998 1.3310 -2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 6.8992 1.5053 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -2.0747 -1.0720 3.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -0.5628 -0.3688 3.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -1.5709 1.9507 3.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
58
  1 2 2 0
59
  19 1 1 0
60
  3 2 1 0
 
2
  RDKit 3D
3
 
4
  53 57 0 0 0 0 0 0 0 0999 V2000
5
+ -4.1544 -2.0103 -3.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -5.1809 -2.7285 -2.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -5.2893 -2.7541 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.4332 -0.5883 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -2.5613 -0.6898 1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.5808 -1.4447 1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -4.4871 -2.1144 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -0.0194 0.0678 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 0.9162 1.0826 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.6943 -0.2416 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 4.1672 -0.4179 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 6.4319 0.5734 -0.5351 C 0 0 2 0 0 0 0 0 0 0 0 0
17
+ 6.9433 1.5623 -1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 0.4854 -3.4539 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.8046 3.8338 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -1.3087 3.9236 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -4.3783 -2.0559 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -3.3390 -1.2976 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -3.2441 -1.3083 -2.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -1.4038 0.2446 -0.5253 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.2539 0.9738 -0.3110 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 5.0591 0.7715 0.0843 C 0 0 2 0 0 0 0 0 0 0 0 0
27
+ 6.3045 0.9224 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 6.6923 2.7557 -1.4750 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 7.7348 1.0213 -2.4441 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 4.6561 -1.4996 0.5789 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.9203 -1.3206 0.2137 N 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 0.5939 -1.1472 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -0.2017 -2.2741 0.1061 O 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.9497 1.5382 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -1.9833 2.5811 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -4.0533 -2.0003 -4.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -5.8908 -3.2792 -3.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -6.0918 -3.3347 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -1.8622 -0.1690 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.6694 -1.5108 3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -5.2781 -2.6986 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 0.6231 2.0845 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 6.7302 -0.4499 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 1.2327 -3.7484 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -0.2510 -4.2605 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 0.9397 -3.3342 1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -3.3572 4.2190 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -3.3024 3.9849 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -0.8025 4.1525 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -0.8461 4.3707 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -2.4356 -0.7746 -2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 4.5530 1.7030 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 6.5375 0.1481 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 6.5797 1.9218 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 7.9980 1.7848 -2.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -2.9735 1.4164 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -1.3770 1.8943 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
58
  1 2 2 0
59
  19 1 1 0
60
  3 2 1 0
6r7d/6r7d_input_conf_7.sdf CHANGED
@@ -2,59 +2,59 @@
2
  RDKit 3D
3
 
4
  53 57 0 0 0 0 0 0 0 0999 V2000
5
- -3.4810 2.6732 2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -4.6035 3.1783 1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -4.9857 2.6616 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -2.3613 0.0778 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -2.7825 -0.3990 -1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -3.9172 0.1169 -2.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -4.6452 1.1257 -1.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 0.1095 0.1265 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 0.3334 1.1719 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 2.5629 1.2882 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 3.8835 1.9438 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 5.2775 -0.3397 -0.6062 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 6.0445 -1.1975 -1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 2.4139 -1.5227 2.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -3.2935 -2.1412 2.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -2.4214 -3.3551 2.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -4.2502 1.6344 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -3.0985 1.1131 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.7402 1.6529 1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -1.1742 -0.4448 0.1441 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1.5206 1.7698 -1.1566 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 5.0925 1.1243 -0.9637 C 0 0 2 0 0 0 0 0 0 0 0 0
27
- 6.0150 0.7365 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 5.8119 -1.0835 -2.7673 O 0 0 0 0 0 1 0 0 0 0 0 0
29
- 6.8645 -2.0095 -0.9938 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- 3.9853 3.1700 -0.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.4838 0.3422 0.4874 N 0 0 0 0 0 0 0 0 0 0 0 0
32
- 1.2694 -0.2145 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.1611 -1.1329 1.7120 O 0 0 0 0 0 0 0 0 0 0 0 0
34
- -1.2765 -1.8801 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -1.8103 -2.0443 1.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -3.1740 3.0719 3.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -5.1791 3.9764 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -5.8658 3.0731 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -2.2040 -1.1636 -2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -4.2244 -0.2588 -3.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- -5.5255 1.5213 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -0.4765 1.5831 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 4.5036 -0.8609 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 3.0515 -2.0107 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.2092 -2.2562 3.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 2.9259 -0.6733 2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -3.9723 -2.1070 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -3.6740 -1.6507 3.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -2.2129 -3.7002 3.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -2.5153 -4.1515 1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -1.8649 1.2740 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 5.5811 1.4468 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 7.0855 0.8377 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 5.7030 0.9115 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -1.9317 -2.4112 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -0.3187 -2.4042 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -1.2058 -1.5174 2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
58
  1 2 2 0
59
  19 1 1 0
60
  3 2 1 0
@@ -106,7 +106,7 @@
106
  16 45 1 0
107
  16 46 1 0
108
  19 47 1 0
109
- 22 48 1 6
110
  23 49 1 0
111
  23 50 1 0
112
  30 51 1 0
 
2
  RDKit 3D
3
 
4
  53 57 0 0 0 0 0 0 0 0999 V2000
5
+ -2.5199 -3.1593 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -3.2300 -3.6020 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -3.5769 -2.7000 1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.1235 0.5080 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -2.5202 1.3680 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.2458 0.8917 2.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.5882 -0.4554 2.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -0.0297 0.7482 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 0.5263 0.9577 -2.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.5624 0.1175 -1.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 3.9781 -0.2219 -2.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 5.6482 0.0360 -0.2080 C 0 0 2 0 0 0 0 0 0 0 0 0
17
+ 5.6808 -0.2120 1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 1.3379 -0.8898 1.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -4.0978 1.7692 -3.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -4.3495 0.6831 -2.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -3.2151 -1.3449 1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -2.4775 -0.8748 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -2.1524 -1.8156 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -1.3663 1.0583 -0.8175 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.7927 0.6609 -2.7623 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 4.7995 -0.8603 -1.0936 C 0 0 2 0 0 0 0 0 0 0 0 0
27
+ 6.3073 -0.9143 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 5.5011 -1.2974 1.7718 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 5.9353 0.8967 1.9628 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 4.4739 0.0124 -3.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.1759 -0.1334 -0.5503 N 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 0.8965 0.1842 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 0.5183 0.0180 1.0728 O 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -2.1701 1.9364 -1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -2.9376 1.1402 -2.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -2.2511 -3.8541 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -3.5188 -4.6463 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -4.1393 -3.0655 2.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.2322 2.4158 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.5345 1.5669 3.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -4.1525 -0.8099 3.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -0.0526 1.3779 -3.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 5.7022 1.0880 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 1.4158 -1.8568 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 0.8637 -1.0623 2.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 2.3293 -0.4623 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -4.2301 1.5252 -4.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -4.3993 2.7777 -3.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -4.8094 0.9551 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -4.6397 -0.2978 -2.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -1.6085 -1.5020 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 4.3253 -1.7237 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 6.7931 -0.4918 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 6.8014 -1.7960 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 5.9281 0.5821 2.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -1.5348 2.6705 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -2.8633 2.5493 -1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
58
  1 2 2 0
59
  19 1 1 0
60
  3 2 1 0
 
106
  16 45 1 0
107
  16 46 1 0
108
  19 47 1 0
109
+ 22 48 1 1
110
  23 49 1 0
111
  23 50 1 0
112
  30 51 1 0
6r7d/6r7d_input_conf_8.sdf CHANGED
@@ -2,59 +2,59 @@
2
  RDKit 3D
3
 
4
  53 57 0 0 0 0 0 0 0 0999 V2000
5
- -2.4502 3.1679 1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -3.7491 3.5343 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -4.5877 2.6092 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -2.3951 -0.4120 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -3.2989 -1.2964 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -4.5944 -0.8984 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -5.0113 0.3942 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 0.1282 -0.4471 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 1.3615 -0.6541 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 2.5346 0.4245 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 3.8399 0.8979 -1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 5.5058 0.5149 0.1710 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 6.1489 -0.6048 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -0.7277 1.4516 -3.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -2.4292 -0.9664 3.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -1.4580 -1.9807 4.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -4.1420 1.3080 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.8162 0.9170 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -1.9938 1.8773 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -1.0901 -0.8965 0.3290 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- 2.5534 -0.2454 -0.1048 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 5.0947 0.3116 -1.2802 C 0 0 2 0 0 0 0 0 0 0 0 0
27
- 6.2664 1.2008 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 6.7869 -0.3186 1.9389 O 0 0 0 0 0 1 0 0 0 0 0 0
29
- 6.0266 -1.7751 0.4005 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- 3.8985 1.6954 -2.7630 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- 1.4229 0.7079 -1.9622 N 0 0 0 0 0 0 0 0 0 0 0 0
32
- 0.2569 0.2619 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -0.8809 0.4564 -2.1981 O 0 0 0 0 0 0 0 0 0 0 0 0
34
- -1.0919 -1.8866 1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -1.1206 -1.2065 2.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -1.7868 3.8811 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -4.1098 4.5362 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -5.6029 2.9137 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -2.9759 -2.3006 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -5.2744 -1.5932 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- -6.0283 0.6898 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- 1.4618 -1.1681 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 4.8803 1.1583 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- -0.0287 1.1278 -3.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- -1.7037 1.6012 -3.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -0.4180 2.4096 -2.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -3.3438 -1.3252 3.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -2.5429 -0.0234 3.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -1.7153 -3.0284 3.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -0.9212 -1.7314 4.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -0.9729 1.6235 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 5.3509 -0.6452 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 6.1517 2.2724 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 7.2646 0.8318 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -0.2171 -2.5469 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -1.9447 -2.5726 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -0.3529 -0.4476 2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
58
  1 2 2 0
59
  19 1 1 0
60
  3 2 1 0
@@ -97,7 +97,7 @@
97
  6 36 1 0
98
  7 37 1 0
99
  9 38 1 0
100
- 12 39 1 1
101
  14 40 1 0
102
  14 41 1 0
103
  14 42 1 0
@@ -106,7 +106,7 @@
106
  16 45 1 0
107
  16 46 1 0
108
  19 47 1 0
109
- 22 48 1 6
110
  23 49 1 0
111
  23 50 1 0
112
  30 51 1 0
 
2
  RDKit 3D
3
 
4
  53 57 0 0 0 0 0 0 0 0999 V2000
5
+ -2.9072 -2.3011 -2.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -3.5897 -3.3917 -1.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -3.8156 -3.4748 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.2000 -0.3505 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -2.4615 -0.4851 2.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.1587 -1.5842 2.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.6027 -2.5692 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -0.0999 0.7502 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 0.6842 -0.3780 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.5620 0.5197 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 4.0120 0.4172 -1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 6.1470 -0.7900 -0.3553 C 0 0 2 0 0 0 0 0 0 0 0 0
17
+ 6.5563 -1.7145 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 0.7982 3.8639 -1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -4.1673 3.2608 -0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -4.4416 1.7889 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -3.3597 -2.4710 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -2.6533 -1.3547 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -2.4475 -1.2963 -1.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -1.4543 0.7804 0.2152 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.9927 -0.5283 -0.2319 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 4.7324 -0.8599 -0.9035 C 0 0 2 0 0 0 0 0 0 0 0 0
27
+ 5.9025 -1.2953 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 6.1894 -2.8732 0.8167 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 7.3920 -1.1534 1.6093 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 4.6185 1.3469 -1.7316 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.9358 1.6636 -1.1508 N 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 0.6289 1.7519 -0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -0.0228 2.9126 -1.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -2.2168 2.0390 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -3.0194 2.2813 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -2.7322 -2.2260 -3.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -3.9497 -4.1766 -2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -4.3561 -4.3358 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.1015 0.2672 2.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.3509 -1.6776 3.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -4.1444 -3.4229 2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 0.2634 -1.2511 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 6.5960 0.1976 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 1.6180 4.2045 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 0.1754 4.7333 -2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 1.1756 3.4635 -2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -4.4329 3.7436 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -4.3110 3.8829 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -4.8844 1.2724 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -4.7632 1.4090 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -1.9271 -0.4489 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 4.1100 -1.6707 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 6.0169 -2.3561 -1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 6.2081 -0.6599 -2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 7.5742 -1.8753 2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -2.8957 2.0167 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -1.5667 2.8942 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
58
  1 2 2 0
59
  19 1 1 0
60
  3 2 1 0
 
97
  6 36 1 0
98
  7 37 1 0
99
  9 38 1 0
100
+ 12 39 1 6
101
  14 40 1 0
102
  14 41 1 0
103
  14 42 1 0
 
106
  16 45 1 0
107
  16 46 1 0
108
  19 47 1 0
109
+ 22 48 1 1
110
  23 49 1 0
111
  23 50 1 0
112
  30 51 1 0
6r7d/6r7d_input_conf_9.sdf CHANGED
@@ -2,59 +2,59 @@
2
  RDKit 3D
3
 
4
  53 57 0 0 0 0 0 0 0 0999 V2000
5
- -4.1288 3.3556 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -5.0133 3.4012 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -5.0079 2.3750 -1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -2.3312 0.1165 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -2.3460 -0.8746 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -3.2339 -0.7952 -2.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -4.1186 0.2761 -2.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -0.0292 0.2108 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 0.5530 0.6152 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 2.6705 0.6835 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 4.1412 0.9119 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 5.8157 0.0281 -1.5119 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 5.7305 -0.6243 -2.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1.5764 -0.3101 4.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -0.8574 -3.0432 1.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -1.8555 -3.0552 3.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -4.1219 1.2902 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -3.2195 1.2249 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -3.2389 2.2814 0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -1.4174 -0.0109 0.8973 N 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1.8647 0.8605 -0.6146 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 4.6796 0.9745 -1.1327 C 0 0 2 0 0 0 0 0 0 0 0 0
27
- 6.0550 1.5204 -1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 4.6537 -1.2485 -3.0940 O 0 0 0 0 0 1 0 0 0 0 0 0
29
- 6.7354 -0.5225 -3.5978 O 0 0 0 0 0 0 0 0 0 0 0 0
30
- 4.8933 1.0312 1.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.2505 0.3563 1.6692 N 0 0 0 0 0 0 0 0 0 0 0 0
32
- 0.9263 0.1303 1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 0.5129 -0.1661 3.1103 O 0 0 0 0 0 0 0 0 0 0 0 0
34
- -2.0594 -0.6753 2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -2.0915 -2.1754 1.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -4.1193 4.1556 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -5.6969 4.2376 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -5.7008 2.4337 -2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -1.6516 -1.7127 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -3.2291 -1.5676 -3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.8015 0.3215 -3.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -0.0489 0.7666 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 6.2514 -0.5642 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 1.1333 -0.5995 5.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.1026 0.6382 4.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 2.2681 -1.1071 3.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 0.1104 -2.5902 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -0.8114 -3.9087 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -1.5573 -2.5950 4.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -2.4765 -3.9370 3.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -2.5421 2.2786 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 3.9342 1.1528 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 6.6568 1.8823 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 6.2103 2.0524 -2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -3.1062 -0.3462 2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -1.6410 -0.3604 3.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -2.8656 -2.4876 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
58
  1 2 2 0
59
  19 1 1 0
60
  3 2 1 0
@@ -97,7 +97,7 @@
97
  6 36 1 0
98
  7 37 1 0
99
  9 38 1 0
100
- 12 39 1 1
101
  14 40 1 0
102
  14 41 1 0
103
  14 42 1 0
@@ -106,7 +106,7 @@
106
  16 45 1 0
107
  16 46 1 0
108
  19 47 1 0
109
- 22 48 1 6
110
  23 49 1 0
111
  23 50 1 0
112
  30 51 1 0
 
2
  RDKit 3D
3
 
4
  53 57 0 0 0 0 0 0 0 0999 V2000
5
+ -4.2402 -1.5645 2.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -4.8129 -2.7591 1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -4.4935 -3.2810 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.1316 -0.7167 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -1.8208 -1.3078 -2.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -2.3904 -2.5204 -2.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.2794 -3.1631 -1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -0.1768 0.8062 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 0.3553 1.8274 -1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.5184 1.2106 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 3.9799 1.4275 -1.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 5.1970 -0.5105 -0.1455 C 0 0 2 0 0 0 0 0 0 0 0 0
17
+ 6.5398 -1.1188 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 1.3975 -1.9580 0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -1.8305 2.9199 1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -3.2590 3.2532 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -3.6033 -2.6124 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -3.0249 -1.3813 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -3.3560 -0.8885 1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -1.5569 0.5628 -0.6361 N 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.6729 2.0520 -1.7859 N 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 5.0379 0.9629 -0.4629 C 0 0 2 0 0 0 0 0 0 0 0 0
27
+ 4.8357 0.4732 0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 7.5603 -0.5935 0.2145 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 6.5423 -2.3427 -0.7553 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 4.3571 2.0201 -2.4198 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.1472 0.1803 -0.3911 N 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 0.8145 0.0045 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 0.3914 -1.0064 0.6048 O 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -2.5250 1.6281 -0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -2.3125 2.9015 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -4.4720 -1.1580 3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -5.5001 -3.2909 2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -4.9441 -4.2241 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -1.1408 -0.8151 -2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -2.1451 -2.9631 -3.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -3.7157 -4.1094 -2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -0.2750 2.5263 -2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 4.4051 -1.1783 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 1.8377 -2.3939 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 2.1694 -1.5155 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 0.9246 -2.7680 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -1.6205 1.9823 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -1.1715 3.7276 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -4.0165 2.5358 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -3.5710 4.2872 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -2.9056 0.0326 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 5.9604 1.5259 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 3.8447 0.4289 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 5.5980 0.7280 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 7.4856 -2.6066 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -3.5570 1.2976 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -2.4771 1.8494 -2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
58
  1 2 2 0
59
  19 1 1 0
60
  3 2 1 0
 
97
  6 36 1 0
98
  7 37 1 0
99
  9 38 1 0
100
+ 12 39 1 6
101
  14 40 1 0
102
  14 41 1 0
103
  14 42 1 0
 
106
  16 45 1 0
107
  16 46 1 0
108
  19 47 1 0
109
+ 22 48 1 1
110
  23 49 1 0
111
  23 50 1 0
112
  30 51 1 0