Datasets:

linbc20 commited on
Commit
1f23e79
·
verified ·
1 Parent(s): 28919c8

Add batch 22

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. 6oxs/6oxs_input_conf_0.sdf +88 -88
  2. 6oxs/6oxs_input_conf_1.sdf +86 -86
  3. 6oxs/6oxs_input_conf_2.sdf +88 -88
  4. 6oxs/6oxs_input_conf_3.sdf +89 -89
  5. 6oxs/6oxs_input_conf_4.sdf +88 -88
  6. 6oxs/6oxs_input_conf_5.sdf +89 -89
  7. 6oxs/6oxs_input_conf_6.sdf +89 -89
  8. 6oxs/6oxs_input_conf_7.sdf +88 -88
  9. 6oxs/6oxs_input_conf_8.sdf +87 -87
  10. 6oxs/6oxs_input_conf_9.sdf +87 -87
  11. 6oxt/6oxt_input_conf_0.sdf +91 -91
  12. 6oxt/6oxt_input_conf_1.sdf +92 -92
  13. 6oxt/6oxt_input_conf_2.sdf +91 -91
  14. 6oxt/6oxt_input_conf_3.sdf +90 -90
  15. 6oxt/6oxt_input_conf_4.sdf +91 -91
  16. 6oxt/6oxt_input_conf_5.sdf +90 -90
  17. 6oxt/6oxt_input_conf_6.sdf +91 -91
  18. 6oxt/6oxt_input_conf_7.sdf +91 -91
  19. 6oxt/6oxt_input_conf_8.sdf +92 -92
  20. 6oxt/6oxt_input_conf_9.sdf +92 -92
  21. 6oxu/6oxu_input_conf_0.sdf +84 -84
  22. 6oxu/6oxu_input_conf_1.sdf +86 -86
  23. 6oxu/6oxu_input_conf_2.sdf +84 -84
  24. 6oxu/6oxu_input_conf_3.sdf +86 -86
  25. 6oxu/6oxu_input_conf_4.sdf +85 -85
  26. 6oxu/6oxu_input_conf_5.sdf +87 -87
  27. 6oxu/6oxu_input_conf_6.sdf +87 -87
  28. 6oxu/6oxu_input_conf_7.sdf +84 -84
  29. 6oxu/6oxu_input_conf_8.sdf +85 -85
  30. 6oxu/6oxu_input_conf_9.sdf +85 -85
  31. 6oxv/6oxv_input_conf_0.sdf +88 -88
  32. 6oxv/6oxv_input_conf_1.sdf +92 -92
  33. 6oxv/6oxv_input_conf_2.sdf +92 -92
  34. 6oxv/6oxv_input_conf_3.sdf +88 -88
  35. 6oxv/6oxv_input_conf_4.sdf +88 -88
  36. 6oxv/6oxv_input_conf_5.sdf +89 -89
  37. 6oxv/6oxv_input_conf_6.sdf +89 -89
  38. 6oxv/6oxv_input_conf_7.sdf +88 -88
  39. 6oxv/6oxv_input_conf_8.sdf +87 -87
  40. 6oxv/6oxv_input_conf_9.sdf +87 -87
  41. 6oxw/6oxw_input_conf_0.sdf +101 -101
  42. 6oxw/6oxw_input_conf_1.sdf +99 -99
  43. 6oxw/6oxw_input_conf_2.sdf +103 -103
  44. 6oxw/6oxw_input_conf_3.sdf +103 -103
  45. 6oxw/6oxw_input_conf_4.sdf +100 -100
  46. 6oxw/6oxw_input_conf_5.sdf +100 -100
  47. 6oxw/6oxw_input_conf_6.sdf +100 -100
  48. 6oxw/6oxw_input_conf_7.sdf +101 -101
  49. 6oxw/6oxw_input_conf_8.sdf +101 -101
  50. 6oxw/6oxw_input_conf_9.sdf +101 -101
6oxs/6oxs_input_conf_0.sdf CHANGED
@@ -2,92 +2,92 @@
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
- 2.5914 4.8040 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 0.6156 1.8892 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -2.3606 -0.7389 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -2.0263 -3.5471 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -4.2146 -3.2246 1.4133 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- -4.0154 -2.6973 2.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 2.7264 -3.4495 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 3.7367 -2.5386 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 3.7238 -1.2191 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 2.6820 -0.7841 1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.6868 -1.6768 1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 1.7160 -3.0000 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 2.9920 2.3100 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 3.6192 3.6714 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 4.7661 3.9808 -1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.1184 1.3195 -0.9598 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- -1.4250 1.4637 -1.1569 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- -3.2700 -2.7099 0.3539 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- -3.8265 -4.6843 1.5419 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- -4.3884 -3.9017 3.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -1.9678 2.9013 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -1.3144 3.9528 -1.9442 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -1.4576 3.5708 -3.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -1.3873 4.7925 -4.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -2.5344 5.7637 -4.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- -3.0021 5.7479 -2.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -1.8772 5.3612 -1.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 1.4748 -5.6450 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 2.8019 -4.8877 -0.2491 C 0 0 1 0 0 0 0 0 0 0 0 0
34
- 2.0882 1.8513 0.5971 N 0 0 0 0 0 0 0 0 0 0 0 0
35
- -2.1862 0.5866 -0.2691 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- 1.7868 0.9041 2.9381 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- 4.1073 1.2120 2.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 0.5374 -0.0447 -1.0704 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -1.9405 -1.3196 -1.5125 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -3.0509 -1.3062 0.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -2.4710 -4.8174 1.0982 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -3.9559 -5.0481 2.9167 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 3.3420 -4.9108 -1.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 2.7139 0.8632 1.8228 S 0 0 0 0 0 6 0 0 0 0 0 0
45
- 2.0972 4.8566 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 1.8243 4.6712 0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 3.0714 5.7714 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 0.3096 2.9339 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 0.1167 1.3441 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -1.4306 -3.6971 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -1.3784 -3.0901 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -5.2661 -3.1040 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -2.9685 -2.4319 3.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -4.6291 -1.8199 3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 4.5520 -2.8622 -0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 4.5339 -0.5498 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 0.8949 -1.3597 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 0.9409 -3.6764 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 2.4863 2.3874 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 3.7821 1.5667 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 4.0373 3.6341 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 5.2414 4.9351 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 4.4102 4.0422 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 5.5368 3.2035 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 0.5904 1.8451 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -1.6442 1.1083 -2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -3.6934 -2.9401 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -4.4521 -5.3430 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -5.4736 -3.9732 3.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -3.9171 -3.8957 4.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -1.8768 3.2266 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- -3.0488 2.8823 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- -0.2454 3.9966 -1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- -2.4105 3.0555 -3.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- -0.6664 2.8648 -3.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- -0.4282 5.3035 -4.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- -1.4135 4.4872 -5.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- -3.3894 5.5258 -4.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- -2.2148 6.7755 -4.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- -3.8289 5.0354 -2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- -3.4030 6.7329 -2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- -1.0670 6.0949 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- -2.2223 5.4379 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 1.6061 -6.6361 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 0.7322 -5.1179 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 1.0644 -5.7878 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 3.5053 -5.4225 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- -2.4638 0.8932 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- -0.0943 -0.5323 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- 3.3932 -5.8394 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  2 16 1 0
93
  30 2 1 0
@@ -138,7 +138,7 @@
138
  2 45 1 0
139
  4 46 1 0
140
  4 47 1 0
141
- 5 48 1 6
142
  6 49 1 0
143
  6 50 1 0
144
  8 51 1 0
@@ -173,7 +173,7 @@
173
  28 80 1 0
174
  28 81 1 0
175
  28 82 1 0
176
- 29 83 1 1
177
  31 84 1 0
178
  34 85 1 0
179
  39 86 1 0
 
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
+ 0.9917 -3.1231 -2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 1.1234 0.6935 -1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -3.0524 -0.7040 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -4.1820 -3.5344 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -5.9518 -2.6589 0.6516 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -5.5651 -2.9875 2.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 4.8944 0.2363 2.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 4.5052 -0.9511 1.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 4.1380 -0.9475 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 4.1611 0.2507 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 4.5508 1.4396 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 4.9108 1.4296 1.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 1.5398 -0.8088 -3.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 1.7682 -2.3245 -3.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 1.3682 -2.7841 -4.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.0059 -0.0228 -0.6301 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ -1.1791 0.9181 -0.2624 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ -4.8424 -2.2135 -0.2704 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ -6.3407 -4.0111 0.0937 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ -6.5244 -4.1095 2.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -0.8112 2.0560 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -0.3676 3.3841 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 0.1365 4.3769 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -0.9548 5.3341 1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -1.4925 6.1837 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -1.3715 5.5038 -0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -1.4926 3.9895 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 5.7959 1.4375 4.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 5.2638 0.1587 3.7792 C 0 0 1 0 0 0 0 0 0 0 0 0
34
+ 2.0581 -0.2974 -2.0484 N 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -2.2708 0.1277 0.3193 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 4.4955 -0.7614 -2.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 3.6591 1.6109 -2.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 0.5467 -0.6041 0.5686 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.9301 -0.9033 -1.6176 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.9651 -1.2945 0.3862 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -5.1962 -4.5459 -0.5802 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -6.7240 -4.8379 1.1925 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 4.1195 -0.2454 4.5352 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 3.6878 0.2426 -2.1104 S 0 0 0 0 0 6 0 0 0 0 0 0
45
+ 1.1619 -4.1973 -2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -0.0857 -2.9413 -2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 1.3124 -2.8631 -1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 0.7084 1.3458 -2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 1.6833 1.3133 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -3.7589 -3.5139 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -3.3764 -3.8034 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -6.7950 -1.9593 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -4.5336 -3.3539 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -5.6605 -2.1367 2.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 4.4809 -1.8902 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 3.8284 -1.8715 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 4.5771 2.3726 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 5.2062 2.3716 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 0.4682 -0.5941 -3.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 2.0248 -0.2692 -4.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 2.8309 -2.5527 -3.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 1.9428 -2.2486 -5.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 0.3040 -2.6054 -5.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 1.5601 -3.8552 -5.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -0.3681 -0.8541 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -1.5792 1.3334 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -5.2918 -1.7484 -1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -7.1649 -3.9526 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -6.1424 -4.7786 3.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -7.4956 -3.7166 2.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -1.6770 2.2826 1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -0.0296 1.7070 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 0.4868 3.1831 -0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 0.9599 4.9669 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 0.5604 3.8449 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -1.7771 4.7592 2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -0.5722 5.9903 2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -0.9593 7.1409 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -2.5424 6.4259 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -2.1389 5.8977 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -0.4013 5.7548 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -2.4754 3.7448 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -1.4632 3.5475 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 6.6835 1.8154 3.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 5.0298 2.2220 4.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 6.0617 1.2567 5.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 6.0284 -0.6185 3.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ -2.4585 0.1574 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -0.1304 -1.2211 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 3.3323 -0.0801 3.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  2 16 1 0
93
  30 2 1 0
 
138
  2 45 1 0
139
  4 46 1 0
140
  4 47 1 0
141
+ 5 48 1 1
142
  6 49 1 0
143
  6 50 1 0
144
  8 51 1 0
 
173
  28 80 1 0
174
  28 81 1 0
175
  28 82 1 0
176
+ 29 83 1 6
177
  31 84 1 0
178
  34 85 1 0
179
  39 86 1 0
6oxs/6oxs_input_conf_1.sdf CHANGED
@@ -2,92 +2,92 @@
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
- 1.2748 -3.9788 3.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 0.2245 -1.1815 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -2.8887 -0.3968 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -3.6412 -2.7867 -2.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -5.8519 -2.2021 -2.2437 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- -6.7374 -1.7534 -1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 4.2198 2.4572 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 3.3654 2.2498 -1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 2.9093 0.9693 -1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 3.3033 -0.1160 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 4.1880 0.0620 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 4.6378 1.3466 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 1.9003 -2.4676 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 0.9832 -3.6180 1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 1.1561 -4.8530 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.0897 -0.2489 0.8474 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- -1.3458 0.6418 0.6172 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- -4.4558 -1.6009 -2.3353 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- -5.5899 -3.6672 -1.9365 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- -6.3466 -2.6773 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -1.7781 1.4859 1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -0.9217 2.6569 2.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 0.0274 2.2660 3.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 0.6358 3.4952 4.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 0.7671 4.7138 3.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 0.9611 4.3144 1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -0.2281 3.5131 1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 5.9845 4.1971 -0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 4.7217 3.8398 -0.0801 C 0 0 1 0 0 0 0 0 0 0 0 0
34
- 1.4933 -1.9680 -0.2363 N 0 0 0 0 0 0 0 0 0 0 0 0
35
- -2.5101 -0.1640 0.2384 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- 3.7650 -2.6767 -1.1984 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.0175 -1.6744 -2.7092 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 1.0510 0.5659 1.1187 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -2.3135 0.0173 -2.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -3.9898 -1.1810 -1.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.2141 -3.9438 -2.1995 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -5.9231 -3.9057 -0.5668 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 3.7112 4.8067 -0.3615 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 2.6823 -1.7426 -1.4245 S 0 0 0 0 0 6 0 0 0 0 0 0
45
- 2.3193 -4.2823 3.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 0.6348 -4.8032 3.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 1.0808 -3.1232 3.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 0.2623 -0.5685 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -0.5849 -1.9069 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -3.7424 -2.9166 -3.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -2.5805 -2.7380 -2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -6.3471 -2.0992 -3.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -6.6432 -0.6946 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -7.7853 -1.9397 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 3.0490 3.0955 -2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 2.2469 0.8320 -2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 4.5180 -0.7861 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 5.3158 1.4774 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 2.9312 -2.8369 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 1.8990 -1.6580 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -0.0657 -3.3035 1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 0.5036 -5.6652 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 2.1885 -5.2174 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 0.8963 -4.6320 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -0.2664 -0.8593 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -1.1404 1.3233 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -4.4362 -0.7531 -3.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -6.2047 -4.3311 -2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -7.1779 -2.8694 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -5.5134 -2.2784 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -2.0135 0.8077 2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- -2.7474 1.9347 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- -1.6549 3.3241 2.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- -0.4997 1.6671 4.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 0.8440 1.6396 3.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 0.0267 3.7734 5.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 1.6215 3.2218 4.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 1.6041 5.3360 3.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- -0.1348 5.3329 3.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 1.1120 5.2046 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 1.8731 3.7115 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- -0.9716 4.2043 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 0.1309 2.9187 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 6.3289 5.2003 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 6.7928 3.4855 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 5.7980 4.2145 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 4.9157 3.8886 0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- -3.0466 -0.6503 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 1.2796 1.0656 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- 4.0208 5.6536 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  2 16 1 0
93
  30 2 1 0
 
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
+ 0.9550 0.5237 3.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 0.6068 0.7517 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -1.8966 -0.9321 -1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.2790 -3.2607 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -4.3649 -3.4894 -0.2881 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -5.3249 -2.6912 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 4.5732 -2.9713 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 4.5118 -2.3258 1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 4.1060 -0.9949 1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 3.7469 -0.2929 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 3.8116 -0.9038 -0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 4.2181 -2.2377 -1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 1.2950 2.2538 2.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 1.7066 1.7894 3.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 1.4469 2.9072 4.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.2180 1.8662 -0.4551 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ -1.0086 1.3302 -1.6836 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ -2.9918 -2.9013 -0.5047 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ -4.0853 -4.7111 0.5625 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ -6.0972 -3.7888 1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -1.5515 2.4096 -2.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -2.7638 3.2699 -2.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -2.4489 4.2029 -1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -3.3316 5.4471 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -3.1116 6.2971 -2.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.7501 5.4699 -3.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -3.3213 4.0596 -3.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 5.0401 -5.0831 -1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 5.0098 -4.4231 0.0625 C 0 0 1 0 0 0 0 0 0 0 0 0
34
+ 1.6921 1.2518 1.1435 N 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -2.0770 0.4060 -1.3119 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 4.1295 2.0375 1.4104 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 3.0627 1.9369 -0.8769 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 0.6025 2.9706 -0.8460 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.8439 -1.5275 -1.3109 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.0602 -1.4946 -0.7473 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.8612 -4.4795 1.2686 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -5.1788 -4.8678 1.4670 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 6.3149 -4.5059 0.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 3.2429 1.4040 0.4603 S 0 0 0 0 0 6 0 0 0 0 0 0
45
+ -0.1298 0.6811 3.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 1.1835 -0.3126 3.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 1.2427 0.2214 4.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 1.0541 0.0956 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -0.0576 0.1158 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -2.4028 -2.4889 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -1.2053 -3.4081 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -4.8606 -3.7518 -1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -4.7928 -2.0863 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -5.9675 -2.0214 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 4.8002 -2.8678 2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 4.0790 -0.5137 2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 3.5498 -0.3565 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 4.2558 -2.6853 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 1.7457 3.2236 1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 0.2111 2.4116 2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 2.7794 1.5644 3.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 2.0152 3.8059 4.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 0.3859 3.1751 4.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 1.7522 2.6018 5.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -0.9327 2.2587 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -0.2881 0.7566 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -2.5235 -3.4175 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -3.9704 -5.6235 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -6.5131 -3.4703 2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -6.9145 -4.1553 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -0.7313 3.0673 -2.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -1.8557 1.8686 -3.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -3.5677 2.5902 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -1.4039 4.5292 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -2.5920 3.6609 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -4.3847 5.1440 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -3.1305 6.0505 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -2.3115 7.0266 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -4.0201 6.8803 -2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -3.1182 5.9761 -4.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -1.6584 5.4149 -3.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -4.4137 4.1298 -3.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -3.1372 3.5251 -4.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 5.3637 -6.1275 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 4.0537 -5.0683 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 5.7615 -4.5888 -1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 4.3301 -4.9983 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ -2.9725 0.7611 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 1.4731 2.6278 -1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 6.6246 -5.4193 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  2 16 1 0
93
  30 2 1 0
6oxs/6oxs_input_conf_2.sdf CHANGED
@@ -2,92 +2,92 @@
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
- 0.8698 -2.9736 -2.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 1.0804 0.8084 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -3.0789 -0.6539 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -4.0064 -3.5575 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -5.8485 -2.7543 0.6934 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- -5.4556 -2.9972 2.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 4.8072 -0.0088 2.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 4.4019 -1.1479 1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 4.0459 -1.0545 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 4.0889 0.1870 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 4.4892 1.3309 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 4.8398 1.2308 1.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 1.4815 -0.6386 -3.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1.6691 -2.1534 -3.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 1.2565 -2.5448 -4.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.0384 0.0964 -0.6150 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- -1.2508 1.0197 -0.3031 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- -4.7628 -2.2715 -0.2354 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- -6.1350 -4.1522 0.1901 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- -6.3500 -4.1595 2.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -0.9319 2.2050 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -0.4901 3.5129 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -0.0665 4.5705 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -1.2046 5.5173 1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -1.7123 6.2931 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- -1.5018 5.5539 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -1.5840 4.0436 -1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 5.8758 0.9879 4.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 5.1560 -0.1792 3.8267 C 0 0 1 0 0 0 0 0 0 0 0 0
34
- 1.9943 -0.1933 -2.0482 N 0 0 0 0 0 0 0 0 0 0 0 0
35
- -2.3267 0.2200 0.2933 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- 4.4230 -0.7127 -2.7556 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- 3.6746 1.6770 -2.4672 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 0.4941 -0.4340 0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -2.9589 -0.8640 -1.6273 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -3.9586 -1.2717 0.3922 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.9374 -4.6399 -0.4243 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -6.5020 -4.9476 1.3186 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 3.9647 -0.4371 4.5756 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 3.6431 0.2871 -2.0594 S 0 0 0 0 0 6 0 0 0 0 0 0
45
- 1.0169 -4.0456 -2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -0.2035 -2.7663 -2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 1.1886 -2.7603 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 0.6676 1.4673 -2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 1.6510 1.4231 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -3.5916 -3.5573 -1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -3.1783 -3.7269 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -6.7381 -2.1152 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -4.4053 -3.2992 2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -5.6060 -2.1258 2.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 4.3603 -2.1201 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 3.7342 -1.9435 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 4.5316 2.2969 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 5.1404 2.1361 2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 0.4161 -0.3947 -3.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 1.9892 -0.0779 -4.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 2.7255 -2.4166 -3.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 1.8512 -1.9980 -5.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 0.1977 -2.3247 -5.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 1.4137 -3.6162 -5.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -0.3845 -0.7639 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -1.6459 1.3875 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -5.2297 -1.8744 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -6.9392 -4.1791 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -5.9324 -4.7756 3.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -7.3430 -3.8128 2.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -1.8207 2.4419 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- -0.1655 1.9019 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 0.4012 3.3054 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 0.7599 5.1623 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 0.3284 4.0935 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- -2.0295 4.9413 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- -0.8784 6.2224 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- -1.2098 7.2660 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- -2.7787 6.5073 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- -2.2423 5.8900 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- -0.5186 5.8125 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- -2.5821 3.7882 -0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- -1.4848 3.5565 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 6.7987 1.2501 3.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 5.2349 1.8749 4.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 6.1299 0.7322 5.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 5.8006 -1.0632 3.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- -2.5106 0.2583 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- -0.1728 -1.0584 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- 3.2067 -0.3130 3.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  2 16 1 0
93
  30 2 1 0
@@ -153,8 +153,8 @@
153
  15 60 1 0
154
  16 61 1 6
155
  17 62 1 6
156
- 18 63 1 6
157
- 19 64 1 6
158
  20 65 1 0
159
  20 66 1 0
160
  21 67 1 0
 
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
+ 3.7570 1.6056 -4.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 1.5645 -0.6000 -1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -3.0245 -0.4598 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -6.4114 -1.7960 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -4.6629 -2.4419 1.5941 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -3.8758 -3.6246 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 5.7475 -1.5768 2.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 6.1434 -0.4161 1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 5.1902 0.4607 1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 3.8303 0.1743 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 3.4186 -0.9604 1.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 4.3754 -1.8352 2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 3.3153 0.9251 -2.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 2.7530 1.6672 -3.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 2.4349 3.1299 -2.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.0983 -0.7170 -0.6561 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ -0.9262 0.2622 -1.3174 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ -5.0570 -1.3436 0.6197 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ -5.9990 -3.0403 2.0178 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ -4.9257 -4.6801 0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -0.8920 1.7208 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -1.6793 2.7828 -1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -3.1476 2.9356 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -4.0486 3.5805 -2.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -3.2793 4.5380 -3.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.1506 3.8298 -3.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -1.5826 2.6166 -3.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 6.9019 -2.3483 4.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 6.7888 -2.5040 2.8333 C 0 0 1 0 0 0 0 0 0 0 0 0
34
+ 2.2362 0.7307 -0.9922 N 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -2.2763 -0.3061 -1.2732 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 3.2670 2.6032 0.4111 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 1.4348 1.2120 1.4076 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 0.0145 -0.8012 0.7621 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.7647 -0.0359 0.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -4.1485 -1.1515 -0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -7.0334 -2.4511 1.2185 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -5.9372 -4.4515 1.7803 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 6.4421 -3.8505 2.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.6151 1.3195 0.5752 S 0 0 0 0 0 6 0 0 0 0 0 0
45
+ 3.3521 2.0945 -5.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 4.6955 2.1037 -4.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 3.9849 0.5671 -4.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 1.5667 -0.8665 -2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 2.1796 -1.3558 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -6.3334 -2.4941 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -7.0311 -0.9558 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -4.1226 -2.0043 2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -3.2548 -3.4218 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -3.2069 -3.9838 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 7.2000 -0.1833 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 5.5177 1.3653 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 2.3629 -1.1709 2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 4.0495 -2.7268 2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 4.1652 1.4876 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 3.7182 -0.0540 -2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 1.8268 1.1785 -3.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 2.0354 3.6434 -3.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 3.3301 3.6688 -2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 1.6876 3.2101 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -0.2027 -1.7238 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -0.6759 0.2642 -2.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -5.2061 -0.4008 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -6.2318 -2.8691 3.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -5.3684 -4.5785 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -4.5329 -5.6958 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -1.1920 1.7822 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 0.1447 2.0588 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -1.1939 3.7421 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -3.1647 3.5518 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -3.5937 1.9787 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -4.5002 2.7927 -2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -4.8746 4.1044 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -3.9566 5.0164 -3.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -2.8557 5.3449 -2.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -2.5109 3.4975 -4.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -1.3509 4.5555 -4.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -0.5434 2.4632 -3.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -2.1435 1.7252 -3.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 5.9727 -2.6458 4.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 7.6908 -3.0039 4.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 7.1358 -1.3159 4.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 7.7638 -2.3089 2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ -2.6534 -0.7561 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 0.1426 0.0999 1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 7.1033 -4.4248 2.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  2 16 1 0
93
  30 2 1 0
 
153
  15 60 1 0
154
  16 61 1 6
155
  17 62 1 6
156
+ 18 63 1 1
157
+ 19 64 1 1
158
  20 65 1 0
159
  20 66 1 0
160
  21 67 1 0
6oxs/6oxs_input_conf_3.sdf CHANGED
@@ -2,92 +2,92 @@
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
- 4.1911 2.6925 3.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 1.0140 0.7172 0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -3.0366 -0.9263 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -5.2677 -3.7364 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -5.4660 -2.4278 -1.6757 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- -6.4930 -1.3367 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 6.3915 -0.7886 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 5.1013 -0.7508 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 3.9684 -0.8962 -0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 4.1171 -1.0676 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 5.3922 -1.1534 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 6.5217 -1.0097 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 2.4475 1.1442 2.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 3.7897 1.8301 2.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 3.7546 2.6953 1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.4037 0.2095 1.2053 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- -1.5107 0.8994 0.3595 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- -4.4858 -2.7578 -0.5657 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- -6.2902 -3.7017 -1.7938 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- -7.7875 -2.0814 -1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -1.7882 2.3526 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -2.4279 3.2748 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -3.6889 2.7132 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -4.3840 3.7608 -1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -3.4218 4.7711 -2.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- -2.0345 4.1776 -2.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -1.4000 3.7199 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 8.7293 0.1952 -1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 7.5980 -0.6652 -1.8778 C 0 0 1 0 0 0 0 0 0 0 0 0
34
- 1.9999 0.2095 1.8509 N 0 0 0 0 0 0 0 0 0 0 0 0
35
- -2.7429 0.1186 0.4871 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- 1.7609 -2.1300 0.9004 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- 3.1333 -1.7534 2.9780 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- -0.6806 0.4103 2.6011 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -2.4585 -1.1905 -1.3746 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -4.0671 -1.6277 0.1968 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -6.0564 -4.4999 -0.6255 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -7.6638 -3.3165 -1.8599 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 8.1197 -1.9583 -2.1701 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 2.6801 -1.3216 1.6725 S 0 0 0 0 0 6 0 0 0 0 0 0
45
- 4.2221 2.0903 4.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 3.4838 3.5149 3.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 5.1885 3.1211 3.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 1.2889 0.4119 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 1.0426 1.8104 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -5.9252 -3.2363 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -4.6069 -4.4051 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -4.9307 -2.1917 -2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -6.2471 -0.6438 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -6.6078 -0.7312 -2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 4.9695 -0.6234 -2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 2.9814 -0.8949 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 5.5197 -1.3404 2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 7.5064 -1.0923 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 1.6711 1.9041 3.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 2.5047 0.5928 3.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 4.5702 1.0715 2.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 3.5703 2.0891 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 4.7137 3.2046 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 2.9700 3.4600 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -0.4467 -0.8726 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -1.1982 0.8720 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -3.6215 -3.2980 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -6.0378 -4.2979 -2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -8.6659 -1.5363 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -7.9242 -2.2942 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -2.4466 2.3416 1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- -0.8599 2.8320 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- -2.7308 4.1815 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- -4.3974 2.3476 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- -3.4241 1.8559 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- -4.9402 3.2406 -2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- -5.1282 4.3052 -1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- -3.8320 5.1282 -3.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- -3.3373 5.6472 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- -2.1094 3.3214 -3.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- -1.3793 4.9075 -3.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- -0.6778 2.9267 -1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- -0.8122 4.5446 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 8.3737 1.1906 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 9.5155 0.3076 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 9.2085 -0.2702 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 7.2847 -0.2227 -2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- -3.1829 0.0783 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 0.0072 -0.0968 3.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- 7.4914 -2.6239 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  2 16 1 0
93
  30 2 1 0
@@ -138,7 +138,7 @@
138
  2 45 1 0
139
  4 46 1 0
140
  4 47 1 0
141
- 5 48 1 6
142
  6 49 1 0
143
  6 50 1 0
144
  8 51 1 0
@@ -151,7 +151,7 @@
151
  15 58 1 0
152
  15 59 1 0
153
  15 60 1 0
154
- 16 61 1 1
155
  17 62 1 6
156
  18 63 1 6
157
  19 64 1 6
@@ -173,7 +173,7 @@
173
  28 80 1 0
174
  28 81 1 0
175
  28 82 1 0
176
- 29 83 1 6
177
  31 84 1 0
178
  34 85 1 0
179
  39 86 1 0
 
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
+ 3.5414 -1.5003 -4.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 1.3666 -0.0341 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -3.0365 -0.4840 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -4.4948 -3.1699 -0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -6.2835 -2.0431 0.0744 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -6.1794 -2.4950 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 5.5527 1.1056 1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 4.6282 0.3442 2.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 3.8735 -0.6513 1.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 4.0458 -0.8895 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 4.9755 -0.1598 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 5.7245 0.8364 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 1.6013 -1.9532 -2.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 2.0364 -1.3461 -3.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 1.2659 -2.0108 -4.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.0868 -0.4207 -0.1093 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ -0.9474 0.7428 -0.1418 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ -4.9891 -1.7641 -0.6560 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ -6.8022 -3.2635 -0.6556 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ -6.7763 -3.8918 1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -0.5198 1.9498 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -1.4609 3.1739 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -0.9838 4.2540 1.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -1.8524 5.5077 1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -1.9255 6.0698 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.3973 5.0167 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -1.5445 3.7522 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 7.7528 1.6300 2.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 6.3780 2.1684 2.5599 C 0 0 1 0 0 0 0 0 0 0 0 0
34
+ 2.1953 -1.1885 -1.3561 N 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -2.2583 0.2595 0.2829 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 2.0836 -2.6341 0.7243 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 3.9618 -2.9863 -0.9187 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 0.3740 -0.7384 1.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.8004 -0.6849 -1.7335 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -4.0920 -0.9860 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -5.6700 -3.9594 -1.1976 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -7.4845 -4.0501 0.3150 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 6.5047 3.3033 1.7006 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 3.0559 -2.1066 -0.2137 S 0 0 0 0 0 6 0 0 0 0 0 0
45
+ 3.8283 -1.0730 -5.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 4.1178 -0.9819 -3.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 3.8354 -2.5552 -4.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 1.9959 0.6198 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 1.0984 0.5501 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -3.8461 -3.2078 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -3.9447 -3.6062 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -6.9768 -1.1982 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -6.7775 -1.8291 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -5.1631 -2.4912 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 4.4864 0.5262 3.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 3.1557 -1.2209 2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 5.1065 -0.3499 -1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 6.4375 1.4154 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 0.5099 -1.9439 -2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 1.8964 -3.0080 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 1.7991 -0.2744 -3.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 0.1860 -1.8687 -4.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 1.5469 -1.5781 -5.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 1.4619 -3.0873 -5.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -0.3681 -1.3125 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -1.0515 1.0559 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -5.2354 -1.2374 -1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -7.4828 -3.0146 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -7.4583 -4.0425 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -5.9924 -4.6569 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 0.4888 2.2665 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -0.4620 1.6382 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -2.4704 2.8660 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 0.0567 4.5285 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -1.0005 3.8568 2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -1.4528 6.2670 2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -2.8646 5.2684 1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -0.9377 6.4435 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -2.6116 6.9252 0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -2.3695 5.4306 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -3.4435 4.7593 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -1.9791 3.0183 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -0.5357 3.9770 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 8.3234 2.3957 3.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 7.6770 0.7429 3.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 8.3376 1.3756 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 5.8563 2.5174 3.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ -2.4308 0.1264 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 0.8227 -1.6139 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 7.4118 3.6476 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  2 16 1 0
93
  30 2 1 0
 
138
  2 45 1 0
139
  4 46 1 0
140
  4 47 1 0
141
+ 5 48 1 1
142
  6 49 1 0
143
  6 50 1 0
144
  8 51 1 0
 
151
  15 58 1 0
152
  15 59 1 0
153
  15 60 1 0
154
+ 16 61 1 6
155
  17 62 1 6
156
  18 63 1 6
157
  19 64 1 6
 
173
  28 80 1 0
174
  28 81 1 0
175
  28 82 1 0
176
+ 29 83 1 1
177
  31 84 1 0
178
  34 85 1 0
179
  39 86 1 0
6oxs/6oxs_input_conf_4.sdf CHANGED
@@ -2,92 +2,92 @@
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
- 2.5878 0.0099 -4.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 1.3537 -0.7504 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -2.9734 -1.2960 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -4.4926 -3.8348 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -6.3847 -2.4964 -0.0371 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- -6.7275 -1.8883 1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 6.3011 -0.9831 2.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 6.4892 -0.0984 1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 5.4197 0.6330 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 4.1475 0.4864 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 3.9486 -0.3578 2.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 5.0199 -1.0946 2.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 2.8457 0.2945 -1.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1.9748 0.6228 -3.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 1.8307 2.1360 -3.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.0342 -0.5653 0.3950 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- -1.0593 0.2779 -0.4235 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- -4.9194 -2.6035 -0.3827 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- -6.8052 -3.9405 0.1360 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- -7.9694 -2.6625 1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -0.9333 1.8001 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -1.9849 2.6645 -0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -1.7171 4.1530 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -2.7091 5.0659 -1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -2.7258 4.8056 -2.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- -2.9988 3.3378 -3.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -2.0112 2.4153 -2.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 8.2959 -2.5138 1.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 7.4581 -1.7551 2.7308 C 0 0 1 0 0 0 0 0 0 0 0 0
34
- 2.0546 0.4987 -0.6953 N 0 0 0 0 0 0 0 0 0 0 0 0
35
- -2.4248 -0.1311 -0.0939 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- 1.8588 1.6587 1.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- 3.3674 2.6305 -0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 0.0490 -0.1563 1.7621 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -2.4275 -2.1053 -1.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -4.2159 -1.4187 -0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -5.6420 -4.6860 0.5150 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -7.8030 -3.9823 1.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 8.3100 -0.8552 3.4383 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 2.8011 1.4791 0.4881 S 0 0 0 0 0 6 0 0 0 0 0 0
45
- 3.5814 0.4202 -4.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 2.6852 -1.0759 -4.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 1.9567 0.2040 -5.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 2.0096 -1.3163 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 1.2020 -1.3859 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -3.6873 -4.3824 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -4.1434 -3.5829 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -6.9645 -1.9910 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -5.9411 -2.0757 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -6.8999 -0.8083 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 7.4814 0.0452 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 5.5933 1.3295 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 2.9708 -0.4408 2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 4.8523 -1.7446 3.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 3.2030 -0.7432 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 3.7416 0.9214 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 0.9752 0.1926 -3.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 1.2084 2.3670 -4.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 2.8061 2.6156 -3.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 1.3648 2.5978 -2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -0.4309 -1.5858 0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -0.9136 0.0305 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -4.8286 -2.7863 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -7.2073 -4.3769 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -8.8632 -2.2212 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -8.1231 -2.7112 2.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- 0.0591 2.1276 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- -1.0124 2.0320 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- -2.9792 2.4237 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- -1.7780 4.3328 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- -0.6975 4.4173 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- -2.4499 6.1128 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- -3.7132 4.9045 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- -3.4897 5.4316 -3.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- -1.7618 5.0989 -3.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- -4.0209 3.0814 -2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- -2.9405 3.1726 -4.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- -1.0110 2.5721 -2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- -2.2906 1.3792 -2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 8.8365 -1.8332 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 7.6809 -3.1869 1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 9.0628 -3.1052 2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 7.0761 -2.4785 3.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- -2.9014 0.3131 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 0.5133 0.7106 1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- 7.7538 -0.1346 3.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  2 16 1 0
93
  30 2 1 0
@@ -151,7 +151,7 @@
151
  15 58 1 0
152
  15 59 1 0
153
  15 60 1 0
154
- 16 61 1 1
155
  17 62 1 6
156
  18 63 1 6
157
  19 64 1 6
@@ -173,7 +173,7 @@
173
  28 80 1 0
174
  28 81 1 0
175
  28 82 1 0
176
- 29 83 1 1
177
  31 84 1 0
178
  34 85 1 0
179
  39 86 1 0
 
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
+ 2.2371 -1.0398 4.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 1.5399 -0.3709 1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -2.6187 -0.8614 -0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -5.2577 -3.1760 -1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -5.1109 -0.9403 -2.3637 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -5.9477 -0.1548 -1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 5.7279 1.2998 -1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 6.3054 0.3268 -0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 5.5356 -0.7121 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 4.1729 -0.7842 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 3.5944 0.1371 -1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 4.3684 1.1760 -1.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 3.6201 -1.1696 2.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 3.3182 -1.7886 3.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 3.0187 -3.2853 3.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.1340 -0.9654 1.2239 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ -0.9625 0.1080 0.9727 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ -4.2514 -2.0479 -1.7984 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ -6.1501 -1.6844 -3.1760 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ -7.1907 0.1361 -2.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -1.1762 1.0620 2.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -2.0770 2.3030 1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -1.4958 3.2954 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.5480 4.2333 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -3.6854 4.5142 1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -4.4229 3.2353 1.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -3.5429 1.9821 1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 7.5736 3.0521 -1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 6.5428 2.4270 -2.2238 C 0 0 1 0 0 0 0 0 0 0 0 0
34
+ 2.5732 -1.4591 1.5918 N 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -2.2057 -0.5932 0.6711 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 4.0809 -3.1983 0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.0733 -2.3158 -0.7892 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -0.2387 -1.7644 2.3578 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.1504 -0.3756 -1.6137 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.6516 -1.7319 -0.5410 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -6.2397 -3.0186 -2.6627 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -7.3929 -0.9923 -3.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 7.2215 1.9555 -3.3867 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 3.1851 -2.1112 0.1132 S 0 0 0 0 0 6 0 0 0 0 0 0
45
+ 1.2485 -1.1573 4.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 2.4660 0.0285 4.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 2.1797 -1.4141 5.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 1.8105 0.3126 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 1.5412 0.2180 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -5.7624 -3.1446 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -4.7879 -4.1607 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -4.5389 -0.2429 -2.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -5.4552 0.7537 -1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -6.2104 -0.7596 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 7.3680 0.3583 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 6.0109 -1.4659 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 2.5473 0.0547 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 3.9017 1.8887 -2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 4.5824 -1.5826 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 3.7771 -0.0887 2.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 4.2426 -1.6817 4.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 2.9248 -3.7064 4.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 3.8242 -3.8231 3.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 2.0843 -3.4898 3.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 0.1356 -1.6447 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -0.6604 0.6790 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -3.4890 -2.3604 -2.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -5.8892 -1.7440 -4.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -7.0529 1.0205 -2.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -8.0727 0.2876 -1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -0.2062 1.4451 2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -1.5850 0.4910 3.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -2.0827 2.8271 2.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -0.9886 2.7834 0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -0.7252 3.8957 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -2.9565 3.7771 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -2.0710 5.1712 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -3.2809 4.9970 2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -4.3930 5.2235 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -4.8365 3.3635 2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -5.2810 3.0810 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -3.9375 1.2393 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -3.6276 1.5491 0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 7.1220 3.3840 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 8.0424 3.9179 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 8.3897 2.3574 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 5.8625 3.2247 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ -2.5806 -1.2042 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 0.4894 -2.4109 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 6.8016 1.1214 -3.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  2 16 1 0
93
  30 2 1 0
 
151
  15 58 1 0
152
  15 59 1 0
153
  15 60 1 0
154
+ 16 61 1 6
155
  17 62 1 6
156
  18 63 1 6
157
  19 64 1 6
 
173
  28 80 1 0
174
  28 81 1 0
175
  28 82 1 0
176
+ 29 83 1 6
177
  31 84 1 0
178
  34 85 1 0
179
  39 86 1 0
6oxs/6oxs_input_conf_5.sdf CHANGED
@@ -2,92 +2,92 @@
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
- -0.4801 0.9431 4.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 0.5621 0.7820 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -2.1555 -0.3808 -1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -1.9228 -3.3424 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -4.2294 -3.3780 -0.8481 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- -4.8869 -3.2021 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 5.1395 -2.2039 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 4.9532 -2.2202 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 4.2778 -1.1779 1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 3.7668 -0.1151 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 3.9515 -0.0730 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 4.6236 -1.1210 -1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 1.0134 -0.3964 2.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -0.3914 -0.2551 3.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -0.7665 -1.5350 3.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.3915 1.9995 0.4429 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- -1.4023 1.9630 -0.7491 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- -2.9854 -2.5667 -1.1210 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- -3.6956 -4.7952 -0.7784 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- -5.4259 -4.5934 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -2.1988 3.2862 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -1.4853 4.3591 -1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -1.7350 5.7900 -1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -2.9143 6.5264 -1.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -3.9428 5.5875 -2.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- -3.3190 4.6695 -3.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -1.8749 4.2546 -3.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 6.6936 -4.2680 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 5.8609 -3.3030 -1.2041 C 0 0 1 0 0 0 0 0 0 0 0 0
34
- 1.3350 0.7542 1.7428 N 0 0 0 0 0 0 0 0 0 0 0 0
35
- -2.3558 0.8607 -0.6012 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- 3.0067 2.3982 0.8021 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- 3.4866 1.2945 3.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 0.3414 3.2283 0.4233 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -1.2072 -0.7037 -1.8110 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -3.1367 -1.2156 -0.6865 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -2.3271 -4.7196 -0.3568 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -4.4919 -5.5059 0.1695 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 4.8998 -4.0664 -1.9325 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 2.9648 1.2360 1.6712 S 0 0 0 0 0 6 0 0 0 0 0 0
45
- -0.2490 1.8794 3.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -1.4951 1.0394 4.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 0.2129 0.8367 5.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 1.2368 0.8401 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 0.0203 -0.1624 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -1.8400 -3.0052 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -0.9305 -3.2586 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -4.9866 -3.2654 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -5.6674 -2.4335 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -4.1588 -2.9447 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 5.3346 -3.0356 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 4.1643 -1.1992 2.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 3.5840 0.7610 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 4.7478 -1.0954 -2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 1.0902 -1.3282 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 1.7412 -0.4651 3.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -1.1291 -0.1193 2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -0.0741 -1.7401 4.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -1.7772 -1.4527 4.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -0.7597 -2.4016 3.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -0.9641 2.0112 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -0.8422 1.7962 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -2.7801 -2.6076 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -3.7269 -5.3095 -1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -5.5497 -4.8204 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -6.3907 -4.7317 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -3.1800 3.0641 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- -2.4077 3.6666 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- -0.4031 4.1858 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- -1.8454 5.7893 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- -0.8339 6.3881 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- -3.3915 7.1660 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- -2.5325 7.1945 -2.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- -4.7573 6.1656 -2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- -4.4080 4.9844 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- -3.3332 5.1715 -4.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- -3.9441 3.7772 -3.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- -1.2055 4.9048 -3.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- -1.7015 3.2367 -3.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 6.0601 -4.8756 0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 7.4381 -3.7436 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 7.2204 -4.9776 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 6.5343 -2.8367 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- -3.1439 0.9622 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 1.2834 3.0500 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- 4.0715 -4.0674 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  2 16 1 0
93
  30 2 1 0
@@ -138,7 +138,7 @@
138
  2 45 1 0
139
  4 46 1 0
140
  4 47 1 0
141
- 5 48 1 6
142
  6 49 1 0
143
  6 50 1 0
144
  8 51 1 0
@@ -151,7 +151,7 @@
151
  15 58 1 0
152
  15 59 1 0
153
  15 60 1 0
154
- 16 61 1 1
155
  17 62 1 6
156
  18 63 1 6
157
  19 64 1 6
@@ -173,7 +173,7 @@
173
  28 80 1 0
174
  28 81 1 0
175
  28 82 1 0
176
- 29 83 1 6
177
  31 84 1 0
178
  34 85 1 0
179
  39 86 1 0
 
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
+ 4.7517 3.6232 -2.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 0.8677 0.8907 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -3.2013 -0.3153 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -3.9347 -3.2984 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -4.5706 -2.7570 2.0989 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -3.3500 -3.1154 2.9241 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 4.0337 -2.1689 2.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 2.7961 -2.5026 1.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 2.4479 -2.0450 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 3.3261 -1.2203 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 4.5712 -0.8954 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 4.9118 -1.3572 1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 3.0925 1.9965 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 3.6494 2.6153 -2.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 2.5625 3.3012 -3.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.3173 0.8236 -1.7107 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ -1.6487 1.3998 -1.1368 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ -4.3232 -2.1068 0.7594 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ -5.1263 -4.1135 1.7212 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ -3.8153 -4.3729 3.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -1.5975 2.8600 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -1.0208 3.8889 -1.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -1.8050 3.9834 -2.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -3.1705 4.6470 -2.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -3.0496 6.0221 -2.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.2758 5.9675 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -0.9196 5.2833 -0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 3.5570 -3.6464 4.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 4.4617 -2.6280 3.9085 C 0 0 1 0 0 0 0 0 0 0 0 0
34
+ 2.1821 0.8503 -1.4494 N 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -2.1755 0.5612 -0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 1.8715 -1.5636 -2.1775 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 4.1455 -0.5111 -2.4028 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -0.5676 -0.5376 -2.0926 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -3.9287 -0.3774 -1.2261 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.3049 -1.1093 0.8490 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -4.6101 -4.4469 0.4272 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -4.6872 -5.0471 2.7107 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 5.7709 -3.1913 3.8048 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.9073 -0.6835 -1.6760 S 0 0 0 0 0 6 0 0 0 0 0 0
45
+ 5.1764 4.0559 -3.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 4.3661 4.4421 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 5.5662 3.1402 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 0.8050 0.0687 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 0.8204 1.8074 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -2.8549 -3.4864 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -4.2310 -3.1629 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -5.2696 -2.1866 2.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -3.0522 -2.3279 3.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -2.4852 -3.3446 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 2.0878 -3.1414 2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 1.4971 -2.3482 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 5.2894 -0.3059 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 5.8901 -1.1061 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 3.9092 1.6648 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 2.5705 2.7776 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 4.0966 1.8377 -3.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 2.9814 3.6949 -4.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 1.7668 2.6021 -3.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 2.1173 4.1392 -2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -0.0685 1.3644 -2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -2.3830 1.3460 -1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -5.2692 -1.6725 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -6.2194 -4.1243 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -2.9890 -5.0329 3.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -4.3908 -4.1334 4.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -1.0206 2.9082 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -2.6157 3.1511 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 0.0011 3.5773 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -1.9271 2.9968 -3.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -1.2163 4.5764 -3.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -3.8256 4.0085 -2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -3.6516 4.7499 -3.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -2.5402 6.7058 -2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -4.0488 6.4359 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -2.1263 6.9854 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -2.8700 5.4389 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -0.2833 5.9178 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -0.4183 5.2162 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 3.9733 -3.9322 5.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 2.5517 -3.2476 4.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 3.4789 -4.5691 4.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 4.5341 -1.7388 4.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ -1.6402 0.4039 0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 0.2753 -0.9339 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 6.0367 -3.4806 4.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  2 16 1 0
93
  30 2 1 0
 
138
  2 45 1 0
139
  4 46 1 0
140
  4 47 1 0
141
+ 5 48 1 1
142
  6 49 1 0
143
  6 50 1 0
144
  8 51 1 0
 
151
  15 58 1 0
152
  15 59 1 0
153
  15 60 1 0
154
+ 16 61 1 6
155
  17 62 1 6
156
  18 63 1 6
157
  19 64 1 6
 
173
  28 80 1 0
174
  28 81 1 0
175
  28 82 1 0
176
+ 29 83 1 1
177
  31 84 1 0
178
  34 85 1 0
179
  39 86 1 0
6oxs/6oxs_input_conf_6.sdf CHANGED
@@ -2,92 +2,92 @@
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
- 4.7143 3.4212 -2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 0.7483 0.8740 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -3.2508 -0.2644 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -3.8544 -3.2491 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -4.4844 -2.8010 2.0535 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- -3.2294 -3.1049 2.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 3.9763 -2.1439 2.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 2.7014 -2.4526 2.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 2.3106 -2.0364 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 3.1861 -1.2812 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 4.4673 -0.9858 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 4.8491 -1.4030 1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.0054 1.8851 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 3.5739 2.4462 -2.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 2.5050 3.1501 -3.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.4382 0.8983 -1.7290 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- -1.7442 1.5048 -1.1298 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- -4.3007 -2.1074 0.7270 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- -4.9573 -4.1799 1.6512 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- -3.6098 -4.4004 3.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -1.6351 2.9527 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -1.0376 3.9846 -1.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -1.8148 4.1111 -2.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -3.1736 4.7860 -2.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -3.0405 6.1483 -2.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- -2.2683 6.0670 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -0.9201 5.3686 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 3.5477 -3.5054 4.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 4.4514 -2.5532 3.9352 C 0 0 1 0 0 0 0 0 0 0 0 0
34
- 2.0535 0.7641 -1.4749 N 0 0 0 0 0 0 0 0 0 0 0 0
35
- -2.2812 0.6682 -0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- 1.6319 -1.6641 -2.0807 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- 3.9293 -0.7041 -2.4414 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- -0.7412 -0.4320 -2.1737 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -3.9362 -0.3832 -1.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -3.3464 -1.0496 0.8348 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.4088 -4.4594 0.3593 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -4.4726 -5.1012 2.6287 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 5.7313 -3.1718 3.8020 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 2.7171 -0.8020 -1.6594 S 0 0 0 0 0 6 0 0 0 0 0 0
45
- 5.1447 3.8183 -3.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 4.3638 4.2667 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 5.5162 2.9196 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 0.6359 0.0391 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 0.7587 1.7782 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -2.7639 -3.3485 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -4.2097 -3.1220 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -5.2049 -2.2899 2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -2.9635 -2.3158 3.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -2.3667 -3.2719 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 1.9951 -3.0399 2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 1.3297 -2.3201 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 5.1812 -0.4526 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 5.8541 -1.1737 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 3.8158 1.5455 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 2.5162 2.7009 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 3.9878 1.6368 -3.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 2.9355 3.5387 -4.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 1.7012 2.4616 -3.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 2.0679 3.9942 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -0.1654 1.4674 -2.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -2.4935 1.4878 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -5.2746 -1.7176 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -6.0481 -4.2539 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -2.7423 -5.0213 3.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -4.1724 -4.2097 4.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -1.0443 2.9628 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- -2.6386 3.2713 -0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- -0.0197 3.6598 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- -1.9464 3.1345 -3.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- -1.2165 4.7083 -3.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- -3.8388 4.1440 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- -3.6472 4.9121 -3.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- -2.5249 6.8390 -2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- -4.0364 6.5679 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- -2.1073 7.0785 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- -2.8696 5.5364 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- -0.2747 6.0043 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- -0.4221 5.2804 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 4.0003 -3.7569 5.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 2.5637 -3.0664 4.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 3.4136 -4.4524 4.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 4.5842 -1.6369 4.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- -1.7719 0.5505 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 0.0965 -0.8824 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- 6.0770 -3.3198 4.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  2 16 1 0
93
  30 2 1 0
@@ -151,10 +151,10 @@
151
  15 58 1 0
152
  15 59 1 0
153
  15 60 1 0
154
- 16 61 1 6
155
  17 62 1 6
156
- 18 63 1 6
157
- 19 64 1 6
158
  20 65 1 0
159
  20 66 1 0
160
  21 67 1 0
 
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
+ -0.9018 -0.2049 4.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 0.8078 0.5251 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -2.4050 -0.1445 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -4.9142 -2.3491 -2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -3.5448 -3.0022 -0.2045 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -2.3115 -3.6789 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 5.5628 -1.8728 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 5.1296 -0.5969 -0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 4.3392 0.1830 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 3.9603 -0.3199 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 4.4224 -1.5675 1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 5.2109 -2.3421 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 0.9390 -1.1038 2.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 0.4321 -0.9516 3.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 0.2796 -2.3360 4.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.1984 1.6873 0.7231 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ -1.0157 1.9160 -0.5817 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ -4.0583 -1.7616 -0.9120 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ -4.6691 -4.0054 -0.4201 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ -2.8524 -4.8885 -1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -2.1317 2.9632 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -2.8482 3.4539 -1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -1.8616 4.1773 -2.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.5525 5.2342 -3.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -3.1981 6.3218 -2.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -3.7126 5.8108 -1.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -4.0669 4.3320 -1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 5.9168 -2.8672 -2.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 6.4405 -2.7291 -1.4620 C 0 0 1 0 0 0 0 0 0 0 0 0
34
+ 1.3861 0.1964 1.9510 N 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -1.5684 0.7088 -1.1934 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 3.0841 2.0596 1.8056 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 3.3508 0.3053 3.5969 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 0.5075 2.9116 0.9873 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.5559 -0.2119 0.6687 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.0477 -0.9081 -1.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -5.5371 -3.4979 -1.4441 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -4.0613 -5.2292 -0.8378 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 7.7621 -2.1968 -1.5140 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.9881 0.6824 2.2482 S 0 0 0 0 0 6 0 0 0 0 0 0
45
+ -1.6693 -0.7036 3.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -0.7887 0.8208 3.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -1.2667 -0.1568 5.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 1.5969 0.8128 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 0.3466 -0.3709 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -5.6765 -1.6488 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -4.3154 -2.6523 -2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -3.3804 -2.8024 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -1.6810 -4.0212 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -1.6860 -3.0468 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 5.4150 -0.1852 -1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 4.0376 1.1787 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 4.1861 -1.9405 2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 5.5664 -3.3109 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 1.7622 -1.8221 2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 0.1392 -1.5404 1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 1.1526 -0.3892 4.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 1.2497 -2.8340 4.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -0.1290 -2.2591 5.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -0.3876 -2.9765 4.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -0.8727 1.5170 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -0.3210 2.3218 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -4.7217 -1.1927 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -5.2625 -4.1848 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -2.1608 -5.7343 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -3.0846 -4.6582 -2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -1.7128 3.8329 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -2.8751 2.5284 0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -3.2457 2.5789 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -1.3750 3.4423 -3.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -1.0642 4.6610 -1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -3.3180 4.7526 -4.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -1.8358 5.6910 -4.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -4.0219 6.7736 -3.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -2.4750 7.1240 -2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -4.5853 6.3968 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -2.9496 5.9737 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -4.5172 4.0130 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -4.8391 4.1883 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 5.9390 -1.9139 -3.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 4.8903 -3.2488 -2.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 6.5514 -3.5528 -3.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 6.5216 -3.7351 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ -1.6959 0.7092 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 1.2902 2.7093 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 7.7298 -1.2809 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  2 16 1 0
93
  30 2 1 0
 
151
  15 58 1 0
152
  15 59 1 0
153
  15 60 1 0
154
+ 16 61 1 1
155
  17 62 1 6
156
+ 18 63 1 1
157
+ 19 64 1 1
158
  20 65 1 0
159
  20 66 1 0
160
  21 67 1 0
6oxs/6oxs_input_conf_7.sdf CHANGED
@@ -2,92 +2,92 @@
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
- 1.6831 -2.2326 -3.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 1.2784 -0.1261 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -3.1477 -0.4663 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -4.5202 -2.9576 -1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -6.4389 -2.0548 -0.7354 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- -6.4724 -2.7647 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 6.3900 1.4245 0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 6.4095 0.3079 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 5.4333 -0.6848 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 4.4123 -0.5551 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 4.3980 0.5269 1.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 5.3825 1.5134 1.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 2.4909 -1.6553 -1.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1.2960 -2.1545 -2.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 0.7956 -3.5219 -1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.1286 -0.4727 0.6008 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- -1.1481 0.6472 0.2501 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- -5.0837 -1.6396 -1.2521 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- -6.8410 -3.1515 -1.6969 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- -7.6165 -3.7380 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -0.9735 1.9110 1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -1.9129 3.0832 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -1.6946 3.5872 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -2.5632 4.8030 -1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -2.3580 5.9251 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- -2.5908 5.4406 1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -1.7173 4.2325 1.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 8.7208 2.0965 1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 7.4530 2.5001 0.7520 C 0 0 1 0 0 0 0 0 0 0 0 0
34
- 2.0723 -1.3817 -0.1018 N 0 0 0 0 0 0 0 0 0 0 0 0
35
- -2.5061 0.1313 0.3813 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- 3.7582 -3.0760 0.8174 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.4340 -1.6126 2.3841 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- -0.1147 -0.6618 2.0209 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -2.7436 -0.4906 -1.8147 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -4.3000 -1.0278 -0.2252 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -5.6376 -3.7653 -2.1749 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -7.6471 -4.0864 -0.9755 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 7.7506 2.7456 -0.6209 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 3.1526 -1.8041 1.1399 S 0 0 0 0 0 6 0 0 0 0 0 0
45
- 0.8281 -2.5431 -4.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 2.4940 -2.9539 -3.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 2.0163 -1.2544 -4.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 1.7884 0.5537 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 1.2120 0.3979 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -3.9540 -3.4960 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -3.8614 -2.8107 -2.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -7.1566 -1.2258 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -6.6315 -2.0880 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -5.5473 -3.3214 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 7.1934 0.2159 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 5.4841 -1.5452 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 3.6246 0.6127 2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 5.3573 2.3568 2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 3.2835 -2.4098 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 2.9078 -0.7391 -1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 0.4663 -1.4426 -2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 0.5115 -3.5007 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -0.0846 -3.8253 -2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 1.5584 -4.2980 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -0.4691 -1.4167 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -1.0011 0.9083 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -5.2331 -0.9347 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -7.4006 -2.7721 -2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -8.5760 -3.2724 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -7.5025 -4.6468 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- 0.0645 2.2571 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- -1.1456 1.6578 2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- -2.9519 2.7398 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- -1.9339 2.7999 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- -0.6379 3.8484 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- -3.6189 4.5044 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- -2.3328 5.1691 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- -1.3370 6.3171 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- -3.0392 6.7541 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- -3.6488 5.1796 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- -2.3752 6.2533 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- -1.9576 3.8871 2.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- -0.6628 4.5405 1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 8.5152 1.8718 2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 9.4610 2.9041 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 9.1914 1.2194 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 7.0666 3.4410 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- -2.8529 -0.0904 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 0.6802 -1.1969 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- 8.5894 3.2377 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  2 16 1 0
93
  30 2 1 0
@@ -138,7 +138,7 @@
138
  2 45 1 0
139
  4 46 1 0
140
  4 47 1 0
141
- 5 48 1 1
142
  6 49 1 0
143
  6 50 1 0
144
  8 51 1 0
@@ -151,7 +151,7 @@
151
  15 58 1 0
152
  15 59 1 0
153
  15 60 1 0
154
- 16 61 1 6
155
  17 62 1 6
156
  18 63 1 6
157
  19 64 1 6
 
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
+ 4.4957 -0.1344 -3.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 1.0990 0.6548 -1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -2.0480 -0.3847 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -1.8203 -3.1925 2.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -3.9001 -2.3553 1.3190 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -4.3551 -1.3384 2.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 3.7463 -3.2754 1.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 2.4254 -2.8403 2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 2.0329 -1.5503 1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.9629 -0.6885 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 4.2797 -1.1023 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 4.6609 -2.3914 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 3.3646 1.7964 -1.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 3.7614 1.2005 -3.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 4.6414 2.1945 -3.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.2346 1.9449 -1.6731 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ -1.2654 1.7077 -1.3358 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ -2.4275 -2.3615 0.9524 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ -4.0817 -3.7012 2.0041 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ -4.5825 -2.1462 3.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -2.0313 3.0106 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -2.0978 4.1030 -2.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -2.7664 3.6409 -3.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -4.2727 3.4351 -3.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -4.9617 4.6866 -2.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -4.3266 5.1771 -1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -2.8166 5.3600 -1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 3.3277 -5.4474 3.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 4.2376 -4.6509 2.2230 C 0 0 1 0 0 0 0 0 0 0 0 0
34
+ 2.4452 0.9138 -1.0570 N 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -1.4088 0.8144 -0.1869 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 3.6080 1.8296 1.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 1.1622 1.2038 1.1442 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 0.3825 2.5458 -2.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.6803 -0.7993 -1.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -1.8311 -1.0668 0.8981 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.7843 -4.2028 2.3657 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -4.8737 -3.4719 3.1709 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 4.4605 -5.3990 1.0279 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.5100 0.9835 0.6470 S 0 0 0 0 0 6 0 0 0 0 0 0
45
+ 3.8672 -0.8727 -2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 5.4166 -0.0144 -2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 4.7634 -0.5512 -4.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 0.6460 -0.1577 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 1.2163 0.2448 -2.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.6196 -2.5999 2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -0.8769 -3.6599 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -4.5272 -2.2536 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -5.3134 -0.9115 2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -3.6723 -0.4999 2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 1.6853 -3.4960 2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 1.0091 -1.2298 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 5.0058 -0.4299 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 5.6844 -2.7147 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 2.8966 2.7794 -1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 4.2883 1.9530 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 2.8674 1.0262 -3.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 5.5698 2.3994 -3.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 4.9089 1.8132 -4.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 4.1171 3.1446 -4.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 0.6314 2.6759 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -1.7450 1.2361 -2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -2.2771 -2.9024 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -4.5741 -4.4454 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -3.6845 -2.1735 4.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -5.4148 -1.7642 4.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -3.0495 2.7299 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -1.5796 3.4499 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -1.0712 4.4102 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -2.5910 4.4046 -4.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -2.3059 2.7225 -3.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -4.4721 2.5862 -2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -4.6996 3.1757 -4.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -4.9059 5.4819 -3.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -6.0249 4.4808 -2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -4.7830 6.1301 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -4.5430 4.4676 -0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -2.6317 6.1883 -2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -2.3868 5.6655 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 3.8113 -6.3863 3.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 3.0900 -4.8872 4.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 2.3917 -5.7272 2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 5.2065 -4.5333 2.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ -0.8351 0.9836 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -0.0312 1.9569 -3.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 4.6733 -6.3108 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  2 16 1 0
93
  30 2 1 0
 
138
  2 45 1 0
139
  4 46 1 0
140
  4 47 1 0
141
+ 5 48 1 6
142
  6 49 1 0
143
  6 50 1 0
144
  8 51 1 0
 
151
  15 58 1 0
152
  15 59 1 0
153
  15 60 1 0
154
+ 16 61 1 1
155
  17 62 1 6
156
  18 63 1 6
157
  19 64 1 6
6oxs/6oxs_input_conf_8.sdf CHANGED
@@ -2,92 +2,92 @@
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
- 4.9579 1.5334 -3.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 0.9912 0.5550 -1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -2.1846 -0.8952 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -1.8920 -2.9304 1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -4.2298 -2.6974 1.6151 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- -4.4086 -1.6348 2.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 3.6036 -3.2440 1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 4.5346 -2.1881 1.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 4.1332 -0.8754 1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 2.7863 -0.6009 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.8396 -1.6229 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 2.2493 -2.9366 1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.4874 0.8829 -1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 3.7690 1.9543 -2.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 4.0624 3.3127 -1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.1117 1.6329 -1.5974 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- -1.4272 1.0570 -2.1884 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- -3.1064 -2.4894 0.6277 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- -3.7649 -3.8998 2.4108 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- -4.8557 -2.4579 3.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -2.2816 2.0543 -3.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -3.1697 3.0787 -2.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -3.9951 3.9077 -3.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -3.3579 5.2605 -3.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -3.2533 6.1195 -2.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- -3.1146 5.2951 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -2.3901 3.9791 -1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 3.0958 -5.7775 1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 4.1066 -4.6473 2.0318 C 0 0 1 0 0 0 0 0 0 0 0 0
34
- 2.2063 1.1621 -0.8155 N 0 0 0 0 0 0 0 0 0 0 0 0
35
- -2.2494 0.4185 -1.1620 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- 0.9273 1.2297 1.4036 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- 3.3401 1.9512 1.3310 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 0.4100 2.6779 -2.4280 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -1.4649 -1.7298 -1.3594 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -3.0430 -1.1321 0.1889 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -2.3351 -3.9537 2.3298 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -4.1955 -3.7222 3.7614 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 5.2114 -4.9072 1.1622 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 2.2737 1.0747 0.8944 S 0 0 0 0 0 6 0 0 0 0 0 0
45
- 5.1617 2.2840 -4.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 4.7517 0.5840 -3.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 5.8667 1.4057 -2.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 0.6411 -0.3051 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 1.2599 0.1869 -2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -1.0964 -3.3336 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -1.4679 -2.1090 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -5.1935 -2.8758 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -5.1335 -0.8632 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -3.4631 -1.1328 2.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 5.5899 -2.3960 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 4.8770 -0.0815 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 0.7835 -1.4101 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 1.4840 -3.7097 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 4.3299 0.8644 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 3.4440 -0.1152 -1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 2.8989 2.0603 -3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 4.2490 4.0754 -2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 3.2223 3.6613 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 4.9453 3.2657 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -0.3216 2.0826 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -1.1359 0.2714 -2.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -3.2624 -3.1647 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -4.1626 -4.8437 2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -5.9358 -2.6361 3.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -4.6018 -1.9932 4.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -1.6420 2.5810 -3.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- -2.9572 1.4425 -3.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- -3.9039 2.5086 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- -5.0005 4.0757 -2.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- -4.1370 3.3532 -4.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- -2.3540 5.1048 -3.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- -3.9258 5.8015 -4.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- -2.3909 6.7899 -2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- -4.1317 6.7676 -2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- -4.1100 5.0834 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- -2.5785 5.8806 -0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- -1.3998 4.2177 -1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- -2.2408 3.4511 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 3.5673 -6.7500 2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 2.7067 -5.8085 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 2.2528 -5.6762 2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 4.4819 -4.6654 3.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- -2.7943 0.9920 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 1.2202 2.9736 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- 5.5641 -5.7811 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  2 16 1 0
93
  30 2 1 0
@@ -173,7 +173,7 @@
173
  28 80 1 0
174
  28 81 1 0
175
  28 82 1 0
176
- 29 83 1 1
177
  31 84 1 0
178
  34 85 1 0
179
  39 86 1 0
 
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
+ 4.5374 3.1501 3.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 1.1322 0.8191 0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -2.9266 -0.9862 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -5.5705 -3.4181 0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -5.2703 -2.3687 -1.3945 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -6.1307 -1.1115 -1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 6.2832 -1.0215 -1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 4.9540 -1.0227 -1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 3.8887 -1.0540 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 4.1447 -1.0643 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 5.4594 -1.1142 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 6.5211 -1.0903 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 2.7158 1.4947 2.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 4.0091 2.1164 2.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 3.8332 2.7796 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.2791 0.3936 1.3998 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ -1.3836 0.8989 0.4325 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ -4.5186 -2.6990 -0.1183 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ -6.2652 -3.5122 -1.5092 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ -7.5521 -1.6225 -1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -1.6677 2.4123 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -2.3963 3.0842 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -3.7498 2.4592 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -4.5129 3.3062 -1.9957 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -3.6035 4.0210 -2.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.2767 3.2976 -3.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -1.4945 3.1966 -1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 8.5865 -0.1101 -1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 7.4178 -1.0207 -2.0259 C 0 0 1 0 0 0 0 0 0 0 0 0
34
+ 2.1446 0.4216 1.9579 N 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -2.6073 0.1454 0.6922 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 1.8055 -2.0258 1.3725 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 3.3413 -1.3863 3.2646 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -0.5359 0.8793 2.7276 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.3384 -1.4040 -0.9763 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -4.0139 -1.5596 0.5774 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -6.3585 -4.1584 -0.2322 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -7.5194 -2.9380 -1.8742 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 7.9120 -2.3486 -2.1868 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.7913 -1.1364 1.9487 S 0 0 0 0 0 6 0 0 0 0 0 0
45
+ 4.7296 2.6880 4.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 3.8193 3.9629 3.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 5.4768 3.5883 2.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 1.3674 0.3829 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 1.1742 1.9037 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -6.2161 -2.7227 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -5.1271 -4.1023 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -4.5866 -2.3314 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -5.9074 -0.3902 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -5.9914 -0.5905 -2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 4.7398 -1.0156 -2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 2.8700 -1.0890 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 5.6697 -1.1751 2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 7.5386 -1.1426 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 1.9589 2.2775 2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 2.8910 1.0914 3.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 4.7757 1.3445 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 3.5676 2.0484 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 4.7631 3.2601 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 3.0528 3.5470 0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -0.3306 -0.6992 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -1.0610 0.6669 -0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -3.7081 -3.4098 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -5.9777 -4.2591 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -8.2532 -1.0007 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -7.9018 -1.6854 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -2.2620 2.5891 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -0.7286 2.9568 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -2.6034 4.1139 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -4.3693 2.3338 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -3.5991 1.4621 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -5.2197 2.6590 -2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -5.1217 4.0568 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -4.1211 4.1200 -3.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -3.4089 5.0427 -2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -2.4684 2.2889 -3.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -1.6669 3.8084 -3.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -0.8001 2.3543 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -0.8652 4.0891 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 8.2547 0.9134 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 9.3080 -0.0805 -2.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 9.1376 -0.4856 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 7.0339 -0.6973 -3.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ -3.0737 0.2705 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 0.1426 0.4528 3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 7.2112 -2.9621 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  2 16 1 0
93
  30 2 1 0
 
173
  28 80 1 0
174
  28 81 1 0
175
  28 82 1 0
176
+ 29 83 1 6
177
  31 84 1 0
178
  34 85 1 0
179
  39 86 1 0
6oxs/6oxs_input_conf_9.sdf CHANGED
@@ -2,92 +2,92 @@
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
- 4.7706 3.3015 -1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 1.0101 1.3264 1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -2.4544 -0.5078 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -3.0153 -3.9052 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -4.9925 -2.6580 0.3127 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- -5.4961 -2.1926 1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 5.1292 -2.3497 1.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 5.4940 -1.7810 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 4.5341 -1.1934 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 3.1973 -1.1550 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 2.8111 -1.7393 1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 3.7784 -2.3265 2.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.0329 2.0268 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 3.5657 2.3644 -1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 2.5075 3.0087 -2.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.1925 2.2726 0.8608 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- -1.3117 1.6831 -0.0435 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- -3.4990 -2.6103 0.0609 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- -5.2931 -4.1485 0.2905 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- -5.8357 -3.4688 2.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -2.4633 2.6896 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -2.2176 3.7349 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -3.4224 4.6975 -1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -4.3978 4.2777 -2.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -3.7355 4.2501 -4.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- -2.2356 3.9524 -3.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -1.8816 3.0645 -2.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 6.5342 -4.4088 2.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 6.1596 -3.0246 2.8756 C 0 0 1 0 0 0 0 0 0 0 0 0
34
- 1.8079 1.1612 -0.1897 N 0 0 0 0 0 0 0 0 0 0 0 0
35
- -1.8688 0.4780 0.5653 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- 0.7183 -1.1513 -0.4650 O 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.5173 -0.4513 -2.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 0.2927 3.5194 0.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -2.6040 -0.5001 -1.3828 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -2.8722 -1.4805 0.6719 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.0554 -4.8607 0.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -6.1664 -4.4111 1.3937 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 7.3430 -2.2284 2.9596 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 1.9618 -0.4615 -0.7396 S 0 0 0 0 0 6 0 0 0 0 0 0
45
- 4.4917 4.2504 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 5.5604 2.8379 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 5.1964 3.5268 -2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 0.6596 0.3670 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 1.6639 1.7467 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -2.8405 -3.8108 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -2.0814 -4.2565 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -5.5277 -2.1104 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -4.8075 -1.5594 2.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -6.4131 -1.6084 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 6.5339 -1.8120 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 4.8330 -0.7838 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 1.7641 -1.7659 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 3.4651 -2.7859 3.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 3.8163 1.5614 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 2.8017 2.9709 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 3.9260 1.4557 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 2.1505 3.9563 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 2.9218 3.2145 -3.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 1.6454 2.3475 -2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -0.6258 2.4820 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -0.8726 1.3867 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -3.3165 -2.6700 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -5.7652 -4.4835 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -6.6723 -3.3452 3.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -4.9788 -3.8501 2.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -2.7051 3.2044 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- -3.3723 2.1378 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- -1.3663 4.3586 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- -3.0507 5.7024 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- -3.9442 4.7867 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- -4.7936 3.2825 -2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- -5.2590 4.9549 -2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- -4.2416 3.4977 -4.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- -3.8861 5.2130 -4.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- -1.9237 3.4773 -4.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- -1.6752 4.8940 -3.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- -2.4177 2.1118 -2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- -0.8112 2.8291 -2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 7.0426 -4.3496 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 7.2358 -4.8934 3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 5.6525 -5.0510 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 5.7696 -3.1128 3.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- -2.0187 0.4138 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 0.6484 3.3190 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- 7.0560 -1.3074 3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  2 16 1 0
93
  30 2 1 0
@@ -151,7 +151,7 @@
151
  15 58 1 0
152
  15 59 1 0
153
  15 60 1 0
154
- 16 61 1 1
155
  17 62 1 6
156
  18 63 1 6
157
  19 64 1 6
 
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
+ 1.8781 4.5242 1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 0.7662 1.4710 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -2.1083 -0.7919 -0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -1.6716 -3.4771 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -3.9374 -3.2215 1.4669 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -3.8734 -2.6003 2.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 2.6809 -3.6838 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 3.1153 -2.8109 -0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 3.2113 -1.4361 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.8605 -0.9236 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 2.3864 -1.7657 1.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 2.2942 -3.1393 1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 2.8124 2.8668 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 3.1303 3.9406 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 3.9324 5.0717 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.1505 1.3407 -1.3890 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ -1.4069 1.4614 -1.3752 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ -2.9351 -2.7360 0.4488 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ -3.4947 -4.6470 1.7214 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ -4.2759 -3.7671 3.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -1.9203 2.8905 -1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -1.4398 4.0074 -2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -1.7786 3.6883 -3.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -1.8253 4.9479 -4.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -2.9093 5.9181 -3.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -3.2257 5.7960 -2.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -2.0016 5.3760 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 1.2560 -5.6884 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.6448 -5.1863 0.2029 C 0 0 1 0 0 0 0 0 0 0 0 0
34
+ 2.2520 1.5920 -0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -2.0416 0.5546 -0.4113 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 2.4571 1.1265 2.4571 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 4.5304 1.0537 1.0119 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 0.5866 0.1208 -2.0064 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -1.5990 -1.4206 -1.4661 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -2.8050 -1.3161 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.0865 -4.7168 1.4559 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -3.7800 -4.9492 3.0888 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 3.5587 -5.5703 -0.8232 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 3.1183 0.8027 1.2080 S 0 0 0 0 0 6 0 0 0 0 0 0
45
+ 1.1674 4.8852 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 1.3799 3.7830 1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 2.1381 5.3661 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 0.3490 2.3323 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 0.4962 0.5791 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.0269 -3.6847 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -1.0797 -2.9175 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -4.9687 -3.1706 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -2.8575 -2.2808 3.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -4.5358 -1.7376 2.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 3.4097 -3.2045 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 3.5758 -0.7770 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 2.1190 -1.3694 2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 1.9443 -3.7914 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 2.1456 3.2943 -1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 3.7269 2.6065 -1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 3.7602 3.5230 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 4.2253 5.8233 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 3.3475 5.5721 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 4.8489 4.6803 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 0.5460 2.1199 -2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -1.7724 1.1423 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -3.2641 -3.0721 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -4.0029 -5.3694 1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -5.3672 -3.8515 3.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -3.8675 -3.6943 4.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -1.6557 3.1638 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -3.0188 2.8700 -1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -0.3501 4.0865 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -2.7475 3.1782 -3.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -1.0342 2.9951 -3.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -0.8487 5.4460 -4.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -1.9988 4.6893 -5.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -3.8328 5.7569 -4.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -2.5877 6.9420 -4.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -4.0250 5.0590 -2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -3.6157 6.7511 -2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -1.2225 6.1382 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -2.2434 5.3700 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 1.2720 -6.7690 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 0.9011 -5.2233 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 0.5317 -5.4826 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 2.9882 -5.6750 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ -2.4940 0.9206 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -0.0649 -0.5863 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 3.5671 -6.5423 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  2 16 1 0
93
  30 2 1 0
 
151
  15 58 1 0
152
  15 59 1 0
153
  15 60 1 0
154
+ 16 61 1 6
155
  17 62 1 6
156
  18 63 1 6
157
  19 64 1 6
6oxt/6oxt_input_conf_0.sdf CHANGED
@@ -2,95 +2,95 @@
2
  RDKit 3D
3
 
4
  89 92 0 0 0 0 0 0 0 0999 V2000
5
- -0.0572 -0.7032 -0.2049 C 0 0 1 0 0 0 0 0 0 0 0 0
6
- -1.4096 -1.4007 0.1141 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -3.2134 0.2327 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -5.2588 1.3389 0.9085 C 0 0 1 0 0 0 0 0 0 0 0 0
9
- -4.8796 2.8119 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -7.2090 2.6812 0.9140 C 0 0 1 0 0 0 0 0 0 0 0 0
11
- -8.1416 2.3040 -1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.4900 -2.7997 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 6.9107 0.3990 0.2982 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- 5.7970 -0.0582 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 4.4301 -0.2431 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 4.2253 0.7594 1.1169 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 5.2634 0.5471 2.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 6.5850 -0.0383 1.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 1.5598 2.5998 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.1484 0.5753 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -6.6790 1.3629 0.3980 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -6.8673 1.4935 -1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.7937 -3.5210 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -3.6709 -3.8312 -1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -4.8880 -4.4677 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -5.2392 -4.7979 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -4.3697 -4.5051 1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -3.1530 -3.8701 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 8.7477 0.4418 -1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- -0.1096 3.3970 -3.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 1.4788 2.9584 -1.2963 C 0 0 2 0 0 0 0 0 0 0 0 0
32
- 0.0892 2.7099 -1.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 2.5867 2.2803 -2.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 8.3138 -0.0889 -0.1209 C 0 0 2 0 0 0 0 0 0 0 0 0
35
- 1.5523 1.1238 0.4848 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- -2.5648 -0.5909 -0.2884 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.4108 1.6843 2.8298 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 2.2703 -0.7236 2.1111 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- 1.0138 -1.6439 -0.0346 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -2.7723 0.6361 1.6417 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.4316 0.5276 0.0712 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -6.0931 3.5691 1.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- -8.1479 3.1736 -0.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 8.3390 -1.5151 -0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.5613 0.6658 1.8124 S 0 0 0 0 0 6 0 0 0 0 0 0
46
- -0.0356 -0.4316 -1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -1.4646 -1.5507 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -5.2663 0.9534 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -4.3985 3.1076 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -4.1984 3.0739 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -7.6972 2.5925 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -9.0227 1.6568 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -8.2083 2.8956 -2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -0.6748 -3.4448 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -1.3594 -2.6865 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 6.9316 1.4975 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 5.7072 0.6965 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 6.0661 -0.9925 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 3.6469 -0.1593 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 4.3569 -1.2648 0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 4.3387 1.7795 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 4.8748 -0.1062 3.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 5.4554 1.5143 2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 6.5285 -1.1338 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 7.3869 0.2576 2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 0.7522 3.0906 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 2.4927 3.0359 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -0.0434 0.3631 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -0.5862 1.3317 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -7.2688 0.5105 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -6.0466 2.0523 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- -6.9473 0.5286 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- -3.4129 -3.5905 -2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- -5.5638 -4.7060 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- -6.1871 -5.2924 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- -4.6375 -4.7730 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- -2.4844 -3.6579 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 8.0799 0.1010 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 8.7753 1.5346 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 9.7461 0.0682 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 0.0275 4.4799 -3.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- -1.1279 3.2145 -3.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 0.5854 3.0212 -4.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 1.6622 4.0413 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- -0.0795 1.6367 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- -0.6862 3.0754 -1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 3.5616 2.4116 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 2.6650 2.7087 -3.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 2.3932 1.2091 -2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- 9.0457 0.2377 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
91
- -3.1535 -0.9239 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
92
- 1.3760 -1.5370 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
93
- 9.2358 -1.7908 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
94
  1 2 1 0
95
  16 1 1 0
96
  1 35 1 0
@@ -145,7 +145,7 @@
145
  7 49 1 0
146
  8 50 1 0
147
  8 51 1 0
148
- 9 52 1 1
149
  10 53 1 0
150
  10 54 1 0
151
  11 55 1 0
@@ -179,7 +179,7 @@
179
  29 83 1 0
180
  29 84 1 0
181
  29 85 1 0
182
- 30 86 1 1
183
  32 87 1 0
184
  35 88 1 0
185
  40 89 1 0
 
2
  RDKit 3D
3
 
4
  89 92 0 0 0 0 0 0 0 0999 V2000
5
+ -0.2699 -2.5875 0.1259 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ -1.7797 -2.4012 0.4570 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -2.4243 -0.0169 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -3.4708 2.0761 0.7277 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ -2.3307 3.0780 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -4.3351 4.2636 0.5702 C 0 0 1 0 0 0 0 0 0 0 0 0
11
+ -5.3289 4.3211 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -2.5821 -3.6250 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 3.3750 3.4548 -0.0479 C 0 0 2 0 0 0 0 0 0 0 0 0
14
+ 4.3805 2.6619 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 4.0909 1.1597 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 2.6608 0.8581 -1.3252 C 0 0 2 0 0 0 0 0 0 0 0 0
17
+ 1.6502 1.6196 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 1.9322 3.1224 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 3.1051 -1.5188 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.6147 -1.4088 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -4.6334 2.8416 0.1494 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -4.7071 2.9512 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -4.0762 -3.5148 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -4.9403 -3.4929 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -6.3205 -3.3788 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -6.8516 -3.2869 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -6.0034 -3.3218 1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -4.6233 -3.4416 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 5.0055 5.3926 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 5.6061 -2.4459 2.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.2093 -2.8600 1.8026 C 0 0 2 0 0 0 0 0 0 0 0 0
32
+ 4.1500 -2.7590 3.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 3.6287 -3.9908 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 3.6285 4.9789 -0.1111 C 0 0 2 0 0 0 0 0 0 0 0 0
35
+ 2.0048 -1.5070 0.0658 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -2.3419 -1.1620 -0.0762 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 3.5125 -1.5597 -1.9617 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 1.0759 -1.0290 -2.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 0.1730 -3.8157 0.7320 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -1.8411 0.1881 1.7014 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -3.2466 0.8572 0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -2.9119 4.3845 0.7014 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -4.8415 5.1285 -0.4515 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.6528 5.6585 0.6803 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 2.3078 -0.9151 -1.4841 S 0 0 0 0 0 6 0 0 0 0 0 0
46
+ -0.1631 -2.7264 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -1.8802 -2.3707 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -3.6862 1.8797 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -1.8086 2.9980 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.5882 2.9537 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -4.7929 4.5263 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -5.0771 4.7873 -2.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -6.4228 4.2691 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -2.2425 -4.5437 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -2.3762 -3.7600 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 3.4800 3.1319 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 5.4021 2.8182 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 4.3506 3.0185 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 4.8133 0.6464 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 4.2590 0.7980 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 2.5631 1.2177 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 1.6795 1.2654 0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 0.6344 1.4522 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 1.2125 3.6110 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 1.7504 3.5159 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 4.0579 -1.3328 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 2.9491 -0.6979 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 0.1917 -0.4620 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 0.6434 -1.3834 1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -5.6014 2.4939 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -5.3023 2.1576 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -3.7134 2.9338 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -4.5475 -3.5714 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -6.9807 -3.3618 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -7.9261 -3.1937 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -6.4170 -3.2569 2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -3.9790 -3.4727 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 5.0756 6.4834 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 5.1924 5.0014 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 5.8021 5.0420 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 6.0615 -3.2269 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 6.1825 -2.3860 3.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 5.7101 -1.4841 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 2.2272 -3.1167 2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 4.1109 -3.7041 3.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 3.7672 -1.9902 3.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 3.7338 -4.9335 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 4.5792 -3.7715 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 2.8819 -4.1413 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 3.5064 5.3324 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -2.9355 -1.2000 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
92
+ 0.2489 -3.6679 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 2.7889 5.4134 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
94
  1 2 1 0
95
  16 1 1 0
96
  1 35 1 0
 
145
  7 49 1 0
146
  8 50 1 0
147
  8 51 1 0
148
+ 9 52 1 6
149
  10 53 1 0
150
  10 54 1 0
151
  11 55 1 0
 
179
  29 83 1 0
180
  29 84 1 0
181
  29 85 1 0
182
+ 30 86 1 6
183
  32 87 1 0
184
  35 88 1 0
185
  40 89 1 0
6oxt/6oxt_input_conf_1.sdf CHANGED
@@ -2,95 +2,95 @@
2
  RDKit 3D
3
 
4
  89 92 0 0 0 0 0 0 0 0999 V2000
5
- -0.6085 -1.8721 -0.5816 C 0 0 1 0 0 0 0 0 0 0 0 0
6
- -2.0591 -1.5000 -0.1685 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -3.2883 0.5796 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -4.5799 2.5300 0.3525 C 0 0 1 0 0 0 0 0 0 0 0 0
9
- -4.1446 3.1579 1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -5.5090 4.6928 0.5690 C 0 0 1 0 0 0 0 0 0 0 0 0
11
- -4.3534 5.9461 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -3.1204 -2.3702 -0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 4.5113 3.3231 0.1137 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- 3.2320 2.8987 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 2.4433 1.7798 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 3.3324 0.8827 -0.6819 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 4.0519 1.6916 -1.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 4.3060 3.1512 -1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 2.7534 -1.8959 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.4201 -1.1067 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -4.9560 3.7395 -0.4680 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -3.8160 4.5335 -1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -3.4154 -3.6824 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -4.0536 -3.7013 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -4.3187 -4.9139 1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -3.9628 -6.1188 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -3.3373 -6.1115 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -3.0665 -4.8992 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 5.2568 4.9664 1.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 2.8805 -5.0868 3.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.4391 -3.3521 1.2664 C 0 0 2 0 0 0 0 0 0 0 0 0
32
- 3.2321 -3.7162 2.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 2.7581 -4.3106 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 4.9736 4.7570 0.4586 C 0 0 2 0 0 0 0 0 0 0 0 0
35
- 1.8161 -1.3765 -0.1519 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- -2.3336 -0.0838 -0.4110 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 1.3229 0.0379 -2.2032 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 3.4342 -1.3378 -2.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.3944 -3.2822 -0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -3.8333 0.1515 1.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -3.5554 1.7663 -0.2866 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -4.8904 4.3746 1.8224 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- -5.1776 6.0187 0.1558 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 4.0151 5.7135 0.0131 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.4390 -0.4996 -1.4501 S 0 0 0 0 0 6 0 0 0 0 0 0
46
- -0.4638 -1.6220 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -2.1477 -1.6575 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -5.4821 1.9194 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -3.0753 3.3958 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -4.3476 2.5078 2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -6.5925 4.6077 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -3.5597 6.6949 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -4.9812 6.1733 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -2.8204 -2.5413 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -4.0755 -1.8273 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 5.3197 2.6411 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 3.5148 2.5616 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 2.5528 3.7479 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 1.6606 2.2244 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 1.9268 1.2088 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 4.0972 0.4238 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 5.0083 1.2008 -1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 3.4916 1.6763 -2.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 5.1800 3.5143 -1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 3.4512 3.7589 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 3.7875 -1.8423 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 2.6903 -1.2355 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- 0.3063 -1.4050 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- 0.2273 -0.0322 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -5.6894 3.5068 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -3.5678 4.2197 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- -2.9040 4.4638 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- -4.3508 -2.7714 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- -4.8086 -4.9172 2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- -4.1705 -7.0632 1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- -3.0535 -7.0485 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- -2.5662 -4.9097 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 6.0428 4.2912 2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 5.5759 5.9996 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 4.3612 4.8107 2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 3.4185 -5.2582 4.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 1.8079 -5.1630 3.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 3.1617 -5.8894 2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 1.3732 -3.4446 1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 4.3107 -3.6776 2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 3.0280 -2.9693 3.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 2.2993 -3.9774 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 2.3734 -5.3138 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 3.8364 -4.3837 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- 5.8956 4.9689 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
91
- -2.1161 0.3164 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
92
- -0.6705 -3.5683 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
93
- 3.3390 5.8263 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
94
  1 2 1 0
95
  16 1 1 0
96
  1 35 1 0
@@ -145,12 +145,12 @@
145
  7 49 1 0
146
  8 50 1 0
147
  8 51 1 0
148
- 9 52 1 1
149
  10 53 1 0
150
  10 54 1 0
151
  11 55 1 0
152
  11 56 1 0
153
- 12 57 1 1
154
  13 58 1 0
155
  13 59 1 0
156
  14 60 1 0
@@ -159,7 +159,7 @@
159
  15 63 1 0
160
  16 64 1 0
161
  16 65 1 0
162
- 17 66 1 6
163
  18 67 1 0
164
  18 68 1 0
165
  20 69 1 0
 
2
  RDKit 3D
3
 
4
  89 92 0 0 0 0 0 0 0 0999 V2000
5
+ -0.3659 -0.5484 -0.8290 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ -1.5819 -0.6277 0.1294 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -3.3403 1.1250 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -5.1228 2.6358 0.1079 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ -5.8934 3.4304 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -7.3686 3.0513 0.8213 C 0 0 1 0 0 0 0 0 0 0 0 0
11
+ -8.0812 1.0614 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -2.0629 -2.0762 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 6.4099 1.9283 1.2144 C 0 0 2 0 0 0 0 0 0 0 0 0
14
+ 6.3203 1.0064 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 5.3219 -0.1301 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 3.8931 0.4051 0.3852 C 0 0 1 0 0 0 0 0 0 0 0 0
17
+ 3.8774 1.7965 1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.0655 1.9869 1.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 2.8786 -2.2724 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.9241 -1.0845 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -6.2182 2.0708 1.0004 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -6.8097 0.7189 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -3.2074 -2.1807 1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -3.0255 -1.8468 2.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -4.0893 -1.9396 3.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -5.3422 -2.3692 3.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -5.5312 -2.7093 1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -4.4701 -2.6177 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 8.2320 3.3479 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 2.5823 -5.2953 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.1980 -3.3123 -2.1294 C 0 0 2 0 0 0 0 0 0 0 0 0
32
+ 2.7931 -4.7224 -1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.3314 -2.9004 -3.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 6.9129 3.3437 0.8422 C 0 0 2 0 0 0 0 0 0 0 0 0
35
+ 2.0751 -1.0167 -1.1494 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -2.6666 0.1772 -0.4298 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 1.9682 1.5124 -1.1112 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 3.8690 0.3745 -2.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.6417 -1.2802 -2.0335 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.1075 1.4596 1.4199 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -4.3113 1.6441 -0.5188 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -7.0282 3.9585 -0.2368 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -8.5300 2.2907 0.4668 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 7.0973 4.1084 2.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 2.9502 0.4530 -1.1842 S 0 0 0 0 0 6 0 0 0 0 0 0
46
+ -0.2313 0.4963 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -1.2873 -0.1722 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -4.5052 3.3418 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -5.3001 4.2537 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -6.2277 2.8138 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -7.5908 3.6311 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -8.8545 0.2934 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -7.8965 1.2138 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -2.3640 -2.5352 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -1.2443 -2.6948 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 7.1376 1.4905 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 6.0251 1.5779 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 7.3096 0.5844 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 5.3903 -0.8326 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 5.6179 -0.6938 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 3.3541 -0.2867 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 3.8986 2.5921 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 2.9389 1.9238 1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 4.9552 2.9283 2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 5.0513 1.1886 2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 3.8802 -2.0785 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 3.0155 -2.6410 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 0.7832 -2.1305 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 1.1560 -0.5339 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -5.8684 2.0363 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -7.0738 0.1896 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -6.1552 0.0550 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -2.0584 -1.5047 3.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -3.9420 -1.6730 4.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -6.1707 -2.4287 3.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -6.5077 -3.0423 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -4.6371 -2.8834 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 9.0149 2.8218 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 8.5837 4.3772 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 8.1323 2.8846 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 1.5380 -5.2057 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 2.8524 -6.3537 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 3.2065 -4.7874 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 1.1274 -3.3702 -1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 2.3241 -5.4044 -2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 3.8691 -4.7124 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 1.9077 -1.9088 -3.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 3.3817 -2.8786 -3.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 1.8070 -3.6135 -4.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 6.1535 3.8665 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -2.9863 -0.0178 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
92
+ 0.1700 -1.1805 -2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 7.8014 3.6857 2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
94
  1 2 1 0
95
  16 1 1 0
96
  1 35 1 0
 
145
  7 49 1 0
146
  8 50 1 0
147
  8 51 1 0
148
+ 9 52 1 6
149
  10 53 1 0
150
  10 54 1 0
151
  11 55 1 0
152
  11 56 1 0
153
+ 12 57 1 6
154
  13 58 1 0
155
  13 59 1 0
156
  14 60 1 0
 
159
  15 63 1 0
160
  16 64 1 0
161
  16 65 1 0
162
+ 17 66 1 1
163
  18 67 1 0
164
  18 68 1 0
165
  20 69 1 0
6oxt/6oxt_input_conf_2.sdf CHANGED
@@ -2,95 +2,95 @@
2
  RDKit 3D
3
 
4
  89 92 0 0 0 0 0 0 0 0999 V2000
5
- -0.2679 -0.2281 -0.5636 C 0 0 1 0 0 0 0 0 0 0 0 0
6
- -1.6392 -0.4150 0.1350 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -3.3735 1.3710 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -5.2000 2.8142 -0.2178 C 0 0 1 0 0 0 0 0 0 0 0 0
9
- -6.1257 3.3682 -1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -7.3344 3.2487 0.6881 C 0 0 1 0 0 0 0 0 0 0 0 0
11
- -8.2269 1.1318 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -2.1293 -1.8823 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 6.7890 1.8849 0.6645 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- 6.5025 0.3693 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 5.0299 0.0355 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 4.5374 0.5115 -0.8813 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 5.1879 1.8396 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 5.6846 2.6423 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 2.3836 -1.9538 -1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.8710 -1.0037 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -6.1895 2.2687 0.7822 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -6.8583 0.9524 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -3.4351 -2.1213 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -3.6151 -1.7031 2.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -4.8086 -1.9766 2.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -5.8278 -2.6796 2.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -5.6595 -3.1018 0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -4.4694 -2.8277 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 8.2894 2.0807 2.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 4.7488 -4.9886 -2.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 3.4003 -3.0364 -1.2056 C 0 0 2 0 0 0 0 0 0 0 0 0
32
- 3.6127 -3.9989 -2.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 2.9546 -3.7892 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 7.0024 2.5316 2.0504 C 0 0 2 0 0 0 0 0 0 0 0 0
35
- 2.2039 -0.9152 -0.5536 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- -2.6329 0.4266 -0.5338 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.2684 0.9462 -2.2465 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 2.3172 1.5081 0.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.3654 -0.6207 -1.9428 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -3.2265 1.7402 1.2516 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.3145 1.8376 -0.7628 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -7.3341 3.7828 -0.6431 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- -8.5331 2.5282 0.9692 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 5.8986 2.2322 2.8980 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.7288 0.6648 -0.9010 S 0 0 0 0 0 6 0 0 0 0 0 0
46
- -0.0550 0.8444 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -1.5339 -0.0619 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -4.6319 3.6486 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -5.6813 4.2175 -1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -6.3755 2.6157 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -7.2341 4.0839 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -8.9943 0.5529 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -8.2231 0.8439 2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -2.2303 -2.2290 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -1.3897 -2.5355 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 7.7211 2.0181 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 7.0920 -0.1313 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 6.8308 -0.0657 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 4.8852 -1.0454 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 4.4373 0.4839 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 4.7743 -0.2345 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 4.5026 2.4542 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 6.0476 1.6213 -1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 6.0793 3.6087 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 4.8355 2.8702 0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 2.7263 -1.4829 -2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 1.4264 -2.4266 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- 0.9958 -0.6445 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- 0.6187 -2.0659 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -5.7898 2.2143 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -6.3236 0.0838 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- -6.9593 0.8179 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- -2.8320 -1.1638 2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- -4.9335 -1.6442 3.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- -6.7528 -2.8985 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- -6.4501 -3.6515 0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- -4.3573 -3.1738 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 9.1573 2.2286 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 8.2471 1.0284 3.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 8.4482 2.6485 3.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 5.6858 -4.4691 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 4.5390 -5.6857 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 4.8996 -5.5819 -3.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 4.3587 -2.5555 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 3.8403 -3.4169 -3.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 2.6882 -4.5506 -2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 2.0111 -4.3181 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 2.8084 -3.1063 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 3.7050 -4.5185 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- 7.0427 3.6206 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
91
- -2.8854 0.2102 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
92
- 0.3515 -0.1353 -2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
93
- 6.0090 2.7345 3.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
94
  1 2 1 0
95
  16 1 1 0
96
  1 35 1 0
@@ -135,7 +135,7 @@
135
  31 41 1 0
136
  41 33 2 0
137
  41 34 2 0
138
- 1 42 1 6
139
  2 43 1 1
140
  4 44 1 1
141
  5 45 1 0
@@ -145,7 +145,7 @@
145
  7 49 1 0
146
  8 50 1 0
147
  8 51 1 0
148
- 9 52 1 6
149
  10 53 1 0
150
  10 54 1 0
151
  11 55 1 0
 
2
  RDKit 3D
3
 
4
  89 92 0 0 0 0 0 0 0 0999 V2000
5
+ 0.1212 -0.7879 0.1392 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ -1.4191 -0.8758 0.2944 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -2.8548 1.1525 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -4.3067 2.9786 0.1963 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ -4.6855 4.0856 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -6.6012 3.5325 0.4206 C 0 0 1 0 0 0 0 0 0 0 0 0
11
+ -7.6879 1.6779 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -2.0273 -2.1239 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 4.4816 2.8575 -0.8806 C 0 0 1 0 0 0 0 0 0 0 0 0
14
+ 4.7426 1.4378 -1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 4.4607 0.3107 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 3.4403 0.7136 0.6272 C 0 0 2 0 0 0 0 0 0 0 0 0
17
+ 3.9294 1.9353 1.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 4.7958 2.9054 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 3.1511 -2.8761 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.8531 -1.9699 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -5.6513 2.3550 0.4955 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -6.2057 1.4054 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -3.5256 -2.2919 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -4.3351 -2.5073 -1.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -5.7103 -2.7052 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -6.2912 -2.6968 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -5.4990 -2.4901 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -4.1239 -2.2941 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 4.9485 5.3502 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 4.9113 -4.3878 2.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.9267 -4.2649 0.8018 C 0 0 2 0 0 0 0 0 0 0 0 0
32
+ 3.4013 -4.3759 2.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 3.5640 -5.3440 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 5.2680 3.9088 -1.6949 C 0 0 2 0 0 0 0 0 0 0 0 0
35
+ 2.3343 -1.7948 0.7712 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -2.0218 0.3382 -0.2601 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 4.2963 -1.1649 2.2735 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 2.0212 -0.1576 2.6686 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 0.4714 -0.7398 -1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.1053 1.0606 1.6292 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -3.3658 2.0865 -0.4013 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -5.9938 4.5354 -0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -7.8269 3.0695 -0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 4.9743 3.7450 -3.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 3.0494 -0.6362 1.7701 S 0 0 0 0 0 6 0 0 0 0 0 0
46
+ 0.4490 0.1592 0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -1.6390 -0.9077 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -3.8827 3.4374 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -4.7125 3.7383 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -3.9864 4.9260 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -6.8027 3.9757 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -8.2181 1.4492 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -8.1446 1.1062 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -1.5685 -3.0384 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -1.7896 -2.0967 -1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 3.4098 3.0615 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 4.1184 1.2878 -2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 5.7833 1.3401 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 4.1282 -0.5682 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 5.4005 0.0224 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 2.4981 0.9800 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 4.4977 1.6292 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 3.0523 2.4706 1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 4.6581 3.9106 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 5.8524 2.6527 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 4.2141 -2.6164 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 2.8818 -2.9141 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 0.6079 -2.8728 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 0.5200 -2.1288 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -5.6878 1.8724 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -5.9536 0.3609 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -5.8488 1.6516 -1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -3.9029 -2.5242 -2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -6.3270 -2.8690 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -7.3612 -2.8524 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -5.9503 -2.4815 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -3.5303 -2.1388 1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 5.2619 5.5861 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 3.8734 5.5501 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 5.4544 6.0445 -1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 5.1385 -4.3879 3.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 5.3925 -3.5150 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 5.3651 -5.2848 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 1.8516 -4.4800 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 2.9630 -3.5665 2.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 2.9988 -5.3052 2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 3.0985 -5.3521 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 3.4310 -6.3392 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 4.6362 -5.1712 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 6.3443 3.7406 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -1.9147 0.5263 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
92
+ 1.4428 -0.7956 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 4.0474 4.0029 -3.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
94
  1 2 1 0
95
  16 1 1 0
96
  1 35 1 0
 
135
  31 41 1 0
136
  41 33 2 0
137
  41 34 2 0
138
+ 1 42 1 1
139
  2 43 1 1
140
  4 44 1 1
141
  5 45 1 0
 
145
  7 49 1 0
146
  8 50 1 0
147
  8 51 1 0
148
+ 9 52 1 1
149
  10 53 1 0
150
  10 54 1 0
151
  11 55 1 0
6oxt/6oxt_input_conf_3.sdf CHANGED
@@ -2,95 +2,95 @@
2
  RDKit 3D
3
 
4
  89 92 0 0 0 0 0 0 0 0999 V2000
5
- -0.1929 0.6952 0.5141 C 0 0 1 0 0 0 0 0 0 0 0 0
6
- -1.3422 -0.3371 0.3091 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -3.3371 1.0540 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -5.4601 2.0100 1.0602 C 0 0 1 0 0 0 0 0 0 0 0 0
9
- -5.1347 3.4794 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -7.4474 3.2931 1.0850 C 0 0 1 0 0 0 0 0 0 0 0 0
11
- -8.1639 3.2334 -1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.0247 -1.4631 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 6.0082 2.0887 -0.4834 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- 4.7121 2.4210 -1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 3.5404 1.5578 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 3.9518 0.1525 -0.2680 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 5.2231 -0.3069 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 6.4128 0.6222 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 2.3852 -1.6863 2.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 1.0028 0.2346 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -6.8268 2.0815 0.4241 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -6.8789 2.4420 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.1721 -2.4250 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -2.6006 -2.6653 -2.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -3.6470 -3.5523 -2.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -4.2704 -4.2173 -1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -3.8435 -3.9991 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -2.7974 -3.1120 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 7.5407 3.2225 -2.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 0.1668 -2.4196 4.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 1.7604 -3.0726 2.3739 C 0 0 2 0 0 0 0 0 0 0 0 0
32
- 0.3228 -3.0198 2.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 2.6741 -3.9059 3.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 7.1427 3.0944 -0.7748 C 0 0 2 0 0 0 0 0 0 0 0 0
35
- 1.7266 -1.0070 0.9649 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- -2.5660 0.3700 -0.1121 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 3.2362 -2.4020 -0.4992 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 1.7882 -0.7071 -1.6054 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- 0.2366 1.3141 -0.6966 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -3.0105 1.3443 1.9188 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.5316 1.3367 0.2089 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -6.3811 4.1615 1.4844 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- -8.2932 3.9240 0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 8.3082 2.7257 -0.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.6264 -1.0853 -0.4917 S 0 0 0 0 0 6 0 0 0 0 0 0
46
- -0.6139 1.5318 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -1.5704 -0.7767 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -5.5509 1.4849 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -4.5049 3.6299 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -4.6186 3.9286 0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -8.0324 3.0378 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -8.1694 3.9524 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -9.0297 2.5719 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -0.7377 -1.0110 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -0.1838 -2.0702 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 5.7988 2.1705 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 4.8465 2.2539 -2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 4.4536 3.4797 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 3.0480 2.0788 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 2.8066 1.5192 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 4.1700 0.1709 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 5.0278 -0.3537 -2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 5.5073 -1.3219 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 6.9603 0.2612 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 7.1064 0.5276 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 2.3300 -1.0642 3.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 3.4602 -1.7923 1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- 1.7324 1.0437 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- 0.6017 0.0749 2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -7.4167 1.1731 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -6.0360 3.0791 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- -6.8800 1.5699 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- -2.1131 -2.1695 -3.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- -3.9668 -3.7342 -3.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- -5.0787 -4.9148 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- -4.3203 -4.5282 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- -2.4720 -2.9722 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 8.3496 3.9548 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 6.7052 3.5550 -2.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 7.9296 2.2823 -2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- -0.8912 -2.4103 4.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 0.5263 -1.3883 4.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 0.7011 -3.0056 5.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 1.7035 -3.5957 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- -0.0837 -4.0386 2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- -0.3088 -2.4598 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 3.6410 -4.0766 2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 2.2309 -4.8855 3.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 2.8677 -3.4057 4.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- 6.8377 4.0864 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
91
- -3.0762 0.0288 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
92
- -0.5409 1.3730 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
93
- 8.0868 2.7728 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
94
  1 2 1 0
95
  16 1 1 0
96
  1 35 1 0
@@ -179,7 +179,7 @@
179
  29 83 1 0
180
  29 84 1 0
181
  29 85 1 0
182
- 30 86 1 1
183
  32 87 1 0
184
  35 88 1 0
185
  40 89 1 0
 
2
  RDKit 3D
3
 
4
  89 92 0 0 0 0 0 0 0 0999 V2000
5
+ -1.0591 -1.3828 1.4168 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ -2.5035 -1.1346 0.8924 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -4.0239 0.8274 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -5.2344 2.8240 1.0384 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ -5.1483 4.1954 1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -6.5023 4.4288 -0.1896 C 0 0 1 0 0 0 0 0 0 0 0 0
11
+ -4.7099 5.0131 -1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -2.8016 -1.7803 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 5.2677 2.4598 -0.5894 C 0 0 1 0 0 0 0 0 0 0 0 0
14
+ 3.9941 3.0098 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 2.7019 2.4055 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 2.6867 0.8700 -0.4139 C 0 0 1 0 0 0 0 0 0 0 0 0
17
+ 3.9661 0.2685 -1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.2625 0.9224 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 2.1657 -2.3206 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.0376 -0.9586 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -5.6973 3.1470 -0.3715 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -4.6393 3.5044 -1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -2.4884 -3.2556 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -1.6569 -3.7352 -1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -1.3506 -5.0944 -1.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -1.8739 -5.9855 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -2.7208 -5.5255 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -3.0361 -4.1682 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 5.7340 4.4879 -2.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 3.1208 -3.7606 3.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.6243 -3.6796 0.8856 C 0 0 2 0 0 0 0 0 0 0 0 0
32
+ 1.7255 -3.8891 2.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.3261 -4.8103 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 5.5438 2.9739 -2.0251 C 0 0 2 0 0 0 0 0 0 0 0 0
35
+ 1.4147 -1.1707 0.9847 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -2.7738 0.3072 0.8878 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 1.4137 1.2044 1.9099 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 3.5411 -0.1232 1.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.9256 -0.6268 2.6354 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -5.0230 0.2160 0.4327 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -3.9845 2.1402 1.1072 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -6.2224 4.9520 1.1136 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -6.0673 5.3411 -1.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 4.5068 2.5953 -2.9274 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 2.3140 0.2644 1.2777 S 0 0 0 0 0 6 0 0 0 0 0 0
46
+ -0.9384 -2.4393 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -3.1976 -1.5459 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -6.0158 2.2544 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -5.2596 4.1542 2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -4.1988 4.7002 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -7.5828 4.2856 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -4.4515 5.3766 -2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -4.0577 5.5093 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -3.8628 -1.6624 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -2.2549 -1.2282 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 6.1150 2.7992 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 3.9484 4.0988 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 4.0488 2.8093 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 1.8545 2.8251 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 2.5514 2.7271 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 1.8333 0.5426 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 4.0274 -0.8040 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 3.9138 0.3549 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 5.4529 0.6257 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 6.1023 0.5203 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 3.2281 -2.2620 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 2.1095 -2.2602 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -0.1008 0.0977 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -0.0470 -1.5102 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -6.3172 2.3323 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -3.6284 3.1433 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -4.9428 3.0696 -2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -1.2469 -3.0601 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -0.7098 -5.4543 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -1.6346 -7.0443 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -3.1426 -6.2261 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -3.7159 -3.8345 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 6.4931 4.8377 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 4.7975 5.0219 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 6.0468 4.7755 -3.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 3.4942 -2.7308 2.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 3.0897 -4.0345 4.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 3.8407 -4.4229 2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 0.5614 -3.7496 0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 1.3341 -4.8858 2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 1.0646 -3.1761 2.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 3.4047 -4.8255 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 2.1972 -4.6943 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 1.9081 -5.7829 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 6.4657 2.5023 -2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -2.1346 0.8917 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -0.6564 -1.2549 3.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 4.6613 3.0727 -3.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
94
  1 2 1 0
95
  16 1 1 0
96
  1 35 1 0
 
179
  29 83 1 0
180
  29 84 1 0
181
  29 85 1 0
182
+ 30 86 1 6
183
  32 87 1 0
184
  35 88 1 0
185
  40 89 1 0
6oxt/6oxt_input_conf_4.sdf CHANGED
@@ -2,95 +2,95 @@
2
  RDKit 3D
3
 
4
  89 92 0 0 0 0 0 0 0 0999 V2000
5
- -0.4868 -1.5426 1.1568 C 0 0 1 0 0 0 0 0 0 0 0 0
6
- -1.7913 -0.9863 1.7880 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -3.3500 0.8360 1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -5.1097 2.2028 0.4579 C 0 0 1 0 0 0 0 0 0 0 0 0
9
- -4.4621 3.5706 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -6.6205 3.7132 -0.5662 C 0 0 1 0 0 0 0 0 0 0 0 0
11
- -6.8029 2.9102 -2.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -2.6719 -2.0735 2.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 6.1029 2.0653 0.4757 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- 4.6522 2.4289 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 3.6387 1.4645 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 4.2115 0.0727 1.0391 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 5.2727 -0.3422 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 6.4349 0.6562 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 1.7570 -1.6525 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.4189 -0.3834 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -6.2197 2.2531 -0.5636 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -5.8345 2.0069 -2.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -3.3100 -3.0525 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -2.6204 -4.2004 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -3.2048 -5.0891 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -4.4849 -4.8452 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -5.1844 -3.7121 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -4.6000 -2.8198 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 8.5429 2.8427 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 2.7240 0.6896 -3.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 1.0352 -1.0941 -2.3633 C 0 0 2 0 0 0 0 0 0 0 0 0
32
- 1.2846 0.3884 -2.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -0.4661 -1.4034 -2.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 7.0933 3.1280 -0.0503 C 0 0 2 0 0 0 0 0 0 0 0 0
35
- 1.7406 -0.8159 0.1197 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- -2.5718 -0.2155 0.8201 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 3.4970 -2.4816 0.9650 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 2.3609 -0.9445 2.5959 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- 0.1730 -2.3908 2.1005 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -3.2922 1.4192 2.2662 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.2172 1.1186 0.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -5.4884 4.4743 -0.1325 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- -6.9922 4.0562 -1.9028 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 6.7474 4.4086 0.4766 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.9382 -1.1854 1.2849 S 0 0 0 0 0 6 0 0 0 0 0 0
46
- -0.7371 -2.1752 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -1.4959 -0.3069 2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -5.5606 2.1083 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -4.0351 3.9346 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -3.6619 3.5660 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -7.4559 3.9241 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -6.4337 3.2210 -3.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -7.7759 2.4215 -2.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -2.0962 -2.6272 3.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -3.4741 -1.5809 3.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 6.1766 2.0542 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 4.5312 2.4195 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 4.4084 3.4464 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 2.7708 1.4289 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 3.2680 1.8853 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 4.7086 0.1147 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 4.8227 -0.4507 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 5.6812 -1.3297 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 7.2781 0.2575 0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 6.7784 0.7049 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 2.8054 -1.7902 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 1.3691 -2.6500 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -0.0944 0.2245 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- 0.6028 0.3160 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -7.0601 1.5995 -0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -4.8051 2.3286 -2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- -5.9257 0.9590 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- -1.6232 -4.4109 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- -2.6609 -5.9785 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- -4.9417 -5.5441 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- -6.1874 -3.5278 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- -5.1626 -1.9435 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 9.1867 3.6739 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 8.9160 1.9312 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 8.6530 2.7427 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 3.0443 0.0783 -3.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 3.4004 0.5042 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 2.8250 1.7425 -3.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 1.4406 -1.6730 -3.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 0.9898 1.0308 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 0.6510 0.6798 -3.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- -0.6603 -2.4464 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- -1.0403 -0.7567 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- -0.8645 -1.2520 -3.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- 7.0167 3.2007 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
91
- -2.8987 -0.6892 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
92
- 0.7834 -1.8431 2.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
93
- 6.8390 4.3728 1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
94
  1 2 1 0
95
  16 1 1 0
96
  1 35 1 0
@@ -137,7 +137,7 @@
137
  41 34 2 0
138
  1 42 1 6
139
  2 43 1 1
140
- 4 44 1 1
141
  5 45 1 0
142
  5 46 1 0
143
  6 47 1 1
@@ -173,7 +173,7 @@
173
  26 77 1 0
174
  26 78 1 0
175
  26 79 1 0
176
- 27 80 1 6
177
  28 81 1 0
178
  28 82 1 0
179
  29 83 1 0
 
2
  RDKit 3D
3
 
4
  89 92 0 0 0 0 0 0 0 0999 V2000
5
+ -0.2420 -1.2225 0.9821 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ -1.6041 -1.9367 1.2351 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -3.0519 0.0551 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -4.7326 1.6544 0.4154 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ -5.2061 1.4049 -1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -6.5985 3.0210 -0.0725 C 0 0 1 0 0 0 0 0 0 0 0 0
11
+ -8.2418 1.5702 0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.9312 -3.0523 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 5.4467 -0.5206 -1.7178 C 0 0 2 0 0 0 0 0 0 0 0 0
14
+ 5.4164 0.7424 -0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 4.0541 0.9116 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 3.4914 -0.3798 0.4453 C 0 0 1 0 0 0 0 0 0 0 0 0
17
+ 4.5513 -1.4879 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.1888 -1.7753 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 1.1402 1.9499 1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.0742 -0.2139 2.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -5.9730 2.2373 1.0628 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -7.0608 1.2630 1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -2.3389 -2.6013 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -1.3746 -2.3321 -2.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -1.7557 -1.9237 -3.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -3.1052 -1.7803 -3.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -4.0748 -2.0467 -2.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -3.6950 -2.4555 -1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 6.7974 -1.7849 -3.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -1.3148 3.4628 2.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.2302 2.9911 2.5078 C 0 0 2 0 0 0 0 0 0 0 0 0
32
+ -0.0157 3.0655 3.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 1.5577 4.3636 1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 6.7510 -0.5973 -2.5442 C 0 0 2 0 0 0 0 0 0 0 0 0
35
+ 1.3103 0.5701 1.8665 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -2.7541 -1.0605 1.4711 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 3.6537 0.8348 2.8164 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 2.5676 -1.4261 2.7111 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 0.7798 -2.2318 0.8908 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -2.3178 0.6189 -0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -4.2918 0.4753 1.0902 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -6.1315 2.4569 -1.3081 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -8.0095 2.8755 0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 7.8983 -0.6185 -1.6957 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 2.8166 -0.1196 2.1238 S 0 0 0 0 0 6 0 0 0 0 0 0
46
+ -0.2450 -0.7017 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -1.4817 -2.4719 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -3.9453 2.4236 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -4.3871 1.4273 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -5.7190 0.4404 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -6.3373 4.0842 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -8.2939 0.8603 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -9.1994 1.5502 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -1.0916 -3.7552 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -2.7539 -3.6577 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 4.6186 -0.4412 -2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 6.2022 0.6987 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 5.6124 1.6330 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 4.1430 1.7248 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 3.3369 1.2663 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 2.6550 -0.7386 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 5.3370 -1.2104 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 4.1152 -2.4180 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 6.1053 -2.3499 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 4.5257 -2.4424 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 1.9056 2.1550 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 0.2004 2.0376 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -0.7582 0.4812 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 0.1724 -0.7304 3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -5.7140 2.8794 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -7.3270 1.4569 2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -6.7742 0.2083 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -0.3160 -2.4384 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -0.9974 -1.7133 -4.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -3.4000 -1.4593 -4.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -5.1269 -1.9332 -3.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -4.4678 -2.6564 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 5.9336 -1.7877 -4.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 6.8211 -2.7376 -2.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 7.7096 -1.7489 -4.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -1.6668 2.6806 2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -2.0970 3.6248 3.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -1.2099 4.3925 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 2.0644 2.7278 3.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -0.1605 2.1029 3.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 0.1817 3.7950 4.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 2.5472 4.3512 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 0.8364 4.6633 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 1.5734 5.1370 2.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 6.8312 0.3173 -3.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -3.5183 -1.4039 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
92
+ 1.2694 -2.2526 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 7.9624 -1.4947 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
94
  1 2 1 0
95
  16 1 1 0
96
  1 35 1 0
 
137
  41 34 2 0
138
  1 42 1 6
139
  2 43 1 1
140
+ 4 44 1 6
141
  5 45 1 0
142
  5 46 1 0
143
  6 47 1 1
 
173
  26 77 1 0
174
  26 78 1 0
175
  26 79 1 0
176
+ 27 80 1 1
177
  28 81 1 0
178
  28 82 1 0
179
  29 83 1 0
6oxt/6oxt_input_conf_5.sdf CHANGED
@@ -2,95 +2,95 @@
2
  RDKit 3D
3
 
4
  89 92 0 0 0 0 0 0 0 0999 V2000
5
- -1.5522 -1.5341 0.8818 C 0 0 1 0 0 0 0 0 0 0 0 0
6
- -2.8501 -1.5574 0.0121 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -3.7876 0.6990 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -4.8511 2.7803 0.7510 C 0 0 1 0 0 0 0 0 0 0 0 0
9
- -3.7458 3.6222 1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -5.4371 5.0888 0.7584 C 0 0 1 0 0 0 0 0 0 0 0 0
11
- -5.3980 5.6484 -1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -2.6610 -2.3776 -1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 4.5404 2.6328 -1.2569 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- 3.5505 1.7096 -2.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 2.8080 0.7897 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 1.9238 1.5762 -0.0693 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 2.4862 2.9841 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 4.0099 3.0246 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 1.6236 -1.9322 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.4797 -0.5670 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -5.6182 3.8122 -0.0450 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -5.0578 4.1795 -1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.2037 -3.8048 -1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -2.9000 -4.6783 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -2.4459 -5.9841 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -1.3049 -6.4351 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -0.6226 -5.5858 -1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -1.0680 -4.2770 -1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 6.9790 2.9250 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 2.8745 -4.7593 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.1146 -2.7445 1.8423 C 0 0 2 0 0 0 0 0 0 0 0 0
32
- 3.2466 -3.7154 1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 0.9746 -3.4858 2.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 5.9540 2.0084 -1.1693 C 0 0 2 0 0 0 0 0 0 0 0 0
35
- 0.8400 -0.7341 1.0266 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- -3.3548 -0.2187 -0.3420 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 0.6962 1.4706 2.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 2.9331 0.3308 2.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -1.8671 -1.2428 2.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -3.6461 0.6207 1.7705 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.3784 1.7243 -0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -4.3075 4.9162 1.6118 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- -5.2299 6.1605 -0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 6.4121 1.7214 -2.4915 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- 1.6441 0.6835 1.4914 S 0 0 0 0 0 6 0 0 0 0 0 0
46
- -1.1372 -2.5427 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -3.6486 -2.0103 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -5.5132 2.3801 1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -3.3873 3.2029 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -2.8821 3.7267 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -6.3081 5.3178 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -4.7521 6.1941 -2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -6.4414 5.7999 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -3.6142 -2.4093 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -1.9621 -1.8507 -1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 4.6206 3.5425 -1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 4.0554 1.1107 -2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 2.8197 2.3257 -2.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 3.5491 0.1890 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 2.1881 0.0893 -1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 0.9246 1.7097 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 2.1530 3.3633 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 2.0879 3.6773 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 4.3587 4.0349 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 4.4178 2.3576 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 1.0178 -2.5726 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 2.4779 -1.6249 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -0.3268 -0.7064 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -0.8357 0.4573 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -6.6763 3.5458 -0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -5.4907 3.5935 -2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- -3.9703 4.0497 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- -3.7973 -4.3525 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- -2.9776 -6.6498 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- -0.9537 -7.4529 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 0.2605 -5.9457 -2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- -0.5173 -3.6316 -2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 7.0491 3.8802 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 7.9798 2.4714 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 6.7300 3.1258 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 3.7303 -5.4139 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 2.0460 -5.3913 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 2.5986 -4.2991 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 2.5429 -2.0630 2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 3.6037 -4.2359 2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 4.0993 -3.1366 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 1.3582 -4.1076 3.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 0.4271 -4.1328 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 0.2632 -2.7810 2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- 5.9047 1.0588 -0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
91
- -3.6952 -0.0461 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
92
- -2.3558 -0.3921 2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
93
- 7.1350 1.0699 -2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
94
  1 2 1 0
95
  16 1 1 0
96
  1 35 1 0
@@ -179,7 +179,7 @@
179
  29 83 1 0
180
  29 84 1 0
181
  29 85 1 0
182
- 30 86 1 1
183
  32 87 1 0
184
  35 88 1 0
185
  40 89 1 0
 
2
  RDKit 3D
3
 
4
  89 92 0 0 0 0 0 0 0 0999 V2000
5
+ -1.3179 -0.3766 -0.2157 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ -2.7024 -1.0831 -0.3321 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -4.2456 0.6001 0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -5.7116 2.3170 1.2592 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ -4.7882 3.3186 1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -6.8949 4.3016 1.7672 C 0 0 1 0 0 0 0 0 0 0 0 0
11
+ -7.2439 5.2735 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -2.8353 -2.0664 -1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 6.4303 1.1281 -0.6544 C 0 0 2 0 0 0 0 0 0 0 0 0
14
+ 6.1896 -0.3976 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 4.7480 -0.7641 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 3.7613 -0.1875 0.0623 C 0 0 1 0 0 0 0 0 0 0 0 0
17
+ 4.1914 1.2052 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.1199 1.9123 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 0.9780 0.2383 1.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.2130 -1.3466 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -6.8038 3.2096 0.7218 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -6.4941 3.9825 -0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -2.2472 -3.4366 -1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -1.1999 -3.9071 -2.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -0.6520 -5.1727 -1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -1.1509 -5.9842 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -2.2025 -5.5336 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.7517 -4.2677 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 7.5513 3.0420 -1.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 2.5113 -1.8291 4.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.0469 -0.4486 3.2406 C 0 0 2 0 0 0 0 0 0 0 0 0
32
+ 2.3152 -1.3034 3.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -0.2252 -1.2151 3.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 7.1834 1.5622 -1.9332 C 0 0 2 0 0 0 0 0 0 0 0 0
35
+ 1.0863 -0.6943 0.6956 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -3.7593 -0.0705 -0.4486 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.0022 -1.2835 -1.5995 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 1.6322 1.1163 -0.9812 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -1.0135 0.2435 -1.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.9537 0.3677 1.7919 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -5.0928 1.5718 0.2131 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -5.6189 4.3902 2.4129 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -7.2199 5.5193 1.0973 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 6.4232 1.2426 -3.0953 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 2.0717 -0.2172 -0.6220 S 0 0 0 0 0 6 0 0 0 0 0 0
46
+ -1.4274 0.4393 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -2.8932 -1.6082 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -6.1515 1.6397 2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -4.2512 2.8809 2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -4.0420 3.7314 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -7.6498 4.0925 2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -8.2909 5.1840 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -6.7982 6.1184 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -3.9015 -2.2224 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -2.4224 -1.6225 -2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 7.0941 1.3523 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 6.8726 -0.9140 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 6.4223 -0.7790 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 4.5096 -0.4045 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 4.6438 -1.8558 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 3.7345 -0.8770 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 4.7245 1.0922 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 3.3402 1.8607 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 4.5827 2.0616 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 5.3557 2.9134 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 1.8041 0.9505 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 0.0763 0.8534 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 0.0264 -2.0680 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -0.5848 -1.9446 1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -7.7558 2.6798 0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -5.4230 4.1920 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -6.8152 3.4671 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -0.7894 -3.2864 -2.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 0.1660 -5.5215 -2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -0.7259 -6.9703 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -2.5999 -6.1723 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -3.5822 -3.9412 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 8.1580 3.3102 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 8.1208 3.2757 -2.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 6.6615 3.6809 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 3.4810 -2.3347 4.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 2.4989 -1.0102 5.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 1.7367 -2.5516 5.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 1.1157 0.3742 3.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 3.1908 -0.6960 3.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 2.2955 -2.1523 2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -0.2339 -2.2180 3.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ -1.1225 -0.6792 3.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -0.3031 -1.3352 4.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 8.1140 0.9846 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -3.8869 0.3905 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -0.1720 0.7326 -1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 5.7923 1.9662 -3.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
94
  1 2 1 0
95
  16 1 1 0
96
  1 35 1 0
 
179
  29 83 1 0
180
  29 84 1 0
181
  29 85 1 0
182
+ 30 86 1 6
183
  32 87 1 0
184
  35 88 1 0
185
  40 89 1 0
6oxt/6oxt_input_conf_6.sdf CHANGED
@@ -2,95 +2,95 @@
2
  RDKit 3D
3
 
4
  89 92 0 0 0 0 0 0 0 0999 V2000
5
- -0.2669 0.5117 -1.3746 C 0 0 1 0 0 0 0 0 0 0 0 0
6
- -1.3870 -0.2638 -0.6404 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -3.3955 0.8386 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -5.5519 1.5280 0.9262 C 0 0 1 0 0 0 0 0 0 0 0 0
9
- -5.3257 2.8876 1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -7.6247 2.5849 1.3851 C 0 0 1 0 0 0 0 0 0 0 0 0
11
- -7.7693 3.6753 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.5849 -1.7010 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 6.7496 1.2377 -0.3844 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- 6.3826 1.5655 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 4.8729 1.6493 1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 4.0883 0.7182 0.3983 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 4.3051 1.1100 -1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 5.6684 1.7593 -1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 2.2227 -1.9235 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 1.1112 -0.1765 -1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -6.9633 1.6467 0.3896 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -7.1492 2.3355 -0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.7628 -2.4564 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -2.9348 -2.5764 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -4.0326 -3.2611 1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -4.9682 -3.8422 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -4.8033 -3.7427 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -3.7039 -3.0588 -1.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 8.3651 3.2121 -0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 2.8971 -4.7586 2.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.1746 -2.6064 1.3586 C 0 0 2 0 0 0 0 0 0 0 0 0
32
- 2.7984 -4.0150 1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 0.7442 -2.6720 1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 8.1744 1.7038 -0.7530 C 0 0 2 0 0 0 0 0 0 0 0 0
35
- 1.6424 -0.5463 -0.0679 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- -2.6466 0.4890 -0.7632 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.2735 0.2780 2.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 1.7386 1.9506 0.4677 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.6742 0.7454 -2.7401 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -3.0328 0.8105 1.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.6254 1.2121 -0.1111 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -6.5940 3.2953 2.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- -8.4320 3.4881 0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 8.5272 1.1456 -2.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.3369 0.6969 0.8709 S 0 0 0 0 0 6 0 0 0 0 0 0
46
- -0.1760 1.5017 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -1.1231 -0.3185 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -5.5496 0.7435 1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -4.9819 3.6322 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -4.5961 2.8580 2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -8.2483 2.0633 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -7.0071 4.4516 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -8.4853 4.0090 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -0.6895 -2.3047 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -1.7038 -1.6485 -2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 6.7459 0.1420 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 6.8131 0.7837 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 6.8372 2.5062 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 4.6760 1.4172 2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 4.5395 2.6847 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 4.4533 -0.3009 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 3.5359 1.8080 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 4.2054 0.2107 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 5.9436 1.5812 -2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 5.5669 2.8468 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 1.6713 -2.5637 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 3.2495 -1.8922 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- 1.0492 -1.0594 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- 1.8199 0.4708 -1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -7.4488 0.6640 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -7.8668 1.7543 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- -6.2450 2.4380 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- -2.2318 -2.1181 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- -4.1610 -3.3284 2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- -5.8243 -4.3706 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- -5.5374 -4.1870 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- -3.5984 -2.9907 -2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 9.3938 3.4409 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 8.1782 3.7151 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 7.7218 3.6534 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 1.9106 -4.9898 2.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 3.4571 -4.1728 3.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 3.4198 -5.7085 2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 2.7887 -2.0436 2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 3.8145 -3.9207 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 2.2261 -4.6258 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 0.1197 -3.3163 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 0.7206 -3.0676 2.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 0.2822 -1.6817 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- 8.8891 1.3092 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
91
- -3.1734 0.4068 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
92
- -1.3634 1.4339 -2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
93
- 8.6845 0.1949 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
94
  1 2 1 0
95
  16 1 1 0
96
  1 35 1 0
@@ -150,7 +150,7 @@
150
  10 54 1 0
151
  11 55 1 0
152
  11 56 1 0
153
- 12 57 1 6
154
  13 58 1 0
155
  13 59 1 0
156
  14 60 1 0
@@ -159,7 +159,7 @@
159
  15 63 1 0
160
  16 64 1 0
161
  16 65 1 0
162
- 17 66 1 6
163
  18 67 1 0
164
  18 68 1 0
165
  20 69 1 0
 
2
  RDKit 3D
3
 
4
  89 92 0 0 0 0 0 0 0 0999 V2000
5
+ -0.2993 0.5316 -1.4764 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ -1.4845 -0.1611 -0.7499 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -3.3386 1.0007 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -5.1851 2.2070 1.2353 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ -5.9730 3.4709 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -7.4680 1.9848 1.9173 C 0 0 1 0 0 0 0 0 0 0 0 0
11
+ -8.0693 1.1137 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.9418 -1.4461 -1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 6.9769 1.0554 -0.7466 C 0 0 1 0 0 0 0 0 0 0 0 0
14
+ 6.6190 1.1934 0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 5.1342 1.4568 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 4.2436 0.3990 0.3166 C 0 0 2 0 0 0 0 0 0 0 0 0
17
+ 4.6671 0.1108 -1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.7353 1.0691 -1.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 1.9044 -1.8045 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 1.0138 -0.2829 -1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -6.2729 1.1623 1.4530 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -6.7903 0.4023 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -3.0851 -2.1930 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -2.9051 -2.8539 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -3.9616 -3.5479 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -5.2051 -3.5919 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -5.3982 -2.9433 -0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -4.3447 -2.2446 -1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 7.6754 3.5284 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 2.9164 -3.6861 3.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.9793 -2.0366 1.8184 C 0 0 2 0 0 0 0 0 0 0 0 0
32
+ 2.5010 -3.4636 2.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 0.6176 -1.8265 2.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 8.0693 2.0535 -1.1983 C 0 0 2 0 0 0 0 0 0 0 0 0
35
+ 1.6105 -0.4073 -0.1198 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -2.5865 0.7998 -0.6687 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.2032 1.0377 1.8725 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 2.2863 2.0219 -0.4365 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.7102 0.8321 -2.8285 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.1840 0.4483 1.5184 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -4.2924 1.9167 0.1626 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -7.1535 3.3763 1.7581 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -8.5826 1.6343 1.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 8.4758 1.7293 -2.5344 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 2.5069 0.9100 0.4641 S 0 0 0 0 0 6 0 0 0 0 0 0
46
+ -0.1279 1.5035 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -1.1771 -0.4097 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -4.6258 2.3641 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -6.2581 3.5582 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -5.4132 4.3733 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -7.7280 1.7990 2.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -7.8831 1.9447 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -8.8026 0.4439 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -1.1052 -2.1526 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -2.2302 -1.1911 -2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 7.4145 0.0506 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 6.8979 0.2558 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 7.2031 1.9826 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 4.9388 1.4725 2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 4.8792 2.4596 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 4.3285 -0.5254 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 3.8277 0.1283 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 5.0641 -0.9109 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 6.0171 0.7610 -2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 5.3076 2.0729 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 1.1306 -2.4697 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 2.8469 -2.1005 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 0.8538 -1.2624 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 1.7291 0.1961 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -5.9505 0.4449 2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -7.0435 -0.6253 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -6.0898 0.3260 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -1.9422 -2.8317 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -3.8136 -4.0485 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -6.0244 -4.1256 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -6.3715 -2.9711 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -4.5114 -1.7379 -2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 6.7761 3.7271 -1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 8.4569 4.1463 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 7.4927 3.8587 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 2.0697 -3.5719 4.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 3.6961 -2.9756 3.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 3.3194 -4.6959 3.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 2.6941 -1.3384 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 3.3777 -3.6588 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 1.7396 -4.2039 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -0.0834 -2.6258 2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 0.7111 -1.8245 3.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 0.1731 -0.8679 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 8.9545 1.9055 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -2.8323 1.3281 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
92
+ 0.0698 0.8003 -3.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 7.8653 2.1582 -3.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
94
  1 2 1 0
95
  16 1 1 0
96
  1 35 1 0
 
150
  10 54 1 0
151
  11 55 1 0
152
  11 56 1 0
153
+ 12 57 1 1
154
  13 58 1 0
155
  13 59 1 0
156
  14 60 1 0
 
159
  15 63 1 0
160
  16 64 1 0
161
  16 65 1 0
162
+ 17 66 1 1
163
  18 67 1 0
164
  18 68 1 0
165
  20 69 1 0
6oxt/6oxt_input_conf_7.sdf CHANGED
@@ -2,95 +2,95 @@
2
  RDKit 3D
3
 
4
  89 92 0 0 0 0 0 0 0 0999 V2000
5
- -0.7944 0.9475 0.9645 C 0 0 1 0 0 0 0 0 0 0 0 0
6
- -1.6695 -0.3128 0.6846 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -3.9123 0.5889 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -6.0460 1.5633 1.3630 C 0 0 1 0 0 0 0 0 0 0 0 0
9
- -5.8586 3.0627 1.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -8.1408 2.6781 1.2661 C 0 0 1 0 0 0 0 0 0 0 0 0
11
- -8.1135 2.9569 -1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.0713 -1.3462 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 5.9117 -0.9184 -1.7364 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- 5.5941 -1.2418 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 4.1170 -1.5489 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 3.2115 -0.3654 -0.3988 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 3.8433 0.5314 -1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 4.7071 -0.2715 -2.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 1.4548 -1.4813 2.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.2453 0.7169 2.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -7.4180 1.4548 0.7286 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -7.5108 1.5873 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -1.4192 -1.1971 -1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -0.6311 -0.4203 -2.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -0.9725 -0.2748 -3.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -2.1022 -0.9131 -4.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -2.8853 -1.7039 -3.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -2.5495 -1.8439 -2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 7.7298 0.1069 -3.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 1.1359 -3.7987 4.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.2553 -1.5816 3.5773 C 0 0 2 0 0 0 0 0 0 0 0 0
32
- 2.4244 -3.0534 4.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.6597 -0.7363 4.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 7.2089 -0.0801 -1.8275 C 0 0 2 0 0 0 0 0 0 0 0 0
35
- 1.3886 -0.1348 1.6545 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- -3.0362 0.0569 0.3160 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.2721 1.9306 0.5249 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 3.8045 0.6300 2.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.2096 1.4517 -0.2368 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -3.6989 0.7346 2.3996 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -5.0442 0.9449 0.5589 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -7.1582 3.5990 1.7651 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- -8.8572 3.2511 0.1709 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 8.2306 -0.7499 -1.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.7488 0.6559 1.0324 S 0 0 0 0 0 6 0 0 0 0 0 0
46
- -1.4431 1.7516 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -1.7770 -0.8302 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -6.0992 1.1058 2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -5.4733 3.5096 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -5.1747 3.3297 2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -8.8399 2.4427 2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -8.7746 2.9863 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -7.3371 3.7192 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -1.4198 -2.3413 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 0.0152 -1.3983 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 6.1079 -1.8769 -2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 6.1950 -2.1045 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 5.8870 -0.4042 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 3.8447 -2.4113 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 3.9797 -1.8653 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 2.2643 -0.7539 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 4.4575 1.3197 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 3.0461 1.0408 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 5.0177 0.3693 -3.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 4.0877 -1.0628 -2.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 0.4280 -1.8248 2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 1.8529 -2.1762 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -0.2542 0.2895 2.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- 0.6361 1.6840 2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -7.9031 0.5195 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -6.5697 1.4541 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- -8.2072 0.8233 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 0.2551 0.0890 -2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- -0.3606 0.3438 -4.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- -2.3641 -0.7974 -5.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- -3.7646 -2.2085 -4.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- -3.1798 -2.4612 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 7.0463 0.6854 -3.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 8.6911 0.6319 -3.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 7.9107 -0.8610 -3.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 0.4954 -3.8910 3.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 0.5693 -3.3042 5.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 1.3698 -4.8110 4.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 3.2718 -1.2161 3.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 2.9567 -3.6023 3.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 3.0733 -3.0868 4.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 1.7437 0.3326 4.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 2.1911 -0.9109 5.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 0.6020 -0.9656 4.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- 7.0495 0.8992 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
91
- -3.2469 0.2413 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
92
- 0.5578 2.0090 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
93
- 8.9839 -0.1422 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
94
  1 2 1 0
95
  16 1 1 0
96
  1 35 1 0
@@ -135,7 +135,7 @@
135
  31 41 1 0
136
  41 33 2 0
137
  41 34 2 0
138
- 1 42 1 1
139
  2 43 1 1
140
  4 44 1 1
141
  5 45 1 0
@@ -173,7 +173,7 @@
173
  26 77 1 0
174
  26 78 1 0
175
  26 79 1 0
176
- 27 80 1 6
177
  28 81 1 0
178
  28 82 1 0
179
  29 83 1 0
 
2
  RDKit 3D
3
 
4
  89 92 0 0 0 0 0 0 0 0999 V2000
5
+ -0.2982 -0.9874 0.6556 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ -1.4414 -1.0009 1.7061 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -3.2072 0.6945 1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -5.0785 2.0391 0.8912 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ -4.6197 3.0197 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -6.8948 3.3777 0.1809 C 0 0 1 0 0 0 0 0 0 0 0 0
11
+ -8.2454 1.8928 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.5843 -2.3553 2.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 5.6656 -0.2296 1.2625 C 0 0 2 0 0 0 0 0 0 0 0 0
14
+ 5.5103 -1.0270 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 4.1890 -0.6819 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 3.9330 0.8273 -0.8630 C 0 0 2 0 0 0 0 0 0 0 0 0
17
+ 5.1225 1.6706 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.6503 1.2861 0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 1.0109 0.4349 -2.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.0988 0.4167 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -6.5674 1.9755 0.6486 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -7.0437 1.1164 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -2.1303 -3.4921 1.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -3.5025 -3.7919 1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -4.0158 -4.8195 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -3.1627 -5.5687 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -1.7955 -5.2935 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -1.2812 -4.2628 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 8.2209 -0.6013 1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -0.3451 4.0034 -3.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 0.9480 1.7971 -2.9370 C 0 0 2 0 0 0 0 0 0 0 0 0
32
+ -0.3000 2.6102 -2.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 0.9954 1.5511 -4.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 6.8807 -0.6520 2.1134 C 0 0 2 0 0 0 0 0 0 0 0 0
35
+ 1.1799 0.4776 -0.7452 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -2.7293 -0.5714 1.1592 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.4644 0.8649 1.3615 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 2.1898 2.7539 -0.2700 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 0.9049 -1.4650 1.2804 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -2.5941 1.6375 1.7493 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -4.4689 0.7519 0.7862 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -5.7070 3.9253 -0.4039 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -7.9444 3.2772 -0.7822 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 6.6752 -1.9948 2.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 2.4199 1.3506 -0.0057 S 0 0 0 0 0 6 0 0 0 0 0 0
46
+ -0.5249 -1.6869 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -1.1586 -0.2778 2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -4.9191 2.4627 1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -4.3752 2.5208 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -3.7400 3.5883 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -7.2106 4.0341 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -8.4689 1.7149 -2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -9.1349 1.6506 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -0.6273 -2.6592 2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -2.2567 -2.2126 3.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 4.7778 -0.4647 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 6.3432 -0.8113 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 5.5411 -2.1046 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 3.3722 -1.1813 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 4.2093 -1.1266 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 3.7536 1.0757 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 5.9373 1.5548 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 4.8738 2.7375 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 5.0396 1.7697 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 6.6476 1.7219 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 1.8475 -0.1534 -2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 0.1156 -0.1520 -2.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -0.9518 0.6635 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -0.0785 1.1744 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -7.1252 1.7008 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -7.2915 0.0929 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -6.2933 1.0610 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -4.1797 -3.2251 2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -5.0790 -5.0435 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -3.5573 -6.3767 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -1.1267 -5.8892 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -0.2108 -4.0666 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 8.4155 0.3691 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 9.0351 -0.8107 2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 8.2838 -1.3751 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 0.5583 4.5670 -2.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -1.2050 4.5509 -2.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -0.4498 3.9690 -4.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 1.8407 2.3826 -2.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -1.2093 2.0673 -2.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ -0.3314 2.7369 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 1.0805 2.4917 -5.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 1.8636 0.9402 -4.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 0.0947 1.0303 -4.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 6.9223 -0.0194 3.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -3.3289 -1.2448 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
92
+ 1.4777 -0.6897 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 7.3861 -2.2084 3.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
94
  1 2 1 0
95
  16 1 1 0
96
  1 35 1 0
 
135
  31 41 1 0
136
  41 33 2 0
137
  41 34 2 0
138
+ 1 42 1 6
139
  2 43 1 1
140
  4 44 1 1
141
  5 45 1 0
 
173
  26 77 1 0
174
  26 78 1 0
175
  26 79 1 0
176
+ 27 80 1 1
177
  28 81 1 0
178
  28 82 1 0
179
  29 83 1 0
6oxt/6oxt_input_conf_8.sdf CHANGED
@@ -2,95 +2,95 @@
2
  RDKit 3D
3
 
4
  89 92 0 0 0 0 0 0 0 0999 V2000
5
- -1.4066 -0.9774 -0.7705 C 0 0 1 0 0 0 0 0 0 0 0 0
6
- -1.7873 -0.1965 0.5147 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -3.1848 1.8289 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -4.7802 3.5334 1.1065 C 0 0 1 0 0 0 0 0 0 0 0 0
9
- -4.2661 4.6334 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -6.5335 4.4723 -0.2394 C 0 0 1 0 0 0 0 0 0 0 0 0
11
- -7.3324 2.3092 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -2.0886 -1.0747 1.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 4.3708 0.3931 1.7783 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- 3.9853 1.7270 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 3.3286 1.5560 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 2.6255 0.1995 -0.3749 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 3.6460 -0.9371 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 4.7792 -0.6431 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 1.6350 -2.5523 -2.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.0373 -1.6860 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -6.2825 3.7748 1.0895 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -7.1854 2.5659 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -0.8880 -1.7023 2.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -0.7238 -3.0935 2.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 0.4005 -3.6691 3.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 1.3625 -2.8632 3.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 1.1985 -1.4817 3.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 0.0790 -0.9010 3.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 6.8276 0.8800 2.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 0.2064 -2.9003 -5.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 0.9598 -3.2370 -3.5520 C 0 0 2 0 0 0 0 0 0 0 0 0
32
- 0.6358 -2.2337 -4.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -0.2667 -4.0516 -3.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 5.4090 0.5848 2.9029 C 0 0 2 0 0 0 0 0 0 0 0 0
35
- 0.8520 -1.3898 -1.8420 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- -2.9746 0.6217 0.2370 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.4770 0.1909 -3.0261 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 0.5610 1.1230 -1.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -2.4383 -1.9441 -1.0536 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -2.3690 2.4398 1.4939 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.4497 2.2384 0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -5.2747 4.8225 -0.8123 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- -7.2647 3.5855 -1.0855 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 5.4286 -0.6099 3.6910 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- 1.6097 0.1390 -1.8694 S 0 0 0 0 0 6 0 0 0 0 0 0
46
- -1.4194 -0.2784 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -0.9712 0.4945 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -4.3887 3.6166 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -4.1628 5.5799 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -3.3219 4.3992 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -7.1222 5.3861 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -6.5237 1.6823 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -8.2870 1.8328 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -2.8234 -1.8469 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -2.5903 -0.4687 2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 3.4677 -0.0009 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 3.2812 2.2435 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 4.8454 2.3961 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 2.6277 2.3816 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 4.0918 1.6411 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 1.9148 0.1316 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 3.1253 -1.8511 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 4.0944 -1.1588 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 5.6456 -0.2721 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 5.0910 -1.5843 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 1.8060 -3.2754 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 2.6308 -2.2338 -2.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -0.1976 -2.7670 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- 0.5062 -1.4020 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -6.5469 4.4417 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -6.8252 1.6975 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- -8.1674 2.8392 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- -1.4678 -3.7401 1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 0.5193 -4.7502 3.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 2.2359 -3.3158 4.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 1.9416 -0.8553 4.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- -0.0375 0.1801 3.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 7.2823 0.0038 1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 7.4611 1.1276 3.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 6.8716 1.7164 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 0.0375 -2.1427 -6.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- -0.7254 -3.4537 -5.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 0.9754 -3.5848 -6.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 1.6928 -3.9568 -3.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 1.5251 -1.6287 -4.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- -0.1571 -1.5450 -4.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- -0.0411 -4.6805 -2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- -1.1065 -3.4028 -2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- -0.5927 -4.7174 -3.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- 5.0734 1.3971 3.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
91
- -3.7751 0.1799 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
92
- -2.5631 -1.9422 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
93
- 6.1282 -0.5122 4.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
94
  1 2 1 0
95
  16 1 1 0
96
  1 35 1 0
@@ -135,7 +135,7 @@
135
  31 41 1 0
136
  41 33 2 0
137
  41 34 2 0
138
- 1 42 1 6
139
  2 43 1 1
140
  4 44 1 1
141
  5 45 1 0
@@ -145,7 +145,7 @@
145
  7 49 1 0
146
  8 50 1 0
147
  8 51 1 0
148
- 9 52 1 1
149
  10 53 1 0
150
  10 54 1 0
151
  11 55 1 0
@@ -173,7 +173,7 @@
173
  26 77 1 0
174
  26 78 1 0
175
  26 79 1 0
176
- 27 80 1 6
177
  28 81 1 0
178
  28 82 1 0
179
  29 83 1 0
 
2
  RDKit 3D
3
 
4
  89 92 0 0 0 0 0 0 0 0999 V2000
5
+ -1.2134 -1.4074 0.5938 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ -2.7276 -1.6486 0.8970 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -3.6045 0.6672 1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -4.4420 2.8480 1.0370 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ -3.1791 3.6730 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -4.9918 5.1161 0.6423 C 0 0 1 0 0 0 0 0 0 0 0 0
11
+ -5.0472 4.9778 -1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -3.2835 -2.9513 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 4.7042 2.0484 0.4314 C 0 0 1 0 0 0 0 0 0 0 0 0
14
+ 3.6348 1.4532 1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 2.2682 1.2664 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 2.3836 1.1402 -0.8242 C 0 0 2 0 0 0 0 0 0 0 0 0
17
+ 3.0040 2.4083 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 4.0711 3.0560 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 1.2830 -1.8607 -1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.9308 -1.1737 -0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -5.4868 3.7100 0.3585 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -5.5756 3.6408 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -2.5485 -4.2102 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -2.4225 -4.5748 2.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -1.7221 -5.7272 2.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -1.1518 -6.5350 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -1.2882 -6.1948 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -1.9872 -5.0420 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 5.6605 3.9218 1.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 2.7354 -3.9101 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.5754 -3.0984 -1.0030 C 0 0 2 0 0 0 0 0 0 0 0 0
32
+ 2.4580 -2.7342 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.2249 -4.1829 -1.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 5.9109 2.6064 1.2152 C 0 0 2 0 0 0 0 0 0 0 0 0
35
+ 0.5084 -0.8277 -1.1292 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -3.5719 -0.5209 0.4825 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -0.2210 1.6389 -1.0035 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 0.9566 0.7684 -3.0421 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.6756 -0.3359 1.3833 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -2.9957 0.8993 2.1749 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -4.3788 1.5424 0.4637 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -3.5929 5.0427 0.9520 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -5.2105 5.8758 -0.5449 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 6.9857 2.8012 0.2922 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 0.7881 0.7906 -1.6025 S 0 0 0 0 0 6 0 0 0 0 0 0
46
+ -0.6478 -2.2861 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -2.8293 -1.7006 1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -4.7003 2.7825 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -2.7088 3.5058 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -2.4318 3.4694 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -5.5076 5.5942 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -3.9826 4.9240 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -5.5887 5.3548 -2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -3.3069 -2.8586 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -4.3353 -3.0727 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 5.0944 1.2271 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 3.9955 0.4800 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 3.4950 2.0681 2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 1.7791 0.3916 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 1.6318 2.1258 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 3.0333 0.2943 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 3.4525 2.1496 -2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 2.2323 3.1577 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 3.6018 3.8693 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 4.8333 3.5234 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 0.7139 -2.1485 -2.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 2.2362 -1.4461 -2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -1.5737 -0.3763 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -1.1966 -2.0645 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -6.4830 3.5234 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -6.6312 3.5475 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -5.0447 2.8026 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -2.8644 -3.9656 2.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -1.6182 -5.9943 3.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -0.6107 -7.4346 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -0.8549 -6.8339 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -2.0852 -4.8003 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 5.4864 4.7420 1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 6.5485 4.2019 2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 4.8139 3.8593 2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 1.8081 -4.4145 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 3.2134 -3.5554 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 3.4044 -4.6386 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 0.6275 -3.5038 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 1.9635 -1.9548 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 3.4136 -2.3121 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 3.2310 -3.8872 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 1.6346 -4.3744 -2.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 2.2981 -5.1305 -1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 6.2467 1.8504 1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -4.0196 -0.5134 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -1.4012 0.1514 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 7.7533 3.1208 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
94
  1 2 1 0
95
  16 1 1 0
96
  1 35 1 0
 
135
  31 41 1 0
136
  41 33 2 0
137
  41 34 2 0
138
+ 1 42 1 1
139
  2 43 1 1
140
  4 44 1 1
141
  5 45 1 0
 
145
  7 49 1 0
146
  8 50 1 0
147
  8 51 1 0
148
+ 9 52 1 6
149
  10 53 1 0
150
  10 54 1 0
151
  11 55 1 0
 
173
  26 77 1 0
174
  26 78 1 0
175
  26 79 1 0
176
+ 27 80 1 1
177
  28 81 1 0
178
  28 82 1 0
179
  29 83 1 0
6oxt/6oxt_input_conf_9.sdf CHANGED
@@ -2,95 +2,95 @@
2
  RDKit 3D
3
 
4
  89 92 0 0 0 0 0 0 0 0999 V2000
5
- -1.3434 -1.2331 0.5182 C 0 0 1 0 0 0 0 0 0 0 0 0
6
- -2.5475 -1.3088 -0.4802 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -4.2270 0.1749 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -5.4449 1.9279 1.5673 C 0 0 1 0 0 0 0 0 0 0 0 0
9
- -4.5638 2.3316 2.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -5.0972 4.2881 1.6121 C 0 0 1 0 0 0 0 0 0 0 0 0
11
- -5.0927 4.1518 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -2.1643 -1.6320 -1.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 5.1813 0.9901 -2.3527 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- 4.7569 -0.4773 -2.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 4.0915 -1.0914 -1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 2.9089 -0.2490 -0.8041 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 3.3265 1.1970 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 4.0092 1.8115 -1.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 1.0720 1.1326 1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.3417 -0.1046 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -6.1275 3.2435 1.2216 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -6.3913 3.5359 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -1.6372 -3.0297 -2.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -0.2752 -3.2581 -2.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 0.2052 -4.5573 -2.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -0.6692 -5.6401 -2.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -2.0272 -5.4249 -2.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -2.5100 -4.1263 -2.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 7.7101 0.5476 -2.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- -0.6727 2.7939 4.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 0.1773 1.1791 3.1075 C 0 0 2 0 0 0 0 0 0 0 0 0
32
- 0.3342 2.5524 3.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 0.5120 0.0297 4.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 6.4904 1.2128 -1.5555 C 0 0 2 0 0 0 0 0 0 0 0 0
35
- 0.8565 -0.1025 1.0605 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- -3.3611 -0.0870 -0.4503 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 1.6608 -2.3285 0.1874 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 3.1393 -1.0086 1.7347 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -1.8363 -1.0112 1.8530 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -4.5493 -0.6147 1.4439 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.6360 1.4613 0.4738 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -4.1453 3.6822 2.4878 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- -4.4770 4.7734 0.4185 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 6.3677 0.7996 -0.2027 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.1816 -1.0567 0.6503 S 0 0 0 0 0 6 0 0 0 0 0 0
46
- -0.8389 -2.2026 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -3.2102 -2.1038 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -6.1825 1.1620 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -5.1353 2.3359 3.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -3.6740 1.7077 2.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -5.5570 5.1424 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -5.2560 4.8983 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -4.4017 3.4001 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -3.0525 -1.5251 -2.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -1.4562 -0.8955 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 5.3797 1.3851 -3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 5.6030 -1.0990 -2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 4.0376 -0.5232 -3.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 4.8231 -1.2268 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 3.7431 -2.0988 -1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 2.1293 -0.2727 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 3.9787 1.2668 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 2.4496 1.8094 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 4.3393 2.8288 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 3.2554 1.9217 -2.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 0.8643 2.0027 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 2.1189 1.2230 2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -0.0091 -0.1834 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -0.8472 0.8645 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -7.0321 3.3434 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -7.1923 4.2798 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- -6.6923 2.6613 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 0.4319 -2.4325 -2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 1.2671 -4.7243 -2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- -0.2901 -6.6506 -2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- -2.7092 -6.2688 -2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- -3.5739 -3.9789 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 7.8148 0.8269 -3.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 8.6182 0.8534 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 7.6629 -0.5440 -2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- -1.6986 2.6891 4.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- -0.5586 3.8099 5.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- -0.5308 2.1007 5.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- -0.8684 1.0826 2.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 0.2046 3.3464 3.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 1.3492 2.6608 4.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 1.5418 0.1069 4.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 0.3972 -0.9437 3.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- -0.1517 0.0304 4.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- 6.6849 2.2915 -1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
91
- -3.0549 0.7381 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
92
- -2.7031 -1.4506 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
93
- 6.6910 -0.1126 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
94
  1 2 1 0
95
  16 1 1 0
96
  1 35 1 0
@@ -135,7 +135,7 @@
135
  31 41 1 0
136
  41 33 2 0
137
  41 34 2 0
138
- 1 42 1 1
139
  2 43 1 1
140
  4 44 1 1
141
  5 45 1 0
@@ -145,12 +145,12 @@
145
  7 49 1 0
146
  8 50 1 0
147
  8 51 1 0
148
- 9 52 1 6
149
  10 53 1 0
150
  10 54 1 0
151
  11 55 1 0
152
  11 56 1 0
153
- 12 57 1 6
154
  13 58 1 0
155
  13 59 1 0
156
  14 60 1 0
 
2
  RDKit 3D
3
 
4
  89 92 0 0 0 0 0 0 0 0999 V2000
5
+ -0.3054 -2.1441 1.7284 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ -1.5370 -1.2802 2.1242 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -2.8463 0.5766 1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -3.5346 2.5130 0.0223 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ -3.2303 3.2911 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -5.4550 3.6924 -0.7820 C 0 0 1 0 0 0 0 0 0 0 0 0
11
+ -6.1230 1.8122 -1.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -2.6530 -2.1242 2.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 5.3293 2.7712 0.2219 C 0 0 2 0 0 0 0 0 0 0 0 0
14
+ 4.1975 3.3929 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 2.8217 2.9613 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 2.6773 1.4338 0.5389 C 0 0 2 0 0 0 0 0 0 0 0 0
17
+ 3.8038 0.7984 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.1842 1.2394 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 0.6280 -1.4661 -1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.9525 -1.3285 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -5.0539 2.4970 0.0732 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -5.7822 1.3259 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -3.2302 -3.2386 1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -2.7990 -4.5618 2.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -3.3261 -5.5879 1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -4.2939 -5.3038 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -4.7360 -3.9940 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -4.2091 -2.9672 0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 7.8725 2.8066 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 0.7766 -1.0202 -4.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.8502 -1.7035 -2.1000 C 0 0 2 0 0 0 0 0 0 0 0 0
32
+ 1.4342 -2.1335 -3.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.7590 -2.7853 -1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 6.7041 3.2636 0.7280 C 0 0 2 0 0 0 0 0 0 0 0 0
35
+ 0.9539 -0.6737 0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -2.0615 -0.5245 0.9909 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 0.9515 1.3817 -1.4838 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 0.0665 1.5214 0.8626 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 0.0708 -2.9740 2.8457 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.3868 0.9288 2.1922 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.9159 1.2296 -0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -4.2745 4.2557 -1.3627 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -6.3316 3.2171 -1.8091 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 6.9248 2.8492 2.0729 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 1.0307 1.0096 -0.0872 S 0 0 0 0 0 6 0 0 0 0 0 0
46
+ -0.5907 -2.8251 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -1.2100 -0.5472 2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -3.1430 3.0916 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -2.2635 3.8015 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -3.2161 2.6543 -2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -5.9698 4.4730 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -7.0249 1.3428 -2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -5.3019 1.6404 -2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -2.2698 -2.5501 3.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -3.4812 -1.4750 3.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 5.2127 3.1242 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 4.3026 3.1050 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 4.2633 4.4867 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 2.6559 3.3708 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 2.0521 3.4012 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 2.7162 1.0647 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 3.7019 1.0600 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 3.7444 -0.2913 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 5.3456 0.8391 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 5.9424 0.7858 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -0.1692 -0.9410 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 0.1954 -2.4331 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 1.1501 -0.5950 2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 1.8251 -1.9926 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -5.3834 2.6137 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -6.7164 1.1626 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -5.2387 0.3784 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -2.0543 -4.8001 2.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -2.9886 -6.6106 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -4.7112 -6.1044 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -5.4984 -3.7720 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -4.5745 -1.9522 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 8.8003 3.2719 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 8.0300 1.7272 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 7.7229 3.0789 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 1.4114 -0.1287 -4.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -0.1965 -0.7397 -3.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 0.6130 -1.3510 -5.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 2.4371 -0.7835 -2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 0.7579 -2.9950 -3.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 2.3239 -2.4590 -4.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 3.6500 -2.9276 -2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 3.1017 -2.5154 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 2.2397 -3.7474 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ 6.6975 4.3601 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -1.5153 -0.4672 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
92
+ 0.5932 -3.7175 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 7.2180 1.9221 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
94
  1 2 1 0
95
  16 1 1 0
96
  1 35 1 0
 
135
  31 41 1 0
136
  41 33 2 0
137
  41 34 2 0
138
+ 1 42 1 6
139
  2 43 1 1
140
  4 44 1 1
141
  5 45 1 0
 
145
  7 49 1 0
146
  8 50 1 0
147
  8 51 1 0
148
+ 9 52 1 1
149
  10 53 1 0
150
  10 54 1 0
151
  11 55 1 0
152
  11 56 1 0
153
+ 12 57 1 1
154
  13 58 1 0
155
  13 59 1 0
156
  14 60 1 0
6oxu/6oxu_input_conf_0.sdf CHANGED
@@ -2,89 +2,89 @@
2
  RDKit 3D
3
 
4
  83 86 0 0 0 0 0 0 0 0999 V2000
5
- -1.1474 -1.8681 -2.5800 C 0 0 1 0 0 0 0 0 0 0 0 0
6
- -1.7924 -1.2553 -1.3060 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -2.4473 1.0440 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -2.9492 3.3169 -0.4239 C 0 0 1 0 0 0 0 0 0 0 0 0
9
- -3.0967 4.5827 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -4.2918 4.8944 0.7194 C 0 0 1 0 0 0 0 0 0 0 0 0
11
- -6.4189 3.9655 0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -2.8554 -2.1905 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 3.7382 1.9952 1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 4.4004 2.0080 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 3.7148 1.7101 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 2.3580 1.3866 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 1.6795 1.3799 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 2.3716 1.6780 1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 2.1937 -1.5927 -2.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.0406 -0.9835 -3.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -4.1415 3.4029 0.4984 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -5.4850 3.0100 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.3227 -3.0902 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -2.1429 -4.4619 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -1.6524 -5.2832 1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -1.3370 -4.7405 2.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -1.5096 -3.3768 2.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -2.0015 -2.5548 1.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 5.4673 1.2215 3.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 4.7509 -3.2001 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.7528 -1.9883 -0.8915 C 0 0 2 0 0 0 0 0 0 0 0 0
32
- 3.9826 -2.8985 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.6981 -2.6703 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 4.4826 2.3163 2.7972 C 0 0 1 0 0 0 0 0 0 0 0 0
35
- 1.0427 -0.6268 -2.2109 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- -2.3941 0.0473 -1.5940 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.3411 1.1906 -3.4584 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 0.2302 1.8177 -2.2480 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.6527 -3.1883 -2.3374 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -2.0940 0.9541 0.4971 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -2.9526 2.1561 -1.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -3.7043 5.5642 -0.4046 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- -5.6884 5.1804 0.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 5.1935 3.5431 2.6481 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- 1.4549 1.0458 -2.3210 S 0 0 0 0 0 6 0 0 0 0 0 0
46
- -1.9336 -1.9779 -3.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -1.0064 -1.0799 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -2.0146 3.3924 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -3.7303 4.4350 -2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -2.1287 4.9545 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -3.7850 5.2402 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -7.3293 4.1700 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -6.7079 3.5818 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -3.6650 -1.5986 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -3.3464 -2.7880 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 5.4596 2.2589 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 4.2407 1.7364 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 0.6189 1.1378 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 1.8340 1.6616 2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 1.8855 -2.5082 -2.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 2.9925 -1.1689 -2.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 0.4084 -1.4924 -4.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -0.5152 -0.0830 -3.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -3.9882 2.8645 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -5.5243 3.1867 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -5.7430 1.9607 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -2.3722 -4.8979 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -1.5124 -6.3459 1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -0.9523 -5.3790 3.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -1.2608 -2.9524 3.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -2.1298 -1.4905 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 5.9816 1.4852 4.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 6.2465 1.0946 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 4.9623 0.2605 3.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 4.1659 -3.8239 0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 5.6698 -3.7478 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 5.0306 -2.2774 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 3.0943 -1.0969 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 3.6753 -3.8425 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 4.6758 -2.4124 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 2.1004 -2.9321 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 0.8512 -2.0048 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 1.3277 -3.5885 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 3.7706 2.4635 3.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- -2.7338 0.2921 -2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- -0.3116 -3.5457 -3.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 4.6176 4.1448 2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
88
  1 2 1 0
89
  16 1 1 0
90
  1 35 1 0
@@ -161,7 +161,7 @@
161
  26 71 1 0
162
  26 72 1 0
163
  26 73 1 0
164
- 27 74 1 1
165
  28 75 1 0
166
  28 76 1 0
167
  29 77 1 0
 
2
  RDKit 3D
3
 
4
  83 86 0 0 0 0 0 0 0 0999 V2000
5
+ -0.8752 -0.7460 -1.4512 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ -2.3885 -1.1159 -1.4013 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -3.6303 0.5784 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -4.7957 2.3661 0.9197 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ -3.7065 3.0442 1.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -5.4480 4.5545 1.6528 C 0 0 1 0 0 0 0 0 0 0 0 0
11
+ -4.7429 5.4025 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -2.8511 -1.8901 -2.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 5.9204 2.0365 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 4.7521 2.7135 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 3.5065 2.3431 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 3.4241 1.2810 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 4.5755 0.6111 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.8174 0.9878 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 1.8183 -1.2541 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.3732 -0.2038 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -5.7688 3.4948 0.6066 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -5.6248 4.2249 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -2.7891 -3.3949 -2.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -1.8070 -4.1320 -3.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -1.7575 -5.5219 -3.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -2.6898 -6.1898 -2.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -3.6718 -5.4680 -1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -3.7221 -4.0777 -1.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 7.8568 3.6216 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 2.8133 -3.5252 2.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.3650 -1.0137 1.9230 C 0 0 2 0 0 0 0 0 0 0 0 0
32
+ 3.3708 -2.1087 2.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 1.2403 -0.8703 2.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 7.2763 2.4400 0.9109 C 0 0 1 0 0 0 0 0 0 0 0 0
35
+ 1.1203 -0.0324 0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -3.2139 0.0891 -1.2603 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 1.0690 2.0107 -1.5199 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 2.0340 -0.1594 -2.3512 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.0972 -1.8834 -1.8368 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.4057 0.0717 1.0242 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -4.3107 1.7309 -0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -4.3609 4.0866 2.4539 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -5.0763 5.7511 0.9607 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 7.1604 2.7843 2.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 1.8413 0.8081 -1.2865 S 0 0 0 0 0 6 0 0 0 0 0 0
46
+ -0.7414 0.0170 -2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -2.5626 -1.7414 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -5.3230 1.6352 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -3.2249 2.3620 2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -2.9215 3.4739 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -6.2951 4.7804 2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -4.9245 6.2593 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -3.6793 5.1453 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -2.2853 -1.5579 -3.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -3.8977 -1.6420 -2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 4.8126 3.5349 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 2.6118 2.8751 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 4.5169 -0.2053 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 6.7077 0.4553 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 1.1439 -2.1172 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 2.6435 -1.5175 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -0.6932 -0.8807 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -0.8293 0.7678 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -6.7951 3.1209 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -5.2422 3.6262 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -6.6121 4.5969 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -1.0618 -3.6250 -3.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -0.9856 -6.0822 -3.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -2.6505 -7.2721 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -4.4012 -5.9861 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -4.4947 -3.5283 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 8.8362 3.8959 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 7.2200 4.5083 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 7.9744 3.3923 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 3.5913 -4.2223 2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 2.4792 -3.8519 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 1.9746 -3.6108 3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 2.9203 -0.0675 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 4.2223 -2.0881 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 3.7772 -1.8678 3.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 1.6496 -0.7524 3.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 0.6281 0.0123 2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 0.5787 -1.7413 2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 7.9618 1.5862 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -3.3961 0.6757 -2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 0.7621 -1.5386 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 8.0551 2.9892 2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
88
  1 2 1 0
89
  16 1 1 0
90
  1 35 1 0
 
161
  26 71 1 0
162
  26 72 1 0
163
  26 73 1 0
164
+ 27 74 1 6
165
  28 75 1 0
166
  28 76 1 0
167
  29 77 1 0
6oxu/6oxu_input_conf_1.sdf CHANGED
@@ -2,89 +2,89 @@
2
  RDKit 3D
3
 
4
  83 86 0 0 0 0 0 0 0 0999 V2000
5
- -0.8598 -0.7822 1.0321 C 0 0 1 0 0 0 0 0 0 0 0 0
6
- -2.3481 -0.6408 0.5943 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -4.0355 1.1822 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -5.3760 3.0940 0.7996 C 0 0 1 0 0 0 0 0 0 0 0 0
9
- -5.3091 4.5581 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -7.0556 4.3481 -0.3114 C 0 0 1 0 0 0 0 0 0 0 0 0
11
- -6.3351 4.3672 -2.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -2.6990 -1.3692 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 6.0710 1.9815 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 4.8191 2.4787 -0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 3.6379 2.0709 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 3.6979 1.1443 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 4.9265 0.6451 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 6.1045 1.0604 0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 2.1358 -1.8588 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.1509 -0.3339 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -6.1237 3.1676 -0.5117 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -5.3217 3.5634 -1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.2924 -2.8210 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -2.7100 -3.7472 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -2.3370 -5.0893 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -1.5612 -5.5238 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -1.1500 -4.6160 -1.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -1.5200 -3.2749 -1.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 8.6520 1.9572 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 2.9701 -4.5937 -2.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.3878 -2.4135 -1.0355 C 0 0 2 0 0 0 0 0 0 0 0 0
32
- 2.8208 -3.8895 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 3.4339 -1.5765 -1.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 7.3117 2.4793 -1.2632 C 0 0 1 0 0 0 0 0 0 0 0 0
35
- 1.5778 -0.4829 0.3595 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- -2.7376 0.7745 0.5240 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 1.2964 1.7640 1.5272 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 2.5413 -0.0929 2.6992 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.7017 -0.0611 2.2661 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -5.0121 0.4585 0.4518 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.0691 2.5269 0.7036 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -6.5119 5.1685 0.7313 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- -7.1219 5.0661 -1.5475 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 7.1942 2.1290 -2.6425 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.1937 0.6232 1.4913 S 0 0 0 0 0 6 0 0 0 0 0 0
46
- -0.6708 -1.8311 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -2.9633 -1.0643 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -5.9734 2.5577 1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -4.4502 5.0726 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -5.2378 4.6789 2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -8.0632 4.0415 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -7.0016 3.7102 -3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -5.8742 5.0805 -3.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -2.2613 -0.8130 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -3.7816 -1.3286 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 4.7661 3.1854 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 2.6844 2.4661 -0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 4.9786 -0.0696 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 7.0447 0.6448 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 3.0847 -1.8772 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 1.4495 -2.5149 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -0.0186 0.7152 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -0.0002 -0.8893 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -6.6806 2.2486 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -4.4685 4.1984 -1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -4.9399 2.7049 -2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -3.3394 -3.4386 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -2.6749 -5.7991 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -1.2845 -6.5703 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -0.5558 -4.9555 -2.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -1.2094 -2.5863 -2.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 8.8172 2.2231 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 8.7227 0.8687 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 9.4717 2.3808 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 3.8082 -4.1923 -2.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 2.0578 -4.5023 -2.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 3.1641 -5.6600 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 1.4576 -2.3784 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 2.0746 -4.4379 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 3.7685 -3.9592 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 3.1215 -0.5321 -1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 4.4009 -1.6093 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 3.5754 -1.9355 -2.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 7.3212 3.5752 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- -2.0734 1.4952 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- -0.3532 0.8342 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 7.8945 2.5984 -3.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
88
  1 2 1 0
89
  16 1 1 0
90
  1 35 1 0
@@ -129,7 +129,7 @@
129
  31 41 1 0
130
  41 33 2 0
131
  41 34 2 0
132
- 1 42 1 1
133
  2 43 1 1
134
  4 44 1 1
135
  5 45 1 0
@@ -147,7 +147,7 @@
147
  15 57 1 0
148
  16 58 1 0
149
  16 59 1 0
150
- 17 60 1 6
151
  18 61 1 0
152
  18 62 1 0
153
  20 63 1 0
@@ -167,7 +167,7 @@
167
  29 77 1 0
168
  29 78 1 0
169
  29 79 1 0
170
- 30 80 1 6
171
  32 81 1 0
172
  35 82 1 0
173
  40 83 1 0
 
2
  RDKit 3D
3
 
4
  83 86 0 0 0 0 0 0 0 0999 V2000
5
+ -0.2843 -2.3760 -0.3886 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ -0.8472 -1.3941 0.6711 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -2.0662 0.7515 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -3.4120 2.6465 0.3062 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ -2.4173 3.6532 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -4.5424 4.6017 -0.3892 C 0 0 1 0 0 0 0 0 0 0 0 0
11
+ -5.7127 3.9188 -2.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.3802 -2.1053 1.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 4.2763 2.7400 1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 4.7091 2.5540 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 3.8806 1.9427 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 2.6081 1.5040 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 2.1452 1.7044 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 2.9779 2.3161 1.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 2.9110 -1.6021 -1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.3445 -1.6901 -1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -4.7085 3.0990 -0.3188 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -4.9347 2.7246 -1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -2.6253 -2.9388 1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -3.8972 -2.3642 1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -5.0464 -3.1274 1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -4.9364 -4.4726 1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -3.6783 -5.0558 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.5278 -4.2937 1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 6.6071 3.5619 2.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 3.4256 -2.9705 -5.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.2427 -2.5895 -2.4951 C 0 0 2 0 0 0 0 0 0 0 0 0
32
+ 2.9559 -2.0499 -3.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.7195 -4.0100 -2.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 5.1215 3.4029 2.4047 C 0 0 1 0 0 0 0 0 0 0 0 0
35
+ 1.5804 -0.9193 -1.2996 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -1.8519 -0.5009 0.1123 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.1611 0.8549 -3.0575 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 0.2066 1.2496 -1.5253 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 0.6650 -3.2686 0.2097 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -1.4181 1.2911 1.4796 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -3.1316 1.2913 -0.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -3.1395 4.8771 -0.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -5.2334 5.0573 -1.5541 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 4.5674 4.6924 2.6537 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 1.5409 0.7390 -1.7560 S 0 0 0 0 0 6 0 0 0 0 0 0
46
+ -1.1044 -2.9990 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -0.0103 -0.7749 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -3.4908 2.7607 1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -1.9891 3.3270 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.5876 3.8436 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -4.9408 5.1138 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -6.7820 3.8117 -2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -5.5854 4.0812 -3.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -1.6003 -1.3511 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -0.5960 -2.7338 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 5.6899 2.8948 -0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 4.2344 1.8203 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 1.1378 1.4116 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 2.5986 2.4880 2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 3.0706 -2.0939 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 3.6932 -0.8352 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 0.5588 -2.4421 -2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -0.4076 -1.0474 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -5.5861 2.8052 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -3.9895 2.6451 -2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -5.4739 1.7823 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -4.0007 -1.3166 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -6.0273 -2.6734 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -5.8316 -5.0676 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -3.5916 -6.1072 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -1.5525 -4.7653 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 7.0773 2.6004 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 6.7709 4.2468 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 7.1273 4.0036 2.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 3.2932 -2.4794 -5.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 4.4860 -3.2160 -4.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 2.8515 -3.9005 -5.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 4.3371 -2.7009 -2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 3.4781 -1.0950 -4.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 1.8889 -1.8540 -4.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 2.8535 -4.3041 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 3.2812 -4.7326 -2.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 1.6672 -4.1321 -2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 5.0296 2.8144 3.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -2.5917 -0.8661 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 1.3595 -2.7054 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 5.0374 5.0691 3.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
88
  1 2 1 0
89
  16 1 1 0
90
  1 35 1 0
 
129
  31 41 1 0
130
  41 33 2 0
131
  41 34 2 0
132
+ 1 42 1 6
133
  2 43 1 1
134
  4 44 1 1
135
  5 45 1 0
 
147
  15 57 1 0
148
  16 58 1 0
149
  16 59 1 0
150
+ 17 60 1 1
151
  18 61 1 0
152
  18 62 1 0
153
  20 63 1 0
 
167
  29 77 1 0
168
  29 78 1 0
169
  29 79 1 0
170
+ 30 80 1 1
171
  32 81 1 0
172
  35 82 1 0
173
  40 83 1 0
6oxu/6oxu_input_conf_2.sdf CHANGED
@@ -2,89 +2,89 @@
2
  RDKit 3D
3
 
4
  83 86 0 0 0 0 0 0 0 0999 V2000
5
- -0.1888 -1.9037 -0.9752 C 0 0 1 0 0 0 0 0 0 0 0 0
6
- -1.2801 -1.3725 -0.0096 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -2.2551 0.8098 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -3.2026 2.9353 0.8739 C 0 0 1 0 0 0 0 0 0 0 0 0
9
- -3.2894 4.2936 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -5.1529 4.0675 1.5736 C 0 0 1 0 0 0 0 0 0 0 0 0
11
- -6.5551 3.3383 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -2.5312 -2.2936 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 4.3897 3.2056 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 2.9920 3.1876 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 2.3421 2.1136 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 3.0906 1.0383 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 4.4856 1.0628 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 5.1278 2.1392 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 3.3992 -2.0393 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 1.1372 -1.1053 -0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -4.6508 2.6745 1.2367 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -5.5756 2.1992 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -3.3570 -2.3200 -1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -3.0545 -3.2160 -2.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -3.7992 -3.2119 -3.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -4.8586 -2.3213 -3.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -5.1788 -1.4343 -2.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -4.4328 -1.4352 -1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 5.5939 5.3760 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 4.2944 -4.4788 1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 3.3194 -3.5433 -0.7114 C 0 0 2 0 0 0 0 0 0 0 0 0
32
- 3.1219 -4.4224 0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 4.5589 -3.9744 -1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 5.0831 4.3813 -1.2888 C 0 0 1 0 0 0 0 0 0 0 0 0
35
- 2.0864 -1.4974 0.1112 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- -1.6501 0.0085 -0.3178 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 0.9391 0.1175 1.7489 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 3.1606 -0.8843 2.3676 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- 0.0891 -3.2798 -0.6984 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -2.4754 0.5268 1.7676 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -2.6181 1.9707 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -4.3071 5.0179 0.9048 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- -6.4907 4.1451 1.0906 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 6.1672 3.8990 -2.0779 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.2603 -0.3329 1.3787 S 0 0 0 0 0 6 0 0 0 0 0 0
46
- -0.5877 -1.8589 -1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -0.8720 -1.3949 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -2.5987 3.0438 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -2.3442 4.8417 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -3.5685 4.2137 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -5.1337 4.2839 2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -7.5806 2.9898 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -6.2661 3.9544 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -3.1788 -1.9736 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -2.2378 -3.3189 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 2.3981 4.0155 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 1.2574 2.1274 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 5.0808 0.2560 0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 6.2153 2.1496 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 3.6993 -1.4747 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 4.1919 -1.8873 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 1.6273 -1.3204 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 0.9402 -0.0312 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -4.7439 1.9880 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -6.1220 1.3105 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -5.0739 1.9224 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -2.2324 -3.9210 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -3.5508 -3.9054 -4.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -5.4398 -2.3232 -4.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -6.0104 -0.7453 -2.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -4.7021 -0.7475 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 4.7748 5.7736 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 6.0979 6.2167 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 6.3276 4.9110 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 5.1840 -4.9139 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 4.0334 -5.1128 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 4.5501 -3.4907 1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 2.4599 -3.7124 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 2.2413 -4.0819 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 2.8994 -5.4472 0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 5.4827 -3.7814 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 4.6210 -3.4227 -2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 4.5138 -5.0413 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 4.3905 4.8849 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- -1.8299 0.2762 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 0.6366 -3.2602 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 6.7241 4.6635 -2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
88
  1 2 1 0
89
  16 1 1 0
90
  1 35 1 0
@@ -161,7 +161,7 @@
161
  26 71 1 0
162
  26 72 1 0
163
  26 73 1 0
164
- 27 74 1 6
165
  28 75 1 0
166
  28 76 1 0
167
  29 77 1 0
 
2
  RDKit 3D
3
 
4
  83 86 0 0 0 0 0 0 0 0999 V2000
5
+ -0.5772 -1.0553 0.8450 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ -1.9248 -0.8377 1.5870 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -3.4675 0.9851 0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -5.0933 2.4510 0.0435 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ -4.2505 3.6022 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -6.4553 3.9703 -1.1510 C 0 0 1 0 0 0 0 0 0 0 0 0
11
+ -7.0583 2.7893 -3.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -2.4825 -2.1126 2.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 6.6537 1.4773 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 6.3363 0.2750 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 5.0635 0.0516 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 4.0793 1.0277 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 4.3691 2.2320 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.6477 2.4493 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 1.9524 -0.8674 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.0194 0.2924 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -6.3047 2.4945 -0.8555 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -6.1530 1.8958 -2.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -2.9466 -3.1976 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -2.0430 -4.1464 0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -2.4697 -5.1349 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -3.8051 -5.1890 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -4.7155 -4.2576 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -4.2896 -3.2673 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 8.3995 3.0319 -1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 1.9914 0.8245 -4.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.5394 -0.3913 -2.1283 C 0 0 2 0 0 0 0 0 0 0 0 0
32
+ 1.4563 0.2649 -3.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 3.2001 -1.5830 -2.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 8.0546 1.6518 -0.9494 C 0 0 1 0 0 0 0 0 0 0 0 0
35
+ 1.4918 0.2885 0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -2.9306 -0.2483 0.7028 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.5140 -0.3343 2.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 1.9890 2.0741 1.7955 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 0.3163 -1.8144 1.6646 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.1218 1.7935 1.7287 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -4.4454 1.1797 -0.0322 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -5.1527 4.5588 -1.0642 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -6.9892 4.0926 -2.4698 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 8.9864 1.3434 0.0883 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 2.4714 0.7851 1.3475 S 0 0 0 0 0 6 0 0 0 0 0 0
46
+ -0.7736 -1.6722 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -1.7302 -0.1336 2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -5.4155 2.6588 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -3.5460 3.2766 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -3.6716 4.0894 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -7.1128 4.4826 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -8.0996 2.4524 -3.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -6.7636 2.8416 -4.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -1.7435 -2.5323 2.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -3.3340 -1.8261 2.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 7.1037 -0.4885 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 4.8577 -0.8749 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 3.6080 3.0041 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 5.8389 3.3976 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 2.6955 -1.4460 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 1.1371 -1.5642 -0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -0.1785 1.0715 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -0.5154 0.6195 -0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -7.1987 2.0758 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -6.4388 0.8415 -2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -5.1234 1.9814 -2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -0.9986 -4.1232 1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -1.7603 -5.8673 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -4.1376 -5.9635 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -5.7596 -4.3081 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -5.0146 -2.5541 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 8.3069 3.8023 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 9.4401 3.0583 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 7.7585 3.3020 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 2.8278 1.5086 -4.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 1.2028 1.3802 -4.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 2.3277 0.0282 -4.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 3.3200 0.3535 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 0.6580 -0.4555 -3.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 0.9942 1.0945 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 3.7321 -1.2710 -3.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 3.9357 -2.0604 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 2.4579 -2.3371 -3.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 8.1915 0.9120 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -3.3512 -0.8184 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 0.9726 -1.2218 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 9.8792 1.4493 -0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
88
  1 2 1 0
89
  16 1 1 0
90
  1 35 1 0
 
161
  26 71 1 0
162
  26 72 1 0
163
  26 73 1 0
164
+ 27 74 1 1
165
  28 75 1 0
166
  28 76 1 0
167
  29 77 1 0
6oxu/6oxu_input_conf_3.sdf CHANGED
@@ -2,89 +2,89 @@
2
  RDKit 3D
3
 
4
  83 86 0 0 0 0 0 0 0 0999 V2000
5
- -0.8743 -0.7945 -1.4229 C 0 0 1 0 0 0 0 0 0 0 0 0
6
- -2.3814 -1.1842 -1.3274 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -3.6039 0.5846 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -4.7515 2.4315 0.8204 C 0 0 1 0 0 0 0 0 0 0 0 0
9
- -3.6486 3.1841 1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -5.5282 4.5501 1.5677 C 0 0 1 0 0 0 0 0 0 0 0 0
11
- -4.9157 5.6626 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -2.8510 -2.0364 -2.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 5.9387 2.0471 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 4.7743 2.7219 0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 3.5219 2.3450 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 3.4292 1.2800 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 4.5762 0.6131 -1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 5.8248 0.9960 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 1.8654 -1.2517 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.3457 -0.2194 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -5.7177 3.5392 0.4488 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -5.4354 4.3261 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.8488 -3.5263 -2.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -1.8612 -4.3496 -2.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -1.8693 -5.7255 -2.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -2.8647 -6.2917 -1.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -3.8526 -5.4833 -1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -3.8450 -4.1072 -1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 7.8576 3.6490 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 3.0021 -3.4759 2.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.4441 -0.9873 1.8751 C 0 0 2 0 0 0 0 0 0 0 0 0
32
- 3.5045 -2.0392 2.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.3432 -0.8857 2.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 7.3027 2.4581 0.7558 C 0 0 1 0 0 0 0 0 0 0 0 0
35
- 1.1481 -0.0397 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- -3.2262 0.0125 -1.2391 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 1.0555 1.9907 -1.5637 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 2.0131 -0.1815 -2.3970 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.0890 -1.9266 -1.8114 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -3.3301 0.1650 1.0453 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.3070 1.7105 -0.3297 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -4.2937 4.2556 2.2352 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- -5.4756 5.8400 0.9589 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 7.2125 2.7907 2.1394 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- 1.8374 0.7937 -1.3372 S 0 0 0 0 0 6 0 0 0 0 0 0
46
- -0.7711 -0.0460 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -2.5306 -1.7593 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -5.2638 1.7555 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -3.1116 2.5589 2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -2.9094 3.5977 0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -6.3348 4.5300 2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -5.2161 6.4897 -0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -3.8230 5.6637 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -2.2593 -1.8009 -3.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -3.8821 -1.7691 -2.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 4.8456 3.5423 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 2.6299 2.8720 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 4.5083 -0.2044 -1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 6.7137 0.4697 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 1.1952 -2.1184 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 2.6740 -1.5195 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -0.6457 -0.8771 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -0.8003 0.7559 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -6.7438 3.1559 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -4.7543 3.8464 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -6.3848 4.4870 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -1.0703 -3.9207 -3.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -1.0939 -6.3527 -3.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -2.8709 -7.3630 -1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -4.6301 -5.9237 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -4.6233 -3.4896 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 8.8536 3.9135 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 7.2290 4.5367 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 7.9313 3.4356 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 3.8146 -4.1393 2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 2.6595 -3.8183 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 2.1833 -3.5922 3.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 2.9613 -0.0199 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 4.3332 -1.9877 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 3.9310 -1.7775 3.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 1.7751 -0.7733 3.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 0.7085 -0.0126 2.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 0.6999 -1.7708 2.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 7.9931 1.6100 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- -3.4326 0.5470 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 0.7577 -1.5712 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 8.1093 3.0087 2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
88
  1 2 1 0
89
  16 1 1 0
90
  1 35 1 0
@@ -147,7 +147,7 @@
147
  15 57 1 0
148
  16 58 1 0
149
  16 59 1 0
150
- 17 60 1 6
151
  18 61 1 0
152
  18 62 1 0
153
  20 63 1 0
@@ -161,13 +161,13 @@
161
  26 71 1 0
162
  26 72 1 0
163
  26 73 1 0
164
- 27 74 1 6
165
  28 75 1 0
166
  28 76 1 0
167
  29 77 1 0
168
  29 78 1 0
169
  29 79 1 0
170
- 30 80 1 1
171
  32 81 1 0
172
  35 82 1 0
173
  40 83 1 0
 
2
  RDKit 3D
3
 
4
  83 86 0 0 0 0 0 0 0 0999 V2000
5
+ -0.2270 -1.6501 -1.4352 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ -1.3918 -1.3702 -0.4470 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -2.4931 0.6275 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -3.5097 2.6438 1.1110 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ -3.5005 4.1184 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -5.5069 3.6873 1.8348 C 0 0 1 0 0 0 0 0 0 0 0 0
11
+ -7.1262 2.8049 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -2.5623 -2.3794 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 5.1859 2.8157 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 3.8390 3.0086 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 2.8343 2.2184 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 3.1731 1.2159 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 4.5023 1.0359 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.5021 1.8281 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 2.9207 -1.9887 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 1.0239 -0.7700 -1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -4.9843 2.3717 1.2918 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -5.8061 2.1805 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -3.3418 -2.2801 -1.8786 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -4.4704 -1.4517 -1.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -5.1863 -1.3488 -3.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -4.7812 -2.0741 -4.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -3.6631 -2.9031 -4.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.9481 -3.0085 -3.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 6.6249 4.8498 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 5.1155 -4.4951 1.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.3061 -2.8556 1.0848 C 0 0 2 0 0 0 0 0 0 0 0 0
32
+ 4.5490 -3.6992 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.1433 -3.7394 1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 6.2608 3.6998 -1.3011 C 0 0 1 0 0 0 0 0 0 0 0 0
35
+ 1.7206 -1.1103 0.0834 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -1.8667 0.0060 -0.5432 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.4032 -0.2623 2.4309 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 0.6724 1.0005 1.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 0.1582 -3.0304 -1.3885 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -2.6907 0.1472 1.5991 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.9005 1.8539 0.0901 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -4.6166 4.7242 1.3996 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -6.8194 3.8874 1.3069 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 7.4191 2.9135 -1.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 1.8933 0.2233 1.1681 S 0 0 0 0 0 6 0 0 0 0 0 0
46
+ -0.5728 -1.4513 -2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -1.0051 -1.5127 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -2.9782 2.5369 2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -2.5760 4.6114 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -3.6007 4.2793 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -5.5479 3.7095 2.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -7.6876 3.1779 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -7.7564 2.0933 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -2.1916 -3.4054 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -3.2641 -2.2366 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 3.5646 3.7842 -1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 1.7972 2.4014 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 4.7689 0.2860 1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 6.5379 1.6762 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 3.7672 -1.3735 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 2.7177 -2.6644 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 0.7380 0.2839 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 1.7273 -0.9281 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -5.1802 1.5386 1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -5.3798 2.7256 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -5.9087 1.1336 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -4.8033 -0.8886 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -6.0614 -0.7066 -3.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -5.3388 -1.9958 -5.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -3.3496 -3.4732 -5.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -2.0811 -3.6656 -2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 7.3623 5.5060 -0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 7.0867 4.4831 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 5.7480 5.4490 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 4.4363 -5.2966 2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 5.3036 -3.8491 2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 6.0640 -4.9593 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 3.5953 -2.2120 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 4.3136 -4.3883 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 5.3379 -3.0292 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 1.8855 -4.4816 0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 2.3967 -4.2756 2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 1.2497 -3.1450 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 5.9154 4.0964 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -2.0248 0.4294 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 0.4874 -3.1754 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 8.1183 3.5190 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
88
  1 2 1 0
89
  16 1 1 0
90
  1 35 1 0
 
147
  15 57 1 0
148
  16 58 1 0
149
  16 59 1 0
150
+ 17 60 1 1
151
  18 61 1 0
152
  18 62 1 0
153
  20 63 1 0
 
161
  26 71 1 0
162
  26 72 1 0
163
  26 73 1 0
164
+ 27 74 1 1
165
  28 75 1 0
166
  28 76 1 0
167
  29 77 1 0
168
  29 78 1 0
169
  29 79 1 0
170
+ 30 80 1 6
171
  32 81 1 0
172
  35 82 1 0
173
  40 83 1 0
6oxu/6oxu_input_conf_4.sdf CHANGED
@@ -2,89 +2,89 @@
2
  RDKit 3D
3
 
4
  83 86 0 0 0 0 0 0 0 0999 V2000
5
- 0.5578 -0.2328 -0.8840 C 0 0 1 0 0 0 0 0 0 0 0 0
6
- -0.7624 -0.0095 -1.6681 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -2.9449 0.0986 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -5.0370 0.5769 0.4357 C 0 0 1 0 0 0 0 0 0 0 0 0
9
- -5.0761 -0.3665 1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -6.9253 1.0422 1.7798 C 0 0 1 0 0 0 0 0 0 0 0 0
11
- -6.4136 3.0885 2.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -0.4982 0.7919 -2.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 5.2967 2.0036 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 4.0481 2.5882 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 3.1305 1.9599 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 3.4415 0.7220 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 4.6996 0.1536 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 5.6148 0.7868 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 2.3392 -2.5423 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.3407 -1.0796 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -5.8923 1.7259 0.9113 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -5.2463 2.7052 1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -1.7433 1.1464 -3.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -2.6340 0.1547 -4.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -3.7825 0.4964 -4.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -4.0472 1.8302 -5.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -3.1634 2.8238 -4.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -2.0160 2.4847 -4.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 7.1753 3.6649 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 3.2595 -5.7394 2.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.1903 -3.5861 1.9964 C 0 0 2 0 0 0 0 0 0 0 0 0
32
- 3.2079 -4.7226 1.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 0.7559 -4.1190 2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 6.2885 2.7164 -1.6954 C 0 0 1 0 0 0 0 0 0 0 0 0
35
- 1.5781 -1.3152 1.1711 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- -1.7562 0.6679 -0.8416 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 3.1108 -0.6107 3.0805 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 1.2701 0.9278 2.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- 1.5327 -0.8533 -1.7326 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -3.2509 -1.0659 -0.7101 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -3.7287 1.0279 0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -6.3354 -0.1604 2.2866 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- -7.2621 1.9387 2.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 7.1079 1.7674 -2.3748 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.3045 -0.0458 2.0185 S 0 0 0 0 0 6 0 0 0 0 0 0
46
- 0.9505 0.7458 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -1.1504 -0.9945 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -5.5263 0.1123 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -4.2700 -0.1671 2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -4.9989 -1.4161 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -7.8313 0.7728 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -6.9952 3.9027 2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -6.1020 3.3932 3.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 0.0357 1.7161 -2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 0.1682 0.2278 -3.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 3.7875 3.5468 -0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 2.1826 2.4482 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 4.9879 -0.7682 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 6.5892 0.3306 -0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 3.3938 -2.2969 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 2.0102 -2.9752 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -0.0795 -2.0520 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -0.4014 -0.6190 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -6.3490 2.2824 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -4.7918 3.5661 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -4.4703 2.2255 2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -2.4498 -0.8935 -3.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -4.4696 -0.2800 -5.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -4.9397 2.0948 -5.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -3.3661 3.8641 -5.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -1.3371 3.2761 -3.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 7.8818 4.1767 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 6.5848 4.4199 -0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 7.7751 3.1196 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 4.0885 -6.4368 2.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 3.4168 -5.2470 3.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 2.3406 -6.3308 2.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 2.4218 -3.1138 2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 4.2099 -4.2887 1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 2.9885 -5.2421 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 0.4702 -4.6246 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 0.0422 -3.3096 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 0.6388 -4.8289 2.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 5.7430 3.2734 -2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- -1.6887 1.6635 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 1.2219 -1.7502 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 7.6966 2.2679 -2.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
88
  1 2 1 0
89
  16 1 1 0
90
  1 35 1 0
@@ -129,7 +129,7 @@
129
  31 41 1 0
130
  41 33 2 0
131
  41 34 2 0
132
- 1 42 1 1
133
  2 43 1 6
134
  4 44 1 6
135
  5 45 1 0
@@ -147,7 +147,7 @@
147
  15 57 1 0
148
  16 58 1 0
149
  16 59 1 0
150
- 17 60 1 6
151
  18 61 1 0
152
  18 62 1 0
153
  20 63 1 0
 
2
  RDKit 3D
3
 
4
  83 86 0 0 0 0 0 0 0 0999 V2000
5
+ -0.0176 -0.7360 -0.8272 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ -1.1065 0.1862 -0.2205 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -3.3792 0.5178 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -5.6323 0.5737 -1.8030 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ -6.7618 -0.3378 -2.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -7.7550 1.4859 -1.2131 C 0 0 1 0 0 0 0 0 0 0 0 0
11
+ -7.7485 0.4472 0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.0237 0.2599 1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 6.1846 0.8818 1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 5.0764 0.2659 2.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 4.2434 -0.5825 1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 4.5090 -0.8160 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 5.6370 -0.2565 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 6.4626 0.5930 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 2.8287 -0.1122 -2.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 1.3941 -0.1376 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -6.2982 1.4682 -0.7710 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -6.3450 0.9803 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -2.0428 1.1576 1.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -2.8267 0.6592 3.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -3.7527 1.4781 3.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -3.9028 2.8061 3.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -3.1248 3.3166 2.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.1945 2.5001 1.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 6.5547 2.4911 3.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 3.0058 1.0926 -5.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.6991 -0.9365 -4.0427 C 0 0 2 0 0 0 0 0 0 0 0 0
32
+ 3.4862 -0.2891 -5.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 1.2360 -1.1751 -4.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 7.1341 1.7934 2.3903 C 0 0 1 0 0 0 0 0 0 0 0 0
35
+ 2.3561 -0.8763 -1.5597 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -2.4220 -0.2923 -0.6424 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 4.2919 -2.5517 -1.7850 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 2.6901 -2.7039 0.1521 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.0935 -2.0251 -0.2018 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.2283 1.6934 -1.4608 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -4.5293 -0.1835 -1.3087 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -7.9396 0.4680 -2.2078 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -8.5543 1.2044 -0.0615 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 8.2790 1.0521 2.8075 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 3.4652 -1.9151 -0.7845 S 0 0 0 0 0 6 0 0 0 0 0 0
46
+ -0.2410 -0.8848 -1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -0.9660 1.1896 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -5.3314 1.1715 -2.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -6.8881 -1.1947 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -6.6091 -0.7303 -3.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -8.0650 2.4451 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -8.1219 0.5684 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -7.8157 -0.6123 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -1.1252 -0.7524 1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -0.0329 0.6169 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 4.8490 0.4259 3.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 3.3989 -1.0601 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 5.8891 -0.4832 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 7.3413 1.0243 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 3.8660 0.2002 -2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 2.2523 0.8142 -2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 1.3918 0.9283 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 1.7103 -0.2062 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -5.8499 2.4683 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -5.5817 0.2475 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -6.2184 1.8447 1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -2.7215 -0.3742 3.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -4.3561 1.0790 4.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -4.6261 3.4426 3.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -3.2431 4.3516 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -1.6019 2.9255 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 5.6443 3.0483 3.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 7.2887 3.1905 4.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 6.3325 1.7779 4.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 3.0840 1.8139 -4.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 3.6229 1.4642 -6.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 1.9688 1.0690 -5.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 3.1457 -1.9251 -3.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 4.5442 -0.2198 -4.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 3.4458 -0.9524 -6.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 0.6612 -0.2429 -4.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 1.1592 -1.6366 -5.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 0.7599 -1.8585 -3.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 7.4839 2.5758 1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -2.6939 -1.2370 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 0.7387 -2.5031 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 8.0798 0.1043 2.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
88
  1 2 1 0
89
  16 1 1 0
90
  1 35 1 0
 
129
  31 41 1 0
130
  41 33 2 0
131
  41 34 2 0
132
+ 1 42 1 6
133
  2 43 1 6
134
  4 44 1 6
135
  5 45 1 0
 
147
  15 57 1 0
148
  16 58 1 0
149
  16 59 1 0
150
+ 17 60 1 1
151
  18 61 1 0
152
  18 62 1 0
153
  20 63 1 0
6oxu/6oxu_input_conf_5.sdf CHANGED
@@ -2,89 +2,89 @@
2
  RDKit 3D
3
 
4
  83 86 0 0 0 0 0 0 0 0999 V2000
5
- -0.4261 -1.2656 0.7937 C 0 0 1 0 0 0 0 0 0 0 0 0
6
- -1.7418 -1.1706 1.6321 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -3.0181 0.8697 0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -4.4756 2.5438 0.1738 C 0 0 1 0 0 0 0 0 0 0 0 0
9
- -3.6973 3.1767 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -5.8297 4.1083 -0.9747 C 0 0 1 0 0 0 0 0 0 0 0 0
11
- -7.3829 2.7759 -2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -2.2468 -2.5352 2.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 6.5875 1.9694 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 6.6340 0.5700 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 5.5195 -0.1576 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 4.3507 0.5211 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 4.2820 1.9130 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 5.3976 2.6316 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 1.7713 -0.3935 -1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.3108 0.0941 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -5.9053 2.7834 -0.2457 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -6.4667 1.8543 -1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -3.0081 -3.3921 1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -4.4044 -3.4947 1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -5.1317 -4.2540 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -4.4705 -4.9200 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -3.0824 -4.8389 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -2.3527 -4.0795 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 7.6478 3.2736 -2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 2.2164 -0.4341 -4.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 1.0014 0.5034 -2.2326 C 0 0 2 0 0 0 0 0 0 0 0 0
32
- 0.8921 -0.1535 -3.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.6185 1.9017 -2.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 7.8036 2.7460 -0.7261 C 0 0 1 0 0 0 0 0 0 0 0 0
35
- 1.6775 0.0842 0.1595 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- -2.8276 -0.4744 0.9337 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 3.1486 -1.7905 0.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 2.6917 0.1322 2.5289 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- 0.3994 -2.2927 1.3533 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -2.2436 1.7004 1.3649 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.2001 1.1505 0.3229 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -4.5030 4.2375 -1.4948 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- -6.7919 4.0772 -2.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 8.0416 3.8462 0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.9492 -0.3753 1.2011 S 0 0 0 0 0 6 0 0 0 0 0 0
46
- -0.6663 -1.5686 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -1.5054 -0.5726 2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -4.2920 3.0866 1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -2.7367 3.5801 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -3.4995 2.4633 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -6.0328 4.9665 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -8.3639 2.8375 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -7.5247 2.4624 -3.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -1.4328 -3.1253 2.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -2.9160 -2.3223 3.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 7.5447 0.0380 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 5.5801 -1.2409 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 3.3731 2.4414 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 5.3418 3.7165 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 2.8227 -0.4125 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 1.4056 -1.4231 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 0.3945 0.4811 1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -0.2794 0.8365 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -6.5935 2.8247 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -5.6827 1.4790 -1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -6.9939 0.9929 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -4.9399 -2.9803 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -6.2105 -4.3324 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -5.0322 -5.5154 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -2.5645 -5.3712 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -1.2709 -4.0344 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 7.4842 2.4572 -2.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 8.5467 3.8251 -2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 6.8075 3.9729 -2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 2.8066 0.4784 -4.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 2.0376 -0.8536 -5.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 2.8130 -1.1626 -3.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- -0.0300 0.6272 -1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 0.3476 -1.1016 -3.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 0.2810 0.4840 -4.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 1.0947 2.5163 -3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 1.5465 2.4175 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 2.6765 1.8621 -2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 8.6934 2.1080 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- -3.5456 -1.0196 0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 1.2687 -2.2898 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 7.8687 3.5397 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
88
  1 2 1 0
89
  16 1 1 0
90
  1 35 1 0
@@ -129,9 +129,9 @@
129
  31 41 1 0
130
  41 33 2 0
131
  41 34 2 0
132
- 1 42 1 6
133
- 2 43 1 1
134
- 4 44 1 1
135
  5 45 1 0
136
  5 46 1 0
137
  6 47 1 1
@@ -161,7 +161,7 @@
161
  26 71 1 0
162
  26 72 1 0
163
  26 73 1 0
164
- 27 74 1 1
165
  28 75 1 0
166
  28 76 1 0
167
  29 77 1 0
 
2
  RDKit 3D
3
 
4
  83 86 0 0 0 0 0 0 0 0999 V2000
5
+ 0.4065 0.0451 -0.7279 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ -0.8637 0.0467 -1.6281 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -2.9029 -0.3082 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -4.9114 -0.3159 0.9859 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ -4.4511 -0.4368 2.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -6.0159 1.2686 2.4089 C 0 0 1 0 0 0 0 0 0 0 0 0
11
+ -5.8138 2.7565 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -0.6162 0.9171 -2.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 5.4953 1.7661 -0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 4.2502 2.4115 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 3.2554 1.9927 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 3.4839 0.9004 0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 4.7347 0.2783 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.7271 0.7070 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 2.2691 -2.2319 1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.2718 -0.8470 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -6.2082 0.4700 1.1284 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -6.5030 1.5257 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -1.7945 0.9870 -3.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -2.4530 2.2050 -4.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -3.5323 2.2764 -4.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -3.9635 1.1325 -5.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -3.3148 -0.0825 -5.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.2345 -0.1559 -4.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 6.2272 3.0440 -3.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 0.7311 -4.1632 4.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.5595 -3.3804 1.9798 C 0 0 2 0 0 0 0 0 0 0 0 0
32
+ 1.4791 -3.0942 3.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.2933 -4.6941 1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 6.6229 2.1882 -1.8695 C 0 0 1 0 0 0 0 0 0 0 0 0
35
+ 1.5158 -0.9682 1.3276 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -2.0501 0.5134 -0.9185 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.9604 -0.0234 3.1924 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 1.2495 1.4480 2.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 1.5367 -0.3790 -1.5052 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -2.7419 -1.5083 -0.0956 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -3.9450 0.4159 0.2131 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -4.8534 0.7783 3.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -5.8856 2.6484 2.0604 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 7.5949 2.9146 -1.1175 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 2.2451 0.3970 2.0047 S 0 0 0 0 0 6 0 0 0 0 0 0
46
+ 0.5939 1.0754 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -1.0494 -0.9844 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -5.0947 -1.2908 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -4.9566 -1.2651 2.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -3.3700 -0.5533 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -6.8719 1.1702 3.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -6.2986 3.6828 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -4.7600 2.8055 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -0.3461 1.9331 -2.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 0.2430 0.5379 -3.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 4.0328 3.2568 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 2.3080 2.5286 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 4.9552 -0.5238 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 6.7016 0.2184 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 2.3899 -2.4865 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 3.2802 -2.1215 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -0.0296 -1.8492 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -0.5193 -0.4799 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -7.0413 -0.2347 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -6.1813 1.2678 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -7.5854 1.7055 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -2.1266 3.1108 -3.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -4.0351 3.2253 -5.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -4.8010 1.1888 -6.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -3.6476 -0.9738 -5.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -1.7359 -1.1115 -4.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 7.1049 3.2416 -3.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 5.8534 4.0260 -2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 5.4669 2.5515 -3.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 1.2761 -5.1120 4.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -0.2662 -4.3340 3.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 0.6128 -3.8465 5.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 0.5366 -3.4855 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 0.9605 -2.1428 3.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 2.4886 -2.9808 3.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 2.3867 -4.8549 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 1.7497 -5.5543 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 3.3004 -4.6919 2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 7.1144 1.2865 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -2.3069 1.4925 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 1.4688 -1.3398 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 7.1352 3.3404 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
88
  1 2 1 0
89
  16 1 1 0
90
  1 35 1 0
 
129
  31 41 1 0
130
  41 33 2 0
131
  41 34 2 0
132
+ 1 42 1 1
133
+ 2 43 1 6
134
+ 4 44 1 6
135
  5 45 1 0
136
  5 46 1 0
137
  6 47 1 1
 
161
  26 71 1 0
162
  26 72 1 0
163
  26 73 1 0
164
+ 27 74 1 6
165
  28 75 1 0
166
  28 76 1 0
167
  29 77 1 0
6oxu/6oxu_input_conf_6.sdf CHANGED
@@ -2,89 +2,89 @@
2
  RDKit 3D
3
 
4
  83 86 0 0 0 0 0 0 0 0999 V2000
5
- 0.5010 -1.9679 -0.1560 C 0 0 1 0 0 0 0 0 0 0 0 0
6
- -0.8558 -1.9318 0.6139 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -2.0589 0.2098 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -3.4774 2.0501 0.1337 C 0 0 1 0 0 0 0 0 0 0 0 0
9
- -2.5830 3.0594 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -4.7243 3.9692 -0.4461 C 0 0 1 0 0 0 0 0 0 0 0 0
11
- -6.1321 3.2330 -2.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.3913 -3.3766 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 4.5775 3.2347 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 4.1806 2.1057 1.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 3.9333 0.8854 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 4.0671 0.7859 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 4.5085 1.8803 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 4.7546 3.0962 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 1.8147 0.3156 -2.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 1.0636 -0.5631 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -4.8533 2.4663 -0.3247 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -5.2701 2.0598 -1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.7350 -3.4636 1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -3.8229 -4.0792 0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -5.0637 -4.1573 1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -5.2303 -3.6238 2.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -4.1550 -3.0204 3.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -2.9114 -2.9455 2.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 4.5106 4.7258 3.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- -1.3617 -0.8992 -4.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 0.9990 -0.3451 -3.8398 C 0 0 2 0 0 0 0 0 0 0 0 0
32
- -0.4850 -0.5270 -3.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.6455 -1.6487 -4.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 4.8243 4.5925 1.6253 C 0 0 1 0 0 0 0 0 0 0 0 0
35
- 2.0884 -0.6196 -1.5737 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- -1.8704 -1.0854 -0.0183 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 4.5372 -0.8250 -2.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 3.7904 -1.8141 -0.1095 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- 1.4194 -2.6914 0.6728 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -1.3018 0.8495 1.0701 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -3.1926 0.6918 -0.2066 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -3.3522 4.2596 -0.7396 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- -5.5776 4.3930 -1.5087 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 6.1975 4.9219 1.4199 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- 3.7273 -0.7599 -1.1020 S 0 0 0 0 0 6 0 0 0 0 0 0
46
- 0.3857 -2.5385 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -0.6563 -1.5213 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -3.4235 2.1911 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -1.6860 3.2894 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -2.2601 2.7084 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -4.9943 4.4942 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -6.1642 3.3788 -3.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -7.1559 3.1128 -1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -0.6761 -3.9823 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -1.4730 -3.8496 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 4.0558 2.1527 2.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 3.6321 0.0263 1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 4.6746 1.7958 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 5.1028 3.9485 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 1.3130 1.2221 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 2.7532 0.6640 -3.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 0.2682 0.1052 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 1.4829 -0.1148 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -5.6409 2.1745 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -5.8068 1.1091 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -4.4093 1.9815 -2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -3.7084 -4.5116 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -5.8980 -4.6417 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -6.1963 -3.6869 3.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -4.2858 -2.6098 4.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -2.0781 -2.4819 3.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 4.6720 5.7561 3.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 3.4732 4.4578 3.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 5.1768 4.1019 3.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- -1.1281 -1.8994 -5.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- -2.4169 -0.8967 -4.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- -1.2359 -0.1898 -5.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 1.0337 0.3581 -4.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- -0.6018 -1.3030 -2.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- -0.8744 0.4054 -3.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 1.5882 -2.4303 -3.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 1.1585 -2.0260 -5.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 2.6994 -1.4935 -4.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 4.2176 5.3282 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- -2.6479 -1.5151 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 2.3228 -2.5952 0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 6.3494 5.7951 1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
88
  1 2 1 0
89
  16 1 1 0
90
  1 35 1 0
@@ -129,7 +129,7 @@
129
  31 41 1 0
130
  41 33 2 0
131
  41 34 2 0
132
- 1 42 1 6
133
  2 43 1 1
134
  4 44 1 1
135
  5 45 1 0
@@ -147,7 +147,7 @@
147
  15 57 1 0
148
  16 58 1 0
149
  16 59 1 0
150
- 17 60 1 1
151
  18 61 1 0
152
  18 62 1 0
153
  20 63 1 0
@@ -161,13 +161,13 @@
161
  26 71 1 0
162
  26 72 1 0
163
  26 73 1 0
164
- 27 74 1 6
165
  28 75 1 0
166
  28 76 1 0
167
  29 77 1 0
168
  29 78 1 0
169
  29 79 1 0
170
- 30 80 1 6
171
  32 81 1 0
172
  35 82 1 0
173
  40 83 1 0
 
2
  RDKit 3D
3
 
4
  83 86 0 0 0 0 0 0 0 0999 V2000
5
+ -0.4698 -0.8907 -0.6044 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ -1.9885 -1.0774 -0.3299 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -2.6860 1.1464 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -3.5576 3.2561 1.1106 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ -2.2968 3.9706 1.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -4.0066 5.5478 1.4715 C 0 0 1 0 0 0 0 0 0 0 0 0
11
+ -4.2758 6.3943 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -2.7038 -2.0782 -1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 2.3203 3.3231 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 3.2428 2.5416 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 3.3472 1.1678 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 2.5139 0.5639 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 1.6240 1.3363 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 1.5221 2.7076 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 2.4653 -2.1190 -1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.3628 -2.1406 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -4.3758 4.3971 0.5593 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -3.9862 4.9195 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -2.5097 -3.5425 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -2.8797 -4.0682 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -2.7117 -5.4248 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -2.1956 -6.2784 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -1.8404 -5.7724 -1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -1.9993 -4.4135 -1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 3.3091 5.5609 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 5.3147 -2.7434 -2.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.1556 -3.4978 -1.7946 C 0 0 2 0 0 0 0 0 0 0 0 0
32
+ 4.0560 -3.5935 -3.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.1299 -4.6376 -1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 2.2343 4.8214 -0.1432 C 0 0 1 0 0 0 0 0 0 0 0 0
35
+ 1.8369 -1.9358 -0.3760 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -2.6655 0.2234 -0.4494 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 1.9619 -1.4524 2.1031 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 4.0818 -1.4990 0.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.2778 -0.4911 -1.9694 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -2.1911 1.0006 1.6519 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -3.3329 2.2539 0.1127 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -2.6870 5.2980 1.9687 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -4.0336 6.7419 0.6967 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.3726 5.1105 -1.5307 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 2.6751 -1.1811 0.8736 S 0 0 0 0 0 6 0 0 0 0 0 0
46
+ -0.1287 -0.0683 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -2.1077 -1.3868 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -4.0945 2.8252 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -1.5376 4.0379 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.8329 3.4795 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -4.6857 5.6450 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -3.6489 7.0070 -1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -5.3228 6.6133 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -3.7909 -1.8932 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -2.4172 -1.8798 -2.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 3.8906 3.0120 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 4.0922 0.5890 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 1.0079 0.8815 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 0.8240 3.2888 1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 1.7194 -2.0193 -2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 3.1821 -1.3116 -1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 0.1164 -2.9213 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 0.1123 -2.5353 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -5.4509 4.1803 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -4.5382 4.4394 -1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -2.9151 4.7797 -1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -3.3041 -3.4272 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -3.0013 -5.8207 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -2.0685 -7.3374 -0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -1.4332 -6.4373 -2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -1.7074 -4.0401 -2.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 3.2047 5.3818 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 3.2437 6.6366 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 4.3142 5.2523 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 5.8647 -2.9428 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 5.0887 -1.6783 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 5.9765 -2.9697 -3.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 3.7829 -3.6561 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 3.4851 -3.3168 -3.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 4.3696 -4.6320 -3.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 2.6265 -5.6074 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 1.4422 -4.5194 -2.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 1.5494 -4.6935 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 1.2455 5.1815 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -2.9504 0.5497 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 0.0416 0.4314 -1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 2.3534 6.0827 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
88
  1 2 1 0
89
  16 1 1 0
90
  1 35 1 0
 
129
  31 41 1 0
130
  41 33 2 0
131
  41 34 2 0
132
+ 1 42 1 1
133
  2 43 1 1
134
  4 44 1 1
135
  5 45 1 0
 
147
  15 57 1 0
148
  16 58 1 0
149
  16 59 1 0
150
+ 17 60 1 6
151
  18 61 1 0
152
  18 62 1 0
153
  20 63 1 0
 
161
  26 71 1 0
162
  26 72 1 0
163
  26 73 1 0
164
+ 27 74 1 1
165
  28 75 1 0
166
  28 76 1 0
167
  29 77 1 0
168
  29 78 1 0
169
  29 79 1 0
170
+ 30 80 1 1
171
  32 81 1 0
172
  35 82 1 0
173
  40 83 1 0
6oxu/6oxu_input_conf_7.sdf CHANGED
@@ -2,89 +2,89 @@
2
  RDKit 3D
3
 
4
  83 86 0 0 0 0 0 0 0 0999 V2000
5
- -0.3142 -0.8460 -0.5904 C 0 0 1 0 0 0 0 0 0 0 0 0
6
- -1.8212 -0.9312 -0.2263 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -2.8267 1.2279 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -3.8847 3.2926 0.8962 C 0 0 1 0 0 0 0 0 0 0 0 0
9
- -2.8652 4.0235 1.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -4.5316 5.5499 1.1822 C 0 0 1 0 0 0 0 0 0 0 0 0
11
- -4.1819 6.4944 -0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -2.6441 -1.9738 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 2.4298 3.2398 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 3.2628 2.4630 -0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 3.4180 1.0950 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 2.7239 0.4908 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 1.9258 1.2571 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1.7706 2.6224 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 2.4932 -2.2496 -1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.4805 -2.1084 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -4.5454 4.4343 0.1600 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -3.7723 5.0398 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.4592 -3.4156 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -2.6811 -3.8332 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -2.5131 -5.1732 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -2.1361 -6.1117 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -1.9299 -5.7142 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -2.0972 -4.3740 -1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 3.4306 5.5059 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 5.2917 -3.0162 -3.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 3.1401 -3.6484 -1.8155 C 0 0 2 0 0 0 0 0 0 0 0 0
32
- 4.0005 -3.8196 -3.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 2.0759 -4.7572 -1.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 2.2784 4.7263 -0.2199 C 0 0 1 0 0 0 0 0 0 0 0 0
35
- 1.9491 -1.9754 -0.4104 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- -2.4240 0.3903 -0.4541 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.3285 -1.5352 2.0583 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 4.2993 -1.5774 0.4826 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.1797 -0.5468 -1.9889 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -2.7597 1.0038 1.7315 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -3.3259 2.3558 -0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -3.4075 5.3256 2.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- -4.3988 6.7816 0.4742 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 2.2191 4.9832 -1.6232 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.9166 -1.2546 0.7666 S 0 0 0 0 0 6 0 0 0 0 0 0
46
- 0.0884 0.0096 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -1.8959 -1.1393 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -4.6395 2.8001 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -1.8987 4.1441 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -2.6870 3.5094 2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -5.4363 5.5749 1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -3.4183 7.1661 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -5.1216 6.6728 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -3.7123 -1.7563 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -2.4533 -1.8540 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 3.8001 2.9304 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 4.0877 0.5199 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 1.4139 0.7988 2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 1.1354 3.2014 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 1.7065 -2.1734 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 3.2193 -1.4725 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 0.1571 -2.9266 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 0.2723 -2.4129 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -5.5602 4.1888 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -4.0098 4.5904 -1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -2.6894 4.9517 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -2.9936 -3.1226 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -2.6740 -5.4846 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -2.0064 -7.1549 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -1.6488 -6.4445 -1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -1.9355 -4.0847 -2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 3.4735 5.3588 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 3.3143 6.5789 0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 4.3924 5.2100 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 5.8363 -3.2137 -2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 5.1113 -1.9421 -3.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 5.9416 -3.2988 -3.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 3.7898 -3.7934 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 3.4257 -3.5431 -3.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 4.2646 -4.8788 -3.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 2.5355 -5.7453 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 1.3515 -4.6394 -2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 1.5310 -4.7525 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 1.3266 5.0700 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- -2.4983 0.7335 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 0.4315 0.2139 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 2.1913 5.9500 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
88
  1 2 1 0
89
  16 1 1 0
90
  1 35 1 0
@@ -167,7 +167,7 @@
167
  29 77 1 0
168
  29 78 1 0
169
  29 79 1 0
170
- 30 80 1 1
171
  32 81 1 0
172
  35 82 1 0
173
  40 83 1 0
 
2
  RDKit 3D
3
 
4
  83 86 0 0 0 0 0 0 0 0999 V2000
5
+ -1.2565 -0.3220 -0.3195 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ -2.6366 -0.9925 -0.0555 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -4.0932 0.9667 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -5.3567 2.9449 0.4374 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ -4.3027 4.0274 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -6.3346 5.0842 0.2028 C 0 0 1 0 0 0 0 0 0 0 0 0
11
+ -6.8506 5.2101 -2.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -2.8952 -2.3028 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 6.0178 1.6930 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 5.3894 0.9998 1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 4.0027 0.8374 1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 3.2374 1.3626 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 3.8392 2.0754 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.2259 2.2386 -0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 1.8409 -1.0932 -1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.0568 -1.1101 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -6.4293 3.6737 -0.3331 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -6.1926 3.8702 -1.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -2.2490 -3.5510 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -2.4769 -3.9615 1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -1.8794 -5.1218 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -1.0615 -5.8931 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -0.8451 -5.5073 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -1.4392 -4.3458 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 7.9568 3.0239 1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 5.0618 -3.0951 -2.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.0440 -2.0179 -1.1078 C 0 0 2 0 0 0 0 0 0 0 0 0
32
+ 3.7426 -2.3542 -2.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.6163 -3.2849 -0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 7.5184 1.8850 0.1023 C 0 0 1 0 0 0 0 0 0 0 0 0
35
+ 1.2939 -0.5435 -0.1058 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -3.6995 -0.0425 -0.4225 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 1.0074 1.4185 1.4995 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 0.9068 1.7905 -0.9927 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -1.1013 -0.0975 -1.7311 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.7698 1.0975 1.5684 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -4.8876 1.8132 -0.2966 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -4.9819 5.2920 0.6233 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -6.6901 5.9723 -0.8588 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 8.1574 0.6782 0.5149 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 1.4822 1.1270 0.1640 S 0 0 0 0 0 6 0 0 0 0 0 0
46
+ -1.2847 0.6666 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -2.7291 -1.1656 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -5.7688 2.6355 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -3.5541 4.0276 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -3.7730 3.9156 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -6.9922 5.2585 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -7.9241 5.0934 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -6.4104 5.7502 -2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -3.9762 -2.5056 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -2.6184 -2.1666 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 5.9880 0.5761 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 3.5304 0.2926 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 3.2431 2.5054 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 5.6863 2.7948 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 2.1515 -0.2718 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 1.0701 -1.6361 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -0.0718 -2.1397 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -0.1267 -1.1632 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -7.4248 3.2394 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -6.6177 3.0724 -2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -5.1237 3.9397 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -3.1296 -3.3889 1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -2.0596 -5.4294 2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -0.6002 -6.7991 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -0.2149 -6.1140 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -1.2625 -4.0643 -2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 7.4808 3.9701 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 7.7128 2.8125 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 9.0440 3.1533 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 5.5596 -3.2042 -3.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 4.9092 -4.0986 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 5.7353 -2.5485 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 3.7628 -1.4876 -0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 3.9486 -1.4242 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 3.0755 -2.9492 -3.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 3.4756 -3.9212 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 1.9099 -3.8739 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 2.1406 -3.0403 0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 7.8459 2.0826 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -3.8548 0.1338 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ -0.4535 0.6363 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 9.1126 0.8050 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
88
  1 2 1 0
89
  16 1 1 0
90
  1 35 1 0
 
167
  29 77 1 0
168
  29 78 1 0
169
  29 79 1 0
170
+ 30 80 1 6
171
  32 81 1 0
172
  35 82 1 0
173
  40 83 1 0
6oxu/6oxu_input_conf_8.sdf CHANGED
@@ -2,89 +2,89 @@
2
  RDKit 3D
3
 
4
  83 86 0 0 0 0 0 0 0 0999 V2000
5
- -1.0102 -1.5353 -1.3015 C 0 0 1 0 0 0 0 0 0 0 0 0
6
- -2.4515 -1.5063 -0.7148 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -2.7625 0.6946 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -3.0409 2.9068 1.1360 C 0 0 1 0 0 0 0 0 0 0 0 0
9
- -1.6011 3.3847 1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -2.9317 5.2502 1.5263 C 0 0 1 0 0 0 0 0 0 0 0 0
11
- -2.9705 5.8279 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -3.4319 -2.3769 -1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 3.2798 3.6086 0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 2.0134 3.5712 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.6284 2.4745 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 2.5020 1.3963 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.7763 1.4300 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 4.1555 2.5262 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 2.3165 -1.7051 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.0307 -0.8696 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -3.7987 4.1915 0.8624 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -3.9157 4.6506 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -3.6163 -3.7791 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -4.3738 -4.0023 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -4.5502 -5.2962 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -3.9746 -6.3792 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -3.2191 -6.1687 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -3.0408 -4.8756 -1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 3.7665 4.4848 2.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 4.2085 -4.5408 -1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 3.5175 -2.5201 -0.3423 C 0 0 2 0 0 0 0 0 0 0 0 0
32
- 3.0633 -3.6892 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 4.3294 -3.0115 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 3.6928 4.8065 1.4339 C 0 0 1 0 0 0 0 0 0 0 0 0
35
- 1.4237 -1.1496 -0.8924 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- -2.9737 -0.1349 -0.6461 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 0.9368 0.4689 -2.8057 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 3.2506 -0.4792 -2.5865 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.5849 -2.8823 -1.5432 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -2.1496 0.3998 1.4217 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -3.2834 1.9158 0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -1.6268 4.6941 1.7397 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- -2.8597 6.3560 0.6274 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 4.9695 5.2776 1.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- 2.0411 0.0268 -1.9767 S 0 0 0 0 0 6 0 0 0 0 0 0
46
- -1.0172 -1.0336 -2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -2.4095 -1.8904 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -3.3414 2.5350 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -0.9531 2.7409 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -1.1759 3.4427 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -3.3251 5.5882 2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -3.3396 6.6028 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -1.9761 5.5146 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -4.4281 -1.9151 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -3.1227 -2.4094 -2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 1.3206 4.4026 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 0.6550 2.4757 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 4.4815 0.6182 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 5.1496 2.5464 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 1.7202 -2.3791 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 2.6418 -0.8942 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -0.1348 0.2074 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -0.0740 -1.2801 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -4.8032 4.1442 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -4.9393 5.0047 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -3.7117 3.8857 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -4.8323 -3.1673 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -5.1374 -5.4584 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -4.1101 -7.3864 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -2.7619 -7.0108 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -2.4354 -4.7261 -2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 4.5261 3.7226 3.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 4.0568 5.3759 3.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 2.8038 4.1268 3.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 4.7002 -5.0988 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 4.9554 -3.9221 -2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 3.8266 -5.2721 -2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 4.1854 -1.8749 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 2.3655 -4.3335 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 2.5178 -3.2943 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 5.2773 -3.4588 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 3.7711 -3.7560 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 4.5737 -2.1792 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 2.9855 5.6299 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- -3.3976 0.2852 -1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 0.3711 -2.8100 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 4.9791 5.2194 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
88
  1 2 1 0
89
  16 1 1 0
90
  1 35 1 0
@@ -131,10 +131,10 @@
131
  41 34 2 0
132
  1 42 1 6
133
  2 43 1 1
134
- 4 44 1 1
135
  5 45 1 0
136
  5 46 1 0
137
- 6 47 1 1
138
  7 48 1 0
139
  7 49 1 0
140
  8 50 1 0
 
2
  RDKit 3D
3
 
4
  83 86 0 0 0 0 0 0 0 0999 V2000
5
+ -0.3090 -0.0666 -0.6721 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ -1.2537 0.3144 0.4987 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -2.8645 2.0640 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -4.5320 3.4785 -1.0966 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ -5.3110 3.4927 -2.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -6.8983 3.4333 -0.7208 C 0 0 1 0 0 0 0 0 0 0 0 0
11
+ -6.4337 1.9520 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -1.4539 -0.7368 1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 5.5108 2.0960 1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 4.2252 2.6303 1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 3.4123 2.1809 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 3.8732 1.1719 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 5.1651 0.6614 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.9707 1.1117 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 2.8495 -2.0084 -1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 1.0855 -0.5074 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -5.5922 3.8844 -0.0817 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -5.6161 3.1992 1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -2.1671 -2.0211 1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -3.5644 -2.0560 1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -4.2240 -3.2433 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -3.4964 -4.4112 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -2.1102 -4.3946 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -1.4495 -3.2080 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 6.0517 1.7849 3.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 0.7258 -4.0974 -2.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.9649 -2.8403 -2.4541 C 0 0 2 0 0 0 0 0 0 0 0 0
32
+ 1.6178 -3.2743 -3.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 3.8689 -4.0505 -2.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 6.3593 2.5745 2.6164 C 0 0 1 0 0 0 0 0 0 0 0 0
35
+ 2.0241 -0.7723 -1.3396 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -2.5387 0.7557 -0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 1.8478 1.6403 -2.1956 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 3.7171 0.1839 -3.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.8957 -1.1043 -1.4642 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -2.2186 3.0108 0.2341 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -4.0271 2.1521 -0.8804 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -6.6583 3.1147 -2.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -7.3862 2.2982 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 7.7450 2.4402 2.3102 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 2.8407 0.6119 -1.9705 S 0 0 0 0 0 6 0 0 0 0 0 0
46
+ -0.2306 0.8037 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -0.7897 1.1808 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -3.7075 4.1980 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -4.9125 2.8000 -3.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -5.3491 4.5017 -2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -7.6642 4.2163 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -5.8234 1.1207 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -6.9548 1.6038 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -2.0269 -0.2672 2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -0.4841 -0.9753 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 3.8524 3.4098 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 2.4290 2.6255 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 5.5579 -0.0777 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 6.9738 0.7014 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 3.8468 -1.7402 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 2.4300 -2.6389 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 1.5097 0.2317 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 0.9786 -1.4278 0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -5.5771 4.9753 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -6.1592 3.8328 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -4.6361 2.9887 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -4.1530 -1.1578 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -5.3069 -3.2547 0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -4.0078 -5.3358 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -1.5423 -5.3061 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -0.3682 -3.2256 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 6.6594 2.1478 4.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 6.2951 0.7240 3.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 4.9963 1.8648 4.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 1.1973 -5.0426 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 0.4799 -3.5548 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ -0.2161 -4.3296 -2.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 3.4650 -2.2410 -3.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 1.0726 -2.3873 -3.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 1.8099 -3.8581 -3.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 3.4766 -4.6862 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 3.9677 -4.6625 -3.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 4.8737 -3.7251 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 6.1719 3.6417 2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -3.0437 0.0988 -0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ -0.2429 -1.2942 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 8.2421 2.8534 3.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
88
  1 2 1 0
89
  16 1 1 0
90
  1 35 1 0
 
131
  41 34 2 0
132
  1 42 1 6
133
  2 43 1 1
134
+ 4 44 1 6
135
  5 45 1 0
136
  5 46 1 0
137
+ 6 47 1 6
138
  7 48 1 0
139
  7 49 1 0
140
  8 50 1 0
6oxu/6oxu_input_conf_9.sdf CHANGED
@@ -2,89 +2,89 @@
2
  RDKit 3D
3
 
4
  83 86 0 0 0 0 0 0 0 0999 V2000
5
- 0.1409 -0.8061 -0.9187 C 0 0 1 0 0 0 0 0 0 0 0 0
6
- -0.8503 -0.2381 0.1343 C 0 0 2 0 0 0 0 0 0 0 0 0
7
- -2.4441 1.6453 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -4.1435 3.2168 -0.4788 C 0 0 1 0 0 0 0 0 0 0 0 0
9
- -5.1392 3.6473 -1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -6.0026 4.2951 0.5225 C 0 0 1 0 0 0 0 0 0 0 0 0
11
- -7.2620 2.3958 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.3676 -1.2341 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 5.0059 2.6875 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 5.7810 1.6815 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 5.2406 0.8331 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 3.9025 0.9696 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.1183 1.9795 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 3.6678 2.8243 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 3.6257 -2.3822 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 1.5017 -1.1565 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -4.9951 3.1858 0.7756 C 0 0 1 0 0 0 0 0 0 0 0 0
22
- -5.8413 1.9459 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.6787 -1.9362 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -3.8808 -1.4189 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -5.0992 -2.0469 1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -5.1309 -3.1923 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -3.9439 -3.7190 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -2.7242 -3.0964 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 4.7682 4.6334 2.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 3.4577 -5.1955 -3.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 3.4503 -3.8048 -1.3474 C 0 0 2 0 0 0 0 0 0 0 0 0
32
- 3.3559 -3.8064 -2.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 2.2706 -4.5347 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 5.6682 3.5953 2.0254 C 0 0 1 0 0 0 0 0 0 0 0 0
35
- 2.5914 -1.4284 -1.2837 N 0 0 0 0 0 0 0 0 0 0 0 0
36
- -1.9434 0.4627 -0.5374 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 4.3006 -0.5638 -3.0064 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 2.1015 0.6247 -2.7806 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.3996 -1.9501 -1.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -1.9770 2.3078 0.8233 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- -3.5418 1.9674 -0.8183 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- -6.0192 4.5721 -0.8884 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- -7.2724 3.8073 0.9531 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 6.2353 2.7680 3.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- 3.2073 -0.0942 -2.1820 S 0 0 0 0 0 6 0 0 0 0 0 0
46
- 0.2607 -0.0280 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -0.2828 0.5296 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -3.3790 4.0024 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -5.7235 2.8011 -1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -4.6581 4.1356 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -5.7623 5.2234 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -7.5467 2.1961 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -7.9916 1.9149 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -1.5062 -0.6677 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -0.6039 -1.9840 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 6.8226 1.5585 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 5.8747 0.0811 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 2.0845 2.1189 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 3.0308 3.5891 1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 3.6105 -2.4057 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 4.6348 -2.0416 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 1.3682 -2.0567 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 1.8351 -0.3668 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -4.3900 3.3759 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -5.7569 1.6509 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -5.5673 1.0674 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -3.8669 -0.5184 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -6.0219 -1.6451 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -6.0770 -3.6851 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -3.9651 -4.6178 -0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -1.8103 -3.5301 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 3.9552 4.1543 3.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 5.3339 5.2278 3.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 4.3389 5.3199 1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 2.6381 -5.8449 -3.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 4.4031 -5.6715 -3.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 3.4198 -5.1255 -4.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 4.3569 -4.3555 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 2.4118 -3.3468 -3.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 4.1670 -3.1974 -3.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 2.2523 -5.5955 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 1.3160 -4.1018 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 2.3297 -4.4904 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 6.4920 4.1198 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- -2.5499 -0.0670 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- -0.4341 -1.7311 -2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 6.6862 3.3549 3.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
88
  1 2 1 0
89
  16 1 1 0
90
  1 35 1 0
@@ -147,7 +147,7 @@
147
  15 57 1 0
148
  16 58 1 0
149
  16 59 1 0
150
- 17 60 1 1
151
  18 61 1 0
152
  18 62 1 0
153
  20 63 1 0
@@ -167,7 +167,7 @@
167
  29 77 1 0
168
  29 78 1 0
169
  29 79 1 0
170
- 30 80 1 6
171
  32 81 1 0
172
  35 82 1 0
173
  40 83 1 0
 
2
  RDKit 3D
3
 
4
  83 86 0 0 0 0 0 0 0 0999 V2000
5
+ -0.7786 -1.3842 -0.9144 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ -2.2520 -1.7310 -0.5164 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ -3.5591 0.3492 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -4.7995 2.3386 0.0424 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ -3.7200 3.3680 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -5.6950 4.5231 -0.0735 C 0 0 1 0 0 0 0 0 0 0 0 0
11
+ -6.1116 4.8312 -2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -2.7700 -3.0437 -1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 6.1598 1.7820 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 6.1002 0.8054 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 4.9804 -0.0200 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 3.8973 0.1495 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 3.9287 1.1225 1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.0529 1.9377 1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 1.4303 0.6486 -1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.1498 -0.3972 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -5.8134 3.1592 -0.7174 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -5.5135 3.4532 -2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -2.6147 -4.2649 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -1.5903 -5.1915 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -1.4521 -6.3151 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -2.3395 -6.5246 1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -3.3641 -5.6107 1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -3.5026 -4.4870 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 8.7091 2.0171 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 2.8444 3.5490 -1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 0.8786 2.0707 -1.8671 C 0 0 2 0 0 0 0 0 0 0 0 0
32
+ 1.4229 3.1261 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -0.6464 2.1402 -1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 7.3567 2.6926 0.8884 C 0 0 1 0 0 0 0 0 0 0 0 0
35
+ 1.2308 0.1104 -0.2440 N 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -3.1513 -0.6317 -0.9078 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.7051 -1.8875 -0.7240 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 2.1763 -1.3364 1.6794 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 0.0034 -2.5727 -1.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.2574 0.4353 1.1191 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -4.3332 1.2322 -0.7356 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -4.3612 4.6457 0.4355 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -5.9528 5.4991 -1.0820 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 7.2197 3.7720 -0.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 2.4867 -0.9152 0.3309 S 0 0 0 0 0 6 0 0 0 0 0 0
46
+ -0.8115 -0.9371 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -2.3050 -1.8262 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -5.2661 1.9862 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -3.1988 3.1587 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -2.9674 3.4185 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -6.3929 4.6620 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -7.1835 4.7735 -2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -5.6296 5.4106 -3.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -2.3015 -3.2120 -2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -3.8443 -2.9550 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 6.9274 0.6785 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 4.9658 -0.7837 -1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 3.0855 1.2460 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 5.0643 2.7023 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 2.5036 0.6889 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 1.0248 -0.0426 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -0.7837 0.4760 0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -0.1161 -0.8824 1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -6.8283 2.7547 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -5.9503 2.7218 -2.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -4.4346 3.4920 -2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -0.8795 -5.0392 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -0.6461 -7.0216 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -2.2256 -7.3961 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -4.0539 -5.7739 2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -4.3078 -3.7847 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 8.8181 1.1317 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 9.5199 2.7168 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 8.8570 1.7234 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 3.5317 2.7017 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 2.8916 3.9945 -2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 3.1998 4.2938 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 1.2193 2.3524 -2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 0.7913 4.0208 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 1.3796 2.7565 0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -1.0987 2.1153 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -1.0588 1.3270 -2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -0.9566 3.0815 -2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 7.3429 3.1159 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -3.4467 -0.5405 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 0.9435 -2.3370 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 7.9204 4.4127 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
88
  1 2 1 0
89
  16 1 1 0
90
  1 35 1 0
 
147
  15 57 1 0
148
  16 58 1 0
149
  16 59 1 0
150
+ 17 60 1 6
151
  18 61 1 0
152
  18 62 1 0
153
  20 63 1 0
 
167
  29 77 1 0
168
  29 78 1 0
169
  29 79 1 0
170
+ 30 80 1 1
171
  32 81 1 0
172
  35 82 1 0
173
  40 83 1 0
6oxv/6oxv_input_conf_0.sdf CHANGED
@@ -2,92 +2,92 @@
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
- -2.7062 -2.8366 3.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -0.7372 -0.9887 1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 2.5422 0.8490 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 2.7315 3.8501 -2.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 4.9800 3.3146 -2.6182 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- 6.1807 2.5435 -2.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -1.2891 2.4488 -2.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.7161 1.1179 -2.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -2.3065 0.4430 -1.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -2.4613 1.0981 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -2.0737 2.4311 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -1.4836 3.1003 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -2.0468 -0.3714 3.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -3.1340 -1.4267 3.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -3.4039 -1.3700 5.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.5287 -0.1597 0.8866 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- 1.6058 -0.9231 0.0668 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- 3.6141 2.6581 -2.4923 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- 4.9001 4.4875 -1.6576 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- 6.2331 2.8656 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 2.2803 -2.1048 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 1.4463 -3.3533 0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 1.2815 -3.9203 2.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 0.5085 -5.0690 2.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -0.1001 -5.6693 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 0.0775 -5.1334 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 0.8529 -3.9859 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -0.5903 3.1639 -3.8355 C 0 0 2 0 0 0 0 0 0 0 0 0
33
- -1.4418 3.2730 -5.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- -4.8600 -1.6174 5.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -3.7136 -3.9445 3.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -1.7929 -0.1162 1.7895 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.6620 0.0151 -0.3403 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- -3.9812 1.1856 1.5628 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -3.7102 -1.0141 0.3553 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- 1.0967 0.3015 2.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 1.6315 0.8367 -2.2208 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- 3.5929 1.7009 -1.4184 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 3.5266 4.7348 -1.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 5.6444 4.1570 -0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- 0.6289 2.4989 -4.1681 O 0 0 0 0 0 0 0 0 0 0 0 0
46
- -3.1636 0.2373 0.8352 S 0 0 0 0 0 6 0 0 0 0 0 0
47
- -1.7525 -3.1074 3.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -2.5375 -2.8257 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -1.1069 -1.4588 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -0.4989 -1.7826 1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 1.8291 3.5925 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 2.4513 4.3975 -3.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 5.1075 3.6708 -3.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 7.0822 2.9431 -2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 6.1448 1.4703 -2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -1.5706 0.5944 -3.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -2.6266 -0.5887 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -2.2161 2.9435 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -1.1669 4.1334 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -2.3285 0.5981 3.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -1.1040 -0.6434 3.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -4.0613 -1.1603 3.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -3.1498 -0.3751 5.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -2.7556 -2.0781 5.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 0.2514 0.7408 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 1.1347 -1.2782 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 3.3301 2.1648 -3.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- 5.3371 5.3953 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- 7.2586 2.8795 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- 5.6633 2.1490 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- 3.1808 -2.4081 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 2.6485 -1.7617 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 1.7502 -3.4647 3.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 0.3813 -5.4942 3.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- -0.7037 -6.5633 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- -0.3864 -5.6109 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 0.9926 -3.5978 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- -0.3153 4.1762 -3.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- -1.6303 2.2912 -5.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- -2.4027 3.7532 -4.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- -0.9158 3.8617 -5.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- -4.9947 -1.4788 6.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- -5.1876 -2.6309 5.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- -5.5233 -0.9129 4.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- -4.7063 -3.6712 3.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- -3.7767 -4.1830 4.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- -3.4053 -4.8588 2.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 3.3187 0.3292 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 0.4031 0.8536 2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- 0.7954 1.8130 -3.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  1 31 1 0
93
  2 16 1 0
@@ -153,8 +153,8 @@
153
  15 60 1 0
154
  16 61 1 6
155
  17 62 1 6
156
- 18 63 1 6
157
- 19 64 1 6
158
  20 65 1 0
159
  20 66 1 0
160
  21 67 1 0
 
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
+ -0.0650 -3.3128 1.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -0.4996 -0.3073 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 3.2289 1.5587 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 6.0722 0.1729 2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 6.3228 1.8083 0.3592 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ 6.5453 1.0905 -0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -4.6908 2.4651 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -4.3350 2.6750 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -3.8231 1.6404 1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -3.6497 0.3782 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -4.0083 0.1385 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -4.5230 1.1799 -1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -0.6861 -1.0504 2.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -0.7600 -2.5903 3.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -0.1361 -3.0368 4.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.2161 1.1902 0.2452 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ 0.9412 1.5153 -0.7418 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ 5.2861 1.2318 1.3055 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ 7.6277 1.6173 1.1183 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ 7.8381 0.3304 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 0.6142 1.2990 -2.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 0.3681 -0.1190 -2.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -0.9273 -0.5383 -3.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -1.1677 -1.8540 -3.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -0.1136 -2.7590 -3.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 1.1830 -2.3450 -3.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.4245 -1.0307 -2.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -5.2666 3.6305 -1.8856 C 0 0 2 0 0 0 0 0 0 0 0 0
33
+ -5.6555 3.3625 -3.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -0.8208 -2.4578 5.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -0.2208 -4.8286 1.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -1.3765 -0.4643 1.7030 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.2024 0.8814 -0.3539 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -3.6752 -0.8732 2.7349 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.9976 -2.1441 0.6630 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 0.0924 1.8019 1.5141 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 3.3293 2.7695 0.3341 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 4.1474 0.6594 0.6604 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 7.3935 0.6977 2.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 8.5743 1.0728 0.1981 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -4.3004 4.6817 -1.8795 O 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -2.9975 -0.9349 1.4578 S 0 0 0 0 0 6 0 0 0 0 0 0
47
+ -0.4852 -2.9694 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 1.0017 -3.0605 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -0.9713 -0.7730 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 0.4405 -0.8398 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 5.6503 -0.0365 3.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 6.1154 -0.7757 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 6.1143 2.8656 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 6.6919 1.8428 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 5.7269 0.4437 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -4.4565 3.6638 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -3.5597 1.8264 2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -3.8948 -0.8511 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -4.7912 0.9639 -2.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 0.3631 -0.7286 2.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -1.1456 -0.5635 3.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -1.8109 -2.9012 3.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -0.1940 -4.1268 4.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 0.9282 -2.7735 4.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -1.1243 1.6842 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 1.1091 2.5966 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 4.9771 1.9950 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 8.0232 2.5462 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 7.6580 -0.6766 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ 8.4179 0.2440 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 1.4380 1.7005 -2.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -0.2571 1.9162 -2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -1.7616 0.1569 -2.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -2.1778 -2.1745 -3.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -0.3015 -3.7831 -3.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 2.0095 -3.0451 -3.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 2.4480 -0.7201 -2.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -6.1567 3.9824 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -6.0519 4.2750 -3.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -4.7839 3.0697 -3.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -6.4178 2.5803 -3.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -0.6387 -1.3834 5.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -1.9011 -2.6283 5.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -0.4291 -2.9364 6.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 0.3483 -5.2867 2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 0.1565 -5.2541 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -1.2723 -5.1153 1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 2.2728 -0.1234 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -0.5946 1.4790 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -4.7853 5.5077 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  1 31 1 0
93
  2 16 1 0
 
153
  15 60 1 0
154
  16 61 1 6
155
  17 62 1 6
156
+ 18 63 1 1
157
+ 19 64 1 1
158
  20 65 1 0
159
  20 66 1 0
160
  21 67 1 0
6oxv/6oxv_input_conf_1.sdf CHANGED
@@ -2,92 +2,92 @@
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
- 0.7535 -3.7758 -2.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -1.5320 -0.9717 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 2.4932 0.2252 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 4.2511 -0.6501 -1.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 4.8353 1.6301 -1.9793 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- 3.8679 2.1917 -3.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -3.5627 3.7562 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -4.4049 2.6569 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -4.0149 1.3675 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -2.7713 1.1734 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -1.9250 2.2544 -1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -2.3215 3.5387 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -0.0023 -1.7712 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -0.4501 -3.1060 -1.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -1.1482 -4.0228 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -1.0432 0.2113 1.5619 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- 0.4754 0.1080 1.8938 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- 4.2865 0.6150 -1.0079 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- 5.7801 0.8107 -2.8320 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- 4.7728 2.3971 -4.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 0.8788 0.7746 3.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 0.9047 -0.1870 4.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -0.0587 -0.1176 5.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -0.0233 -1.0101 6.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 0.9753 -1.9789 6.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 1.9407 -2.0569 5.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 1.9076 -1.1644 4.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -4.0188 5.1536 -0.2930 C 0 0 2 0 0 0 0 0 0 0 0 0
33
- -4.5745 5.8887 -1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- -1.5917 -5.3651 -1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- 1.8886 -4.2130 -1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -1.0978 -0.8478 -0.7231 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 1.2680 0.6942 0.8068 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- -1.5993 -0.3071 -3.1696 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -3.3887 -1.3474 -1.7217 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -1.8418 0.2676 2.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 3.0361 -0.7668 0.9121 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- 3.0102 1.0229 -0.5123 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 5.3167 -0.5441 -2.8102 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 5.7440 1.3462 -4.1548 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- -2.9180 5.8806 0.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
46
- -2.2637 -0.4530 -1.8921 S 0 0 0 0 0 6 0 0 0 0 0 0
47
- 1.1593 -3.0778 -3.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 0.4075 -4.6446 -3.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -1.1925 -1.9159 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -2.6268 -1.0272 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 3.3040 -0.7624 -2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 4.3967 -1.5556 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 5.3471 2.4601 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 3.3801 3.1140 -2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 3.0827 1.4703 -3.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -5.3793 2.8029 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -4.6877 0.5295 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -0.9679 2.1028 -2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -1.6614 4.3814 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 0.6357 -1.9782 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 0.6285 -1.2151 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -1.1766 -2.8999 -2.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -0.4989 -4.1962 0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -2.0458 -3.5203 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -1.2197 1.1567 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 0.7469 -0.9533 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 4.9994 0.5017 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- 6.8095 0.8271 -2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- 5.3067 3.3512 -4.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- 4.2338 2.3684 -5.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- 1.8903 1.1991 3.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 0.2315 1.6348 3.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- -0.8491 0.6286 5.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- -0.7781 -0.9494 7.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 1.0008 -2.6740 7.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 2.7185 -2.8137 5.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 2.6696 -1.2383 3.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- -4.7837 5.1024 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- -4.9063 6.8942 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- -3.8096 6.0173 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- -5.4225 5.3536 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- -0.7373 -6.0022 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- -2.1967 -5.2325 -2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- -2.1982 -5.8999 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 2.3283 -3.3632 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 1.5511 -4.9473 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 2.6845 -4.6778 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 1.0037 1.5852 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- -2.7416 0.5310 2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- -3.1992 6.8059 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  1 31 1 0
93
  2 16 1 0
@@ -139,7 +139,7 @@
139
  2 46 1 0
140
  4 47 1 0
141
  4 48 1 0
142
- 5 49 1 1
143
  6 50 1 0
144
  6 51 1 0
145
  8 52 1 0
@@ -151,10 +151,10 @@
151
  14 58 1 0
152
  15 59 1 0
153
  15 60 1 0
154
- 16 61 1 6
155
- 17 62 1 1
156
- 18 63 1 1
157
- 19 64 1 1
158
  20 65 1 0
159
  20 66 1 0
160
  21 67 1 0
@@ -164,7 +164,7 @@
164
  25 71 1 0
165
  26 72 1 0
166
  27 73 1 0
167
- 28 74 1 1
168
  29 75 1 0
169
  29 76 1 0
170
  29 77 1 0
 
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
+ -3.9880 -2.1162 -2.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -0.4256 -1.1522 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 2.5883 -0.1516 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 2.1020 2.8333 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 4.4469 2.9900 -1.0656 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ 4.6947 3.0409 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -2.0840 4.0165 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -3.2588 3.2586 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -3.2585 1.8880 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -2.0697 1.2566 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -0.8979 2.0002 1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -0.9062 3.3737 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.8829 -1.0444 -0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -3.1849 -2.3657 -1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -3.9063 -3.3881 -0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.4642 -2.2898 0.0744 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ 1.8046 -2.4281 -0.6993 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ 3.3736 2.0450 -1.5488 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ 3.8580 4.3562 -1.3509 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ 5.0684 4.4929 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.5821 -3.7241 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 3.1588 -3.7827 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 4.4779 -3.3732 1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 5.0017 -3.4057 2.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 4.2143 -3.8495 3.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 2.9069 -4.2706 3.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.3829 -4.2414 2.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -2.0901 5.5091 0.4601 C 0 0 2 0 0 0 0 0 0 0 0 0
33
+ -2.8572 6.2764 1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -5.3277 -3.0223 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -3.1642 -1.4681 -4.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -1.8182 -1.2465 0.0929 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.6675 -1.2560 -0.5449 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -3.4176 -0.8249 2.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.9327 -0.7542 2.4415 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -0.2755 -3.5169 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 1.8351 -0.0135 -2.2795 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 3.4339 0.7949 -0.8592 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 2.4315 4.2254 -1.3435 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 4.2957 5.2397 -0.3182 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -2.6827 5.7740 -0.8096 O 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -2.0813 -0.4834 1.6033 S 0 0 0 0 0 6 0 0 0 0 0 0
47
+ -4.3662 -3.0720 -3.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -4.8618 -1.4870 -2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 0.0050 -0.1700 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -0.4857 -1.2482 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 1.3060 2.6120 -1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 1.7136 2.6255 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 5.4014 2.8377 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 5.4766 2.3527 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 3.7851 2.8162 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -4.1873 3.7456 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -4.1888 1.3298 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 0.0197 1.5247 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 0.0121 3.9452 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -3.8042 -0.6657 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -2.5455 -0.2657 -1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -2.2350 -2.8331 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -3.9394 -4.3545 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -3.3177 -3.5530 0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 0.6714 -2.1177 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 1.5545 -2.5094 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 3.4996 1.8941 -2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 4.1616 4.7513 -2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 6.1279 4.6628 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ 4.8621 4.8501 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 3.4109 -3.8319 -1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 1.9516 -4.6061 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 5.1085 -3.0312 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 6.0261 -3.0897 2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 4.6216 -3.8778 4.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 2.2930 -4.6241 4.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 1.3616 -4.5801 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -1.0623 5.8876 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -2.8277 7.3517 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -2.4344 6.1030 2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -3.9163 5.9922 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -5.9874 -2.9354 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -5.7391 -3.8046 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -5.3622 -2.0833 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -2.2778 -2.0684 -4.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ -3.7632 -1.3861 -4.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -2.8380 -0.4609 -3.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 3.2247 -1.1656 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -1.1532 -3.3031 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -2.2874 5.1457 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  1 31 1 0
93
  2 16 1 0
 
139
  2 46 1 0
140
  4 47 1 0
141
  4 48 1 0
142
+ 5 49 1 6
143
  6 50 1 0
144
  6 51 1 0
145
  8 52 1 0
 
151
  14 58 1 0
152
  15 59 1 0
153
  15 60 1 0
154
+ 16 61 1 1
155
+ 17 62 1 6
156
+ 18 63 1 6
157
+ 19 64 1 6
158
  20 65 1 0
159
  20 66 1 0
160
  21 67 1 0
 
164
  25 71 1 0
165
  26 72 1 0
166
  27 73 1 0
167
+ 28 74 1 6
168
  29 75 1 0
169
  29 76 1 0
170
  29 77 1 0
6oxv/6oxv_input_conf_2.sdf CHANGED
@@ -2,92 +2,92 @@
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
- -3.8473 -3.7537 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -0.7790 -0.8548 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 3.4504 -0.0466 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 5.0396 1.2451 -3.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 5.2969 2.2204 -1.3421 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- 4.2214 3.2870 -1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -3.3059 3.7538 -1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -4.2607 2.7533 -1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -3.8681 1.4284 -1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -2.5124 1.0913 -1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -1.5468 2.0824 -1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -1.9456 3.4042 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -3.2673 -1.2578 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -3.6451 -2.5900 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -2.7650 -2.9214 2.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.3489 -1.9176 0.5280 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- 1.7444 -1.3148 0.8492 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- 4.9211 0.9091 -1.9917 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- 6.3117 2.8035 -2.3044 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- 5.0327 4.5488 -1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1.7993 -0.5708 2.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 1.4399 -1.4413 3.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 2.2376 -2.5448 3.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 1.8945 -3.3669 4.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 0.7556 -3.0904 5.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- -0.0319 -1.9840 5.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 0.3103 -1.1594 4.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -3.7454 5.1872 -0.9901 C 0 0 2 0 0 0 0 0 0 0 0 0
33
- -3.6216 6.0004 -2.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- -3.3288 -4.0380 3.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -2.5916 -4.4178 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -1.9663 -1.2640 -0.2633 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.1659 -0.4639 -0.2698 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- -3.0770 -1.2544 -2.5866 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.6615 -0.5441 -2.3980 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- 0.4498 -2.5562 -0.7542 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 4.3297 -0.1188 0.4143 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- 3.6054 0.4530 -1.6776 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 6.0879 2.2137 -3.5907 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 6.1115 4.2176 -2.3429 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- -2.9480 5.7845 0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
46
- -2.0051 -0.6046 -1.8605 S 0 0 0 0 0 6 0 0 0 0 0 0
47
- -4.4537 -3.4045 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -4.4482 -4.5287 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -0.3990 0.1017 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -1.0746 -0.6567 1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 5.2857 0.3642 -4.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 4.1153 1.6711 -3.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 5.7225 2.0895 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 3.6495 3.2774 -0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 3.5119 3.1870 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -5.3198 3.0016 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -4.6225 0.6725 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -0.4864 1.8407 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -1.1900 4.1716 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -4.0820 -1.0316 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -3.2773 -0.4440 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -4.6481 -2.3984 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -2.6639 -2.0262 2.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -1.7590 -3.2056 2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 0.1149 -2.7039 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 2.4669 -2.1413 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 5.6645 0.1356 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- 7.3449 2.5922 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- 5.4624 4.8787 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- 4.4478 5.3697 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- 2.8055 -0.1730 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 1.1499 0.3137 2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 3.1391 -2.7678 3.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 2.5203 -4.2191 5.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 0.4898 -3.7299 6.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- -0.9123 -1.7600 5.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- -0.3130 -0.2943 3.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- -4.7823 5.2066 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- -2.5802 6.0606 -2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- -4.2193 5.5699 -3.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- -3.9561 7.0303 -2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- -4.3375 -3.7927 3.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- -3.3691 -4.9887 2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- -2.6931 -4.1847 4.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- -1.9368 -4.7762 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- -2.0236 -3.7455 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- -2.8703 -5.2836 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 1.6721 -0.6026 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 0.6398 -3.4981 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- -3.2655 6.6953 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  1 31 1 0
93
  2 16 1 0
@@ -139,7 +139,7 @@
139
  2 46 1 0
140
  4 47 1 0
141
  4 48 1 0
142
- 5 49 1 1
143
  6 50 1 0
144
  6 51 1 0
145
  8 52 1 0
@@ -151,10 +151,10 @@
151
  14 58 1 0
152
  15 59 1 0
153
  15 60 1 0
154
- 16 61 1 1
155
- 17 62 1 1
156
- 18 63 1 1
157
- 19 64 1 1
158
  20 65 1 0
159
  20 66 1 0
160
  21 67 1 0
@@ -164,7 +164,7 @@
164
  25 71 1 0
165
  26 72 1 0
166
  27 73 1 0
167
- 28 74 1 1
168
  29 75 1 0
169
  29 76 1 0
170
  29 77 1 0
 
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
+ -2.5160 -2.6556 -2.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -0.6005 0.7074 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 3.7093 0.1906 -0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 5.3961 2.2621 -2.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 7.2225 1.1000 -1.3851 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ 7.7124 0.4755 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -5.8691 2.5743 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -4.5967 3.1445 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -3.4920 2.3463 1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -3.6504 0.9649 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -4.9155 0.3865 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -6.0155 1.1885 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.8146 -1.5319 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -2.3385 -1.2822 -2.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -3.6445 -0.4616 -2.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.7936 0.9105 0.2003 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ 1.6413 -0.3776 0.4012 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ 5.7581 0.9131 -1.7530 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ 7.3363 2.5891 -1.1146 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ 7.3608 1.5094 0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.3533 -1.1221 1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 2.1955 -2.3674 1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 2.0621 -3.4699 1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 2.8516 -4.6083 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 3.7746 -4.6597 2.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 3.9081 -3.5752 3.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.1199 -2.4358 2.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -7.1079 3.3986 0.3178 C 0 0 2 0 0 0 0 0 0 0 0 0
33
+ -6.8656 4.7262 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -4.2828 -0.1809 -3.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -2.1727 -2.6314 -4.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -1.4548 -0.3311 0.1913 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 3.0668 -0.0335 0.3324 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -1.3832 0.7866 2.4695 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.7513 -1.2963 2.1684 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 0.7638 1.7198 1.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 3.2224 0.0341 -1.9528 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 4.9638 0.6324 -0.5903 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 6.2160 3.2458 -1.7071 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 7.3775 2.7862 0.3006 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -7.8005 3.6675 1.5373 O 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -2.2543 -0.0371 1.6563 S 0 0 0 0 0 6 0 0 0 0 0 0
47
+ -1.8503 -3.3989 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -3.5385 -3.0281 -2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -1.1462 1.6565 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -0.4204 0.4546 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 5.6359 2.2876 -3.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 4.3495 2.5484 -2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 7.8417 0.8206 -2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 8.8038 0.3744 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 7.2988 -0.5138 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -4.4482 4.2185 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -2.5196 2.8150 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -5.0560 -0.6800 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -7.0003 0.7287 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -0.9036 -2.1428 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -2.5497 -2.1439 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -1.5943 -0.7171 -2.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -4.3852 -0.9717 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -3.4364 0.5102 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 1.3258 1.5418 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 1.4500 -1.0447 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 5.6393 0.0934 -2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 8.2593 3.0082 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 6.3619 1.3516 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ 8.0756 1.5143 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 0.3077 -1.4369 1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 1.5172 -0.4471 2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 1.3454 -3.4513 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 2.7458 -5.4559 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 4.3886 -5.5466 2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 4.6218 -3.6188 3.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 3.2334 -1.6034 3.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -7.7789 2.8067 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -6.2953 4.5937 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -6.3421 5.4387 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -7.8230 5.1976 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -4.6645 -1.0945 -3.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -5.1301 0.5017 -3.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -3.5711 0.2911 -4.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -2.7911 -1.9304 -4.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ -1.1236 -2.3513 -4.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -2.3200 -3.6238 -4.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 3.5249 0.3317 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 0.0616 1.3803 1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -7.2023 3.4525 2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  1 31 1 0
93
  2 16 1 0
 
139
  2 46 1 0
140
  4 47 1 0
141
  4 48 1 0
142
+ 5 49 1 6
143
  6 50 1 0
144
  6 51 1 0
145
  8 52 1 0
 
151
  14 58 1 0
152
  15 59 1 0
153
  15 60 1 0
154
+ 16 61 1 6
155
+ 17 62 1 6
156
+ 18 63 1 6
157
+ 19 64 1 6
158
  20 65 1 0
159
  20 66 1 0
160
  21 67 1 0
 
164
  25 71 1 0
165
  26 72 1 0
166
  27 73 1 0
167
+ 28 74 1 6
168
  29 75 1 0
169
  29 76 1 0
170
  29 77 1 0
6oxv/6oxv_input_conf_3.sdf CHANGED
@@ -2,92 +2,92 @@
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
- -3.7097 -3.6786 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -0.8042 0.3019 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 3.4977 -0.1375 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 5.5353 1.0084 -2.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 7.0943 0.5432 -0.6709 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- 7.2057 1.8133 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -5.3117 3.3413 -1.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -4.0234 3.7302 -1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -3.2517 2.9012 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -3.7604 1.6649 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -5.0512 1.2763 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -5.8166 2.1083 -1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -2.6104 -1.4135 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -2.6819 -2.7363 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -1.2790 -3.3766 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.4595 0.8251 -0.3414 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- 1.2172 -0.2080 0.5427 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- 5.7141 0.1414 -1.1472 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- 7.8162 0.8735 -1.9656 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- 7.8837 2.8141 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 0.6672 -0.3395 1.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 1.4639 -1.2509 2.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 1.8056 -2.5573 2.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 2.5259 -3.3813 3.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 2.9069 -2.9131 4.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 2.5647 -1.6204 5.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 1.8424 -0.7968 4.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -6.1520 4.2701 -2.7865 C 0 0 2 0 0 0 0 0 0 0 0 0
33
- -7.1368 5.0648 -1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- -1.2148 -4.6502 0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -4.5754 -4.4233 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -1.8507 -0.3527 -0.2099 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.6433 0.1383 0.5880 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- -1.9275 1.5128 1.5444 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -3.7542 -0.2066 1.5088 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- 0.2472 2.0744 0.3214 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 3.1946 -0.7223 -1.4616 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- 4.7250 0.3525 -0.1421 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 6.8299 1.1220 -2.9750 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 8.5932 2.0432 -1.7197 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- -6.8687 3.5085 -3.7541 O 0 0 0 0 0 0 0 0 0 0 0 0
46
- -2.8190 0.6430 0.8035 S 0 0 0 0 0 6 0 0 0 0 0 0
47
- -3.2024 -4.4021 -1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -4.3911 -3.1108 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -0.4480 -0.4337 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -1.2681 1.1068 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 5.1674 2.0099 -2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 4.8427 0.5716 -3.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 7.5726 -0.2754 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 6.2628 2.1963 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 7.8571 1.6154 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -3.6178 4.6915 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -2.2654 3.2341 -0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -5.4764 0.3387 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -6.8205 1.7983 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -2.1558 -1.6081 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -3.6181 -1.0471 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -3.0152 -2.5149 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -0.8974 -3.5858 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -0.5883 -2.6588 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 1.1331 1.0939 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 1.1621 -1.1798 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 5.7447 -0.9189 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- 8.4687 0.0672 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- 8.5783 3.4640 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- 7.1519 3.4422 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- 0.6341 0.6560 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- -0.3602 -0.7155 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 1.5164 -2.9499 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 2.7836 -4.3933 3.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 3.4639 -3.5563 5.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 2.8519 -1.2556 6.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 1.5756 0.2054 4.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- -5.4971 4.9542 -3.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- -6.6214 5.6559 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- -7.7201 5.7442 -2.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- -7.8606 4.4058 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- -1.7627 -5.4677 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- -1.6236 -4.4885 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- -0.1749 -4.9745 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- -3.9799 -5.0393 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- -5.2800 -5.0807 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- -5.1586 -3.7177 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 2.9942 0.7316 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- -0.4530 1.9462 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- -7.3381 4.1376 -4.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  1 31 1 0
93
  2 16 1 0
@@ -153,8 +153,8 @@
153
  15 60 1 0
154
  16 61 1 6
155
  17 62 1 6
156
- 18 63 1 6
157
- 19 64 1 6
158
  20 65 1 0
159
  20 66 1 0
160
  21 67 1 0
 
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
+ -1.8621 -3.5582 2.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 0.0962 -0.8108 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 2.3317 1.5077 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 3.5232 2.6824 2.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 4.8931 3.4861 0.4585 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ 5.5842 3.1451 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.6445 3.6285 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -2.3171 3.7871 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -1.6673 2.7672 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -2.3354 1.5646 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -3.6597 1.3954 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -4.3047 2.4183 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.2045 -1.8528 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.8319 -3.3141 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.7015 -4.3001 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.1023 -0.4670 -1.2641 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ 1.2242 -0.3240 -2.0778 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ 3.5035 2.9138 0.6954 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ 5.7362 2.7764 1.5009 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ 6.2260 1.7977 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.6419 -1.6008 -2.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 2.0125 -2.8002 -2.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 3.3207 -2.9597 -1.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 3.6613 -4.0690 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 2.7008 -5.0325 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 1.4015 -4.8900 -0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.0596 -3.7835 -1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.3680 4.7201 -0.9503 C 0 0 2 0 0 0 0 0 0 0 0 0
33
+ -4.1133 4.6319 -2.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -4.1891 -4.2664 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -1.4857 -4.9763 2.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -1.1529 -0.9250 1.0341 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.3291 0.2274 -1.2960 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -2.5438 -0.2257 3.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.3018 0.8455 2.6561 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -0.8425 0.7567 -1.3868 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 1.5147 2.3639 -1.1418 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 3.3416 1.6401 0.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 4.8680 2.3062 2.5343 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 6.4267 1.7024 0.8545 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -3.9469 6.0004 -0.4860 O 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -1.5424 0.2934 2.1452 S 0 0 0 0 0 6 0 0 0 0 0 0
47
+ -1.1517 -2.8782 2.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -2.8521 -3.3199 2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 0.7287 -0.0514 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 0.6467 -1.7503 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 3.2974 3.6098 2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 2.8406 1.8928 2.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 4.8705 4.5650 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 4.9296 3.1363 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 6.3761 3.8818 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -1.7900 4.7180 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -0.6470 2.9199 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -4.2009 0.4809 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -5.3342 2.2706 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -2.3693 -1.7265 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -3.1614 -1.6180 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -0.8005 -3.4847 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -2.5744 -4.0918 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -2.3307 -5.3200 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -0.7235 -1.2258 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 1.0317 0.4255 -2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 2.7131 3.6189 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 6.4868 3.4412 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 5.5816 0.9680 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ 7.1907 1.6855 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 0.8355 -1.8852 -3.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 2.5027 -1.3635 -3.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 4.0895 -2.2292 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 4.6780 -4.1849 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 2.9675 -5.9008 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 0.6515 -5.6422 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 0.0418 -3.6997 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -5.4437 4.6386 -0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -4.4339 3.6679 -2.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -3.0495 4.7710 -2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -4.6564 5.4254 -2.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -4.7188 -4.9994 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -4.6234 -3.2870 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -4.3877 -4.5093 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -2.2638 -5.6930 2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ -1.3625 -5.0319 3.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -0.5444 -5.2848 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 2.9270 -0.3939 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -0.2415 1.5003 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -4.6977 6.6053 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  1 31 1 0
93
  2 16 1 0
 
153
  15 60 1 0
154
  16 61 1 6
155
  17 62 1 6
156
+ 18 63 1 1
157
+ 19 64 1 1
158
  20 65 1 0
159
  20 66 1 0
160
  21 67 1 0
6oxv/6oxv_input_conf_4.sdf CHANGED
@@ -2,92 +2,92 @@
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
- 0.8242 2.7832 2.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -0.7234 -0.5047 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 2.4041 -0.6205 -1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 2.9473 2.3831 -1.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 5.2208 1.7362 -1.6304 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- 6.2356 0.8000 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -4.4054 2.7722 -2.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -4.0701 1.4192 -3.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -3.7111 0.5856 -2.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -3.6477 1.1100 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -3.9758 2.4487 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -4.3402 3.2756 -1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -1.0367 1.5324 1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 0.1686 1.3964 2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -0.2068 0.7110 3.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.2209 -1.8599 0.2593 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- 0.9761 -2.4398 -0.5490 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- 3.8318 1.1923 -1.9385 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- 4.9719 2.7454 -0.5217 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- 5.9299 0.8646 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1.3615 -3.8827 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 1.9957 -4.0167 1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 3.3903 -4.0834 1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 3.9711 -4.2124 2.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 3.1649 -4.2716 3.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 1.7804 -4.2113 3.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 1.1984 -4.0931 2.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -4.7854 3.6312 -4.1277 C 0 0 2 0 0 0 0 0 0 0 0 0
33
- -5.4883 4.9503 -3.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- -1.2284 1.4543 4.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- 2.0857 2.7624 3.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -1.5617 0.1932 0.7346 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.1571 -1.5771 -0.5297 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- -3.8611 0.6327 1.7701 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -3.5339 -1.3092 0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -1.2787 -2.8360 0.2369 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 1.7048 -0.3824 -2.4334 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- 3.5194 0.0664 -1.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 3.5806 3.0721 -0.5046 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 5.3890 2.1650 0.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- -5.6443 2.8686 -4.9827 O 0 0 0 0 0 0 0 0 0 0 0 0
46
- -3.2552 0.0563 0.5885 S 0 0 0 0 0 6 0 0 0 0 0 0
47
- 1.0920 3.1871 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 0.1051 3.4883 2.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -1.2878 -0.6590 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 0.1114 0.1550 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 2.8897 3.0852 -2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 1.9336 2.1143 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 5.6082 2.2434 -2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 6.2203 -0.2175 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 7.2388 1.2125 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -4.1181 0.9993 -4.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -3.5078 -0.4656 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -3.9669 2.8586 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -4.5921 4.3136 -1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -1.8183 2.1288 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -0.7470 2.0832 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 0.9201 0.7512 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 0.6990 0.5493 4.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -0.6007 -0.2914 3.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 0.0739 -1.7230 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 0.6432 -2.5137 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 3.7491 0.9008 -2.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- 5.5509 3.6650 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- 6.8235 0.7163 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- 5.1888 0.1187 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- 0.4940 -4.5528 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 2.0661 -4.2813 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 4.0332 -4.0440 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 5.0480 -4.2730 2.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 3.6168 -4.3777 4.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 1.1506 -4.2830 4.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 0.1145 -4.0718 2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- -3.8680 3.8438 -4.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- -5.7799 5.4625 -4.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- -4.8472 5.6334 -3.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- -6.4134 4.7820 -3.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- -1.3772 0.9110 5.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- -0.8942 2.4668 4.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- -2.2021 1.5154 3.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 1.8652 2.5009 4.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 2.8176 2.0464 2.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 2.5496 3.7535 3.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 2.7489 -1.5641 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- -2.1324 -2.3752 0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- -5.8896 3.4385 -5.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  1 31 1 0
93
  2 16 1 0
@@ -151,7 +151,7 @@
151
  14 58 1 0
152
  15 59 1 0
153
  15 60 1 0
154
- 16 61 1 1
155
  17 62 1 6
156
  18 63 1 6
157
  19 64 1 6
@@ -164,7 +164,7 @@
164
  25 71 1 0
165
  26 72 1 0
166
  27 73 1 0
167
- 28 74 1 6
168
  29 75 1 0
169
  29 76 1 0
170
  29 77 1 0
 
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
+ -3.7334 -3.1409 -3.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 0.0376 -1.1645 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 3.3018 -0.9837 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 4.5555 0.7709 -2.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 6.4353 0.7319 -1.0800 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ 6.6948 1.1500 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.7813 2.1911 1.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -4.4602 1.4532 0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -3.8007 1.0315 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -2.4425 1.3178 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -1.7642 2.0868 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -2.4319 2.5160 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.2787 -1.8058 -1.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -2.4589 -2.2724 -3.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -1.2029 -2.9630 -3.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.0014 -1.1076 0.4456 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ 1.3230 -1.6255 1.0845 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ 5.1565 -0.0299 -1.4017 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ 6.3034 2.0523 -1.8282 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ 7.3036 2.5232 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.2261 -1.8528 2.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 1.1021 -0.6001 3.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -0.1532 -0.0303 3.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -0.2614 1.1353 4.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 0.8811 1.7418 4.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 2.1346 1.1809 4.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.2448 0.0130 3.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.5244 2.6705 3.1316 C 0 0 2 0 0 0 0 0 0 0 0 0
33
+ -5.0400 4.0932 2.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -0.8450 -4.3013 -3.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -4.1001 -3.5528 -4.8547 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -1.2312 -0.7734 -1.7653 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.4732 -0.7830 0.7720 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -0.3907 1.6091 -1.9936 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.6246 0.9863 -2.9723 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -1.1079 -1.8848 0.9334 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 3.1954 -1.8861 -1.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 4.2485 -0.0194 -0.2866 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 4.9777 2.1262 -2.3386 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 6.6127 3.1091 -0.9200 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -3.6647 2.6270 4.2689 O 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -1.6296 0.8627 -1.9265 S 0 0 0 0 0 6 0 0 0 0 0 0
47
+ -3.6318 -4.0375 -2.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -4.5789 -2.5754 -3.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 0.2867 -2.1834 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 0.8401 -0.5271 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 4.9577 0.4435 -3.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 3.4626 0.7426 -2.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 7.3069 0.1945 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 7.3533 0.4575 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 5.7711 1.2478 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -5.5160 1.2173 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -4.3587 0.5016 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -0.7235 2.3684 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -1.8943 3.1147 2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -2.0526 -2.6683 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -3.2239 -1.4132 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -2.6328 -1.3843 -3.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -1.3352 -3.1171 -5.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -0.3432 -2.2877 -3.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -0.1673 -0.0776 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 1.5165 -2.6173 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 5.3834 -1.0622 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 7.0021 2.1028 -2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 8.3710 2.4642 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ 7.1828 3.1496 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 2.1277 -2.3911 2.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 0.3961 -2.5289 2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -1.0604 -0.4821 3.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -1.2415 1.5704 4.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 0.7914 2.6507 5.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 3.0247 1.6547 5.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 3.2314 -0.4139 3.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -5.3611 1.9916 3.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -4.2138 4.8007 2.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -5.7074 4.1754 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -5.5855 4.4150 3.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -1.5954 -5.0661 -3.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -0.7419 -4.2299 -2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 0.1127 -4.6544 -3.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -4.1706 -2.6800 -5.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ -5.0728 -4.0545 -4.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -3.3681 -4.2504 -5.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 2.6066 0.0920 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -0.9709 -2.8070 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -4.2238 2.7785 5.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  1 31 1 0
93
  2 16 1 0
 
151
  14 58 1 0
152
  15 59 1 0
153
  15 60 1 0
154
+ 16 61 1 6
155
  17 62 1 6
156
  18 63 1 6
157
  19 64 1 6
 
164
  25 71 1 0
165
  26 72 1 0
166
  27 73 1 0
167
+ 28 74 1 1
168
  29 75 1 0
169
  29 76 1 0
170
  29 77 1 0
6oxv/6oxv_input_conf_5.sdf CHANGED
@@ -2,92 +2,92 @@
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
- -2.6444 -0.1268 -3.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -0.9096 0.0271 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 3.3233 -1.4463 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 5.4585 -0.7653 -1.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 6.9684 -1.3369 -0.2798 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- 7.2667 -0.0130 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -6.2897 0.7297 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -5.2362 0.9382 1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -4.0014 1.4197 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -3.8040 1.6700 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -4.8429 1.4766 -1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -6.0783 1.0023 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -0.7096 1.0425 -2.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -1.1106 -0.0730 -3.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -0.4904 -1.4390 -3.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.6061 0.1265 -0.0855 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- 1.0819 -0.9244 0.9634 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- 5.5398 -1.5739 -0.7090 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- 7.7068 -1.2122 -1.5966 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- 8.6663 0.2746 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 0.4456 -0.8337 2.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 0.9647 0.2485 3.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 1.9983 -0.0304 4.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 2.4865 0.9625 5.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 1.9430 2.2450 5.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 0.9139 2.5333 4.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 0.4238 1.5395 3.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -7.6358 0.2268 1.0559 C 0 0 2 0 0 0 0 0 0 0 0 0
33
- -8.3303 1.1890 2.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 0.0278 -2.2023 -4.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -3.1285 -1.0256 -5.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -1.4325 0.9561 -1.4158 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.5458 -0.9452 1.0434 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- -1.5864 2.8990 0.2832 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -2.5794 3.1901 -2.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- 0.9620 1.4495 0.3008 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 2.9080 -2.0325 -0.9405 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- 4.6199 -1.1538 0.3004 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 6.7638 -0.7838 -2.5848 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 8.7437 -0.2474 -1.4218 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- -7.4657 -1.0275 1.7127 O 0 0 0 0 0 0 0 0 0 0 0 0
46
- -2.2549 2.3546 -0.8781 S 0 0 0 0 0 6 0 0 0 0 0 0
47
- -3.0142 0.8878 -4.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -3.1153 -0.4638 -2.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -1.4585 0.2133 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -1.1695 -0.9948 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 5.1666 0.2749 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 4.7417 -1.1893 -2.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 7.3615 -2.1526 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 7.2037 -0.0629 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 6.5876 0.7780 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -5.3822 0.7378 2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -3.2103 1.6080 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -4.7026 1.7083 -2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -6.8811 0.8645 -1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 0.3740 1.0605 -2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -0.9280 1.9978 -3.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -0.6850 0.2391 -4.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 0.3671 -1.3034 -2.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -1.2124 -2.0626 -2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 1.1527 -0.0658 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 0.7900 -1.9036 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 5.4112 -2.6444 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- 8.1432 -2.1594 -1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- 9.4142 -0.2432 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- 8.8987 1.3440 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -0.6447 -0.7547 2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 0.6156 -1.7964 2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 2.4270 -1.0290 4.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 3.2816 0.7336 5.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 2.3185 3.0190 5.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 0.4855 3.5328 4.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- -0.3780 1.7952 2.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- -8.2938 0.0509 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- -7.7741 1.3005 2.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- -8.4557 2.1797 1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- -9.3183 0.8030 2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 0.8009 -1.6268 -5.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 0.4724 -3.1503 -4.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- -0.7634 -2.4295 -5.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- -2.6263 -0.7887 -5.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- -2.9630 -2.0817 -4.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- -4.2053 -0.8924 -5.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 3.0230 -0.3648 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 1.8919 1.4442 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- -6.8682 -1.5564 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  1 31 1 0
93
  2 16 1 0
@@ -139,7 +139,7 @@
139
  2 46 1 0
140
  4 47 1 0
141
  4 48 1 0
142
- 5 49 1 1
143
  6 50 1 0
144
  6 51 1 0
145
  8 52 1 0
@@ -151,7 +151,7 @@
151
  14 58 1 0
152
  15 59 1 0
153
  15 60 1 0
154
- 16 61 1 6
155
  17 62 1 6
156
  18 63 1 6
157
  19 64 1 6
@@ -164,7 +164,7 @@
164
  25 71 1 0
165
  26 72 1 0
166
  27 73 1 0
167
- 28 74 1 6
168
  29 75 1 0
169
  29 76 1 0
170
  29 77 1 0
 
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
+ -2.9651 3.5974 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -0.6447 0.2324 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 3.7873 0.4854 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 5.5943 2.4573 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 7.3287 1.0390 -0.4769 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ 7.5370 0.0711 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -6.5417 0.3229 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -5.5544 -0.3525 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -4.2505 -0.4564 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -3.9213 0.1252 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -4.8951 0.7753 1.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -6.1994 0.8794 1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -0.9626 2.3042 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.4308 3.4615 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -0.8018 3.4081 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.8527 0.0393 -0.1214 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ 1.6064 -0.6903 -1.2737 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ 5.9024 1.4133 -0.8036 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ 7.9100 2.3321 0.0605 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ 8.8328 0.5746 1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.1335 -2.1249 -1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 1.6218 -3.2423 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 2.7748 -3.9679 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 3.2357 -4.9981 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 2.5417 -5.3242 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 1.3921 -4.6166 1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 0.9352 -3.5820 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -7.9581 0.4333 -0.3603 C 0 0 2 0 0 0 0 0 0 0 0 0
33
+ -8.6864 -0.9039 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -0.7234 4.7756 -1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -3.5961 4.0422 1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -1.4018 0.9486 0.6319 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 3.0543 -0.6492 -1.0432 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -1.9056 -1.4209 1.5644 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.2188 0.5969 3.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 1.0263 -0.6261 1.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 3.3652 1.5383 -1.6617 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 5.0449 0.2724 -0.7526 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 6.8272 3.1216 0.5648 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 8.8271 1.9951 1.1026 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -7.9461 0.9420 -1.6944 O 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -2.2489 -0.0271 1.7520 S 0 0 0 0 0 6 0 0 0 0 0 0
47
+ -3.4157 2.6556 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -3.2355 4.3424 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -1.1212 -0.7367 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -0.7606 0.7670 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 5.2009 2.0066 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 4.8625 3.1960 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 7.8761 0.6749 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 7.5973 -0.9743 0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 6.7360 0.1499 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -5.8043 -0.8077 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -3.5058 -1.0000 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -4.6492 1.2027 2.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -6.9495 1.3941 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 0.1276 2.3331 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -1.3135 2.5257 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -1.0498 4.3771 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 0.2202 3.0153 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -1.3776 2.7397 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 1.3091 1.0261 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 1.4249 -0.0851 -2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 5.8814 1.8689 -1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 8.4308 2.9122 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 9.6961 0.1743 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ 8.9393 0.3225 2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 0.0425 -2.1740 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 1.4765 -2.3491 -2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 3.3185 -3.7400 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 4.1263 -5.5583 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 2.8906 -6.1333 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 0.8447 -4.8678 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 0.0319 -3.0467 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -8.5232 1.1529 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -8.2108 -1.6229 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -8.7128 -1.3424 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -9.7151 -0.7779 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -1.7082 5.2268 -2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -0.1038 5.4590 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -0.2682 4.6781 -2.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -3.4120 3.3298 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ -3.2036 5.0155 1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -4.6799 4.1420 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 3.5133 -1.4083 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 1.9771 -0.7809 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -7.2148 1.5804 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  1 31 1 0
93
  2 16 1 0
 
139
  2 46 1 0
140
  4 47 1 0
141
  4 48 1 0
142
+ 5 49 1 6
143
  6 50 1 0
144
  6 51 1 0
145
  8 52 1 0
 
151
  14 58 1 0
152
  15 59 1 0
153
  15 60 1 0
154
+ 16 61 1 1
155
  17 62 1 6
156
  18 63 1 6
157
  19 64 1 6
 
164
  25 71 1 0
165
  26 72 1 0
166
  27 73 1 0
167
+ 28 74 1 1
168
  29 75 1 0
169
  29 76 1 0
170
  29 77 1 0
6oxv/6oxv_input_conf_6.sdf CHANGED
@@ -2,92 +2,92 @@
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
- -3.5180 -4.2371 -2.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 0.0140 -1.3414 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 3.2096 -1.1185 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 4.6927 -0.7791 -2.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 6.5077 -0.1800 -1.0548 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- 6.9392 0.5599 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -4.0123 2.7717 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -4.6237 1.6665 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -3.9036 0.8430 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -2.5534 1.1056 -1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -1.9408 2.2220 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -2.6663 3.0443 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -2.2215 -2.3570 -1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -2.2497 -3.3633 -2.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -0.9452 -4.1831 -2.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.1053 -0.6671 0.7371 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- 1.1453 -0.9292 1.6290 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- 5.1956 -0.9501 -1.0114 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- 6.2155 0.9305 -2.0390 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- 6.2006 1.8792 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 0.9702 -0.4534 3.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 0.8709 1.0437 3.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -0.3758 1.6824 3.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -0.4702 3.0629 3.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 0.6780 3.8207 3.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 1.9223 3.1971 3.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.0192 1.8149 3.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -4.8224 3.6742 1.5791 C 0 0 2 0 0 0 0 0 0 0 0 0
33
- -5.3326 4.9032 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- -0.6709 -5.1510 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -3.7265 -5.1896 -3.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -1.2245 -1.2949 -1.4660 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.3844 -0.4042 1.0667 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- -0.4569 0.8452 -2.5889 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -2.6309 -0.2107 -3.2894 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -1.2813 -1.1450 1.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 3.0113 -2.2656 -0.1052 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- 4.2694 -0.3543 -0.0872 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 5.1541 0.5052 -2.8885 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 5.8588 2.0888 -1.2855 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- -4.0220 4.0929 2.6828 O 0 0 0 0 0 0 0 0 0 0 0 0
46
- -1.6710 0.1281 -2.2573 S 0 0 0 0 0 6 0 0 0 0 0 0
47
- -3.5026 -4.8100 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -4.3949 -3.5807 -2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 0.2845 -2.3966 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 0.8324 -0.8950 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 5.1323 -1.5337 -3.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 3.6025 -0.8142 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 7.2911 -0.8422 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 8.0178 0.7470 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 6.7384 0.0270 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -5.6741 1.4518 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -4.4115 0.0171 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -0.9070 2.4692 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -2.1780 3.9075 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -2.0240 -2.8890 -0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -3.2089 -1.9065 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -2.3436 -2.7939 -3.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -0.9600 -4.7491 -3.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -0.0959 -3.4976 -2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -0.2229 0.4083 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 1.2611 -2.0212 1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 5.3643 -1.9990 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- 7.0880 1.1829 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- 6.8161 2.7137 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- 5.2791 1.8795 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- 1.8250 -0.8146 3.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 0.0948 -0.9348 3.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- -1.2853 1.1104 3.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- -1.4472 3.5424 3.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 0.5981 4.8962 3.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 2.8200 3.7848 3.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 2.9997 1.3458 3.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- -5.6690 3.1132 1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- -4.5055 5.5328 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- -5.9427 4.6252 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- -5.9411 5.5259 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- -1.4257 -5.9414 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- -0.6433 -4.6478 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 0.3008 -5.6291 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- -3.7356 -4.6465 -4.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- -4.6890 -5.7007 -3.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- -2.9481 -5.9572 -3.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 2.5925 0.5866 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- -1.1762 -2.1027 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- -4.5924 4.6307 3.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  1 31 1 0
93
  2 16 1 0
@@ -139,7 +139,7 @@
139
  2 46 1 0
140
  4 47 1 0
141
  4 48 1 0
142
- 5 49 1 6
143
  6 50 1 0
144
  6 51 1 0
145
  8 52 1 0
@@ -152,8 +152,8 @@
152
  15 59 1 0
153
  15 60 1 0
154
  16 61 1 6
155
- 17 62 1 1
156
- 18 63 1 1
157
  19 64 1 6
158
  20 65 1 0
159
  20 66 1 0
 
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
+ -3.3993 -3.1267 -2.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -0.9495 -0.9498 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 3.0577 -0.2188 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 4.4130 2.3010 -1.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 5.4789 2.3260 0.3290 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ 4.6218 3.2566 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.5577 3.6483 1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -2.1984 3.4475 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -1.8076 2.5804 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -2.7813 1.8916 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -4.1390 2.0973 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -4.5214 2.9668 0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -3.4199 -1.3311 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -3.4391 -2.8495 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -4.6310 -3.5211 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.0697 -1.8071 -1.0109 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ 1.4133 -2.0256 -0.2587 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ 4.7595 1.3887 -0.6103 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ 6.1807 3.2780 -0.6126 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ 5.5068 4.4803 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.2288 -2.9102 0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 2.5276 -3.2238 1.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 3.5384 -3.9519 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 4.7469 -4.2130 1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 4.9523 -3.7635 3.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 3.9500 -3.0516 3.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.7429 -2.7827 3.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -3.9825 4.5947 2.6789 C 0 0 2 0 0 0 0 0 0 0 0 0
33
+ -3.6607 6.0480 2.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -6.0092 -3.1349 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -3.3390 -4.6087 -2.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -2.1691 -0.7029 -1.0429 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.0663 -0.7604 0.0897 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -3.3997 0.7669 -2.7376 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.9640 1.1977 -2.2175 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 0.3474 -1.2652 -2.3090 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 3.4169 -0.5921 -1.7720 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 3.6266 0.7967 0.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 5.4170 3.3268 -1.8212 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 6.2279 4.5553 0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -3.3448 4.2301 3.8990 O 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -2.2987 0.8144 -1.8005 S 0 0 0 0 0 6 0 0 0 0 0 0
47
+ -4.2652 -2.6706 -2.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -2.5104 -2.6487 -2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -0.4966 0.0043 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.2233 -1.4445 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 4.4171 1.7701 -2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 3.4319 2.7717 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 6.1834 1.8031 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 4.3651 2.8445 2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 3.6866 3.5163 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -1.4386 3.9822 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -0.7514 2.4600 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -4.9021 1.5972 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -5.5819 3.1186 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -3.5132 -1.1457 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -4.2915 -0.8685 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -2.5335 -3.2887 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -4.5809 -3.2797 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -4.5281 -4.6117 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -0.3747 -2.7901 -1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 2.0832 -2.5433 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 5.4698 0.6136 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 7.1959 2.9513 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 4.9421 5.4037 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ 6.2372 4.3745 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 0.7523 -3.8603 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 0.5489 -2.4197 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 3.4010 -4.3167 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 5.5297 -4.7661 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 5.8936 -3.9689 3.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 4.1107 -2.7074 4.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 1.9771 -2.2265 3.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -5.0603 4.5054 2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -3.9863 6.6968 3.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -2.5804 6.2065 2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -4.1572 6.3750 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -6.1521 -3.4578 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -6.1766 -2.0569 -0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -6.7855 -3.6174 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -4.2818 -5.1130 -2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ -3.1417 -4.7415 -3.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -2.5391 -5.1073 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 2.0471 -0.4226 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 0.1465 -0.3084 -2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -3.2926 3.2604 3.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  1 31 1 0
93
  2 16 1 0
 
139
  2 46 1 0
140
  4 47 1 0
141
  4 48 1 0
142
+ 5 49 1 1
143
  6 50 1 0
144
  6 51 1 0
145
  8 52 1 0
 
152
  15 59 1 0
153
  15 60 1 0
154
  16 61 1 6
155
+ 17 62 1 6
156
+ 18 63 1 6
157
  19 64 1 6
158
  20 65 1 0
159
  20 66 1 0
6oxv/6oxv_input_conf_7.sdf CHANGED
@@ -2,92 +2,92 @@
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
- -2.6115 -4.1516 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -0.5560 -1.3296 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 2.6467 -0.7596 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 2.4320 1.7133 -2.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 4.6895 2.0112 -1.8390 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- 4.6439 2.9466 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -1.9397 3.6339 -2.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -0.9171 3.2573 -1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -1.1097 2.2229 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -2.3251 1.5347 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -3.3701 1.9268 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -3.1719 2.9617 -1.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -2.8286 -1.5987 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -3.5724 -2.9465 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -4.5777 -2.8887 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.1404 -1.7716 1.3303 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- 1.6026 -2.2484 1.0820 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- 3.6261 0.9430 -1.9193 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- 4.3478 2.9317 -2.9942 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- 5.1731 4.2279 -1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 2.2318 -2.9867 2.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 2.5706 -2.1116 3.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 3.8825 -1.6460 3.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 4.1901 -0.8157 4.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 3.1914 -0.4386 5.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 1.8895 -0.9067 5.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 1.5823 -1.7430 4.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -1.6950 4.7427 -3.0568 C 0 0 2 0 0 0 0 0 0 0 0 0
33
- -2.6417 5.9266 -2.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- -5.4984 -4.0969 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -3.0502 -5.3198 -1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -2.0445 -1.1907 0.1716 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.4770 -1.1542 0.6553 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- -1.7108 0.5146 2.0912 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -4.0220 0.1251 1.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -0.6125 -2.8152 1.9607 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 2.1737 -1.3114 -1.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- 3.3881 0.3662 -0.6376 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 2.9431 2.7971 -3.2515 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 4.6796 4.2657 -2.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- -1.8218 4.2530 -4.3917 O 0 0 0 0 0 0 0 0 0 0 0 0
46
- -2.5911 0.2369 0.9744 S 0 0 0 0 0 6 0 0 0 0 0 0
47
- -2.5211 -4.5044 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -1.6048 -3.8703 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -0.3586 -2.0959 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -0.1271 -0.4043 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 1.8216 2.1291 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 1.7837 1.0832 -3.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 5.7032 1.5970 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 3.6186 3.1072 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 5.2431 2.5982 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 0.0387 3.7810 -1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -0.3095 1.9712 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -4.3426 1.4367 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -3.9968 3.2412 -2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -3.5750 -0.8423 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -2.1763 -1.6391 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -4.1621 -3.0593 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -4.0483 -2.7674 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -5.2134 -2.0054 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 0.1707 -0.9330 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 1.5686 -2.9846 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 3.9497 0.1824 -2.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- 4.8879 2.6737 -3.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- 6.2677 4.2270 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- 4.8466 5.1150 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- 3.1604 -3.4659 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 1.5937 -3.8169 2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 4.6727 -1.9407 2.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 5.2117 -0.4685 4.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 3.4301 0.2181 6.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 1.1089 -0.6180 6.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 0.5621 -2.1047 4.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- -0.6664 5.1173 -2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- -3.6922 5.6359 -3.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- -2.5353 6.3748 -1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- -2.4344 6.6928 -3.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- -6.0050 -4.2878 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- -4.9495 -4.9977 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- -6.2648 -3.9182 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- -3.0988 -5.0181 -2.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- -2.3283 -6.1408 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- -4.0326 -5.7035 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 2.7849 -0.4886 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- -1.1689 -3.2225 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- -2.3285 3.4219 -4.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  1 31 1 0
93
  2 16 1 0
@@ -151,7 +151,7 @@
151
  14 58 1 0
152
  15 59 1 0
153
  15 60 1 0
154
- 16 61 1 1
155
  17 62 1 6
156
  18 63 1 6
157
  19 64 1 6
@@ -164,7 +164,7 @@
164
  25 71 1 0
165
  26 72 1 0
166
  27 73 1 0
167
- 28 74 1 6
168
  29 75 1 0
169
  29 76 1 0
170
  29 77 1 0
 
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
+ -5.0400 -3.1995 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -1.4564 -1.8724 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 2.3128 0.6110 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 3.2643 3.5627 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 5.3829 2.5680 -0.4498 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ 5.9430 2.4584 0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -2.0371 3.9258 0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -3.2343 3.3242 0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -3.6195 2.0776 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -2.8021 1.4118 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -1.6360 2.0211 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -1.2504 3.2603 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -3.5346 -1.3604 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -4.2098 -2.7238 1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -3.2011 -3.7741 1.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.3515 -1.0221 0.4049 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ 1.0668 -1.5038 -0.0209 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ 3.9122 2.2794 -0.6274 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ 5.4651 4.0545 -0.7148 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ 7.0096 3.5319 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.3850 -2.9253 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 2.7419 -3.4479 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 3.0865 -3.5445 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 4.3444 -4.0158 -1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 5.2643 -4.4106 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 4.9261 -4.3365 0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.6708 -3.8593 1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -1.5565 5.2690 0.8761 C 0 0 2 0 0 0 0 0 0 0 0 0
33
+ -2.3363 5.8651 2.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -3.7395 -4.6207 3.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -5.8879 -4.4364 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -2.8315 -1.3066 -0.1708 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.0898 -0.5478 0.4306 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -4.7699 -0.1318 -1.3479 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.5637 -0.3845 -2.5321 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -0.4504 -1.0702 1.8371 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 1.5579 1.0982 -1.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 3.5200 1.1135 0.0991 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 4.2088 4.6227 -0.3238 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 6.5375 4.5732 0.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -1.5798 6.2244 -0.1873 O 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -3.3225 -0.1566 -1.3208 S 0 0 0 0 0 6 0 0 0 0 0 0
47
+ -5.7169 -2.3895 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -4.3853 -3.4001 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -1.2135 -2.0409 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.4748 -2.8673 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 2.3444 3.7962 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 3.0144 3.5101 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 6.0112 1.9878 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 5.1891 2.7020 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 6.3412 1.4665 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -3.8952 3.8126 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -4.5659 1.6448 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -1.0105 1.5358 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -0.3235 3.7115 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -2.8682 -1.0731 1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -4.3328 -0.6103 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -4.9128 -2.5266 2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -2.2975 -3.2805 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -2.8885 -4.4348 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -0.4820 0.0219 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 1.1074 -1.5036 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 3.7153 2.1497 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 5.6375 4.2896 -1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 7.9494 3.1467 0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ 7.2102 3.9405 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 0.6370 -3.6428 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 1.3296 -2.9307 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 2.3813 -3.2555 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 4.6043 -4.0785 -2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 6.2402 -4.7867 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 5.6378 -4.6575 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 3.4268 -3.8191 2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -0.5123 5.1569 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -3.3639 6.1126 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -1.8761 6.8070 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -2.3641 5.1891 2.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -3.9942 -3.9942 3.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -4.6286 -5.1888 2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -2.9768 -5.3378 3.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -6.5231 -4.3050 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ -6.5382 -4.6266 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -5.2665 -5.3244 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 2.9105 -0.8985 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 0.2045 -0.4241 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -2.1531 5.8743 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  1 31 1 0
93
  2 16 1 0
 
151
  14 58 1 0
152
  15 59 1 0
153
  15 60 1 0
154
+ 16 61 1 6
155
  17 62 1 6
156
  18 63 1 6
157
  19 64 1 6
 
164
  25 71 1 0
165
  26 72 1 0
166
  27 73 1 0
167
+ 28 74 1 1
168
  29 75 1 0
169
  29 76 1 0
170
  29 77 1 0
6oxv/6oxv_input_conf_8.sdf CHANGED
@@ -2,92 +2,92 @@
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
- -2.0449 -3.0025 3.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -1.3158 -0.3165 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 3.3158 1.4801 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 6.4890 2.7317 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 6.3174 1.6681 -1.0062 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- 6.6469 0.1995 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -4.5363 2.3004 -2.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -3.4053 2.9736 -2.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -2.9435 2.7437 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -3.6094 1.8252 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -4.7414 1.1508 -0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -5.2009 1.3900 -1.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -2.3114 -0.7497 2.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -2.4039 -2.2859 2.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -3.7350 -2.7787 1.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.0861 0.0372 0.9634 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- 1.0870 0.3936 -0.1724 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- 5.4685 2.3722 0.0332 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- 7.6539 2.3820 -0.8853 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- 8.1125 0.1917 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1.1856 -0.6117 -1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 1.4917 -2.0527 -1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 0.5325 -3.0528 -1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 0.7982 -4.3816 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 2.0304 -4.7297 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 3.0008 -3.7521 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.7360 -2.4221 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -5.0470 2.5865 -4.1787 C 0 0 2 0 0 0 0 0 0 0 0 0
33
- -6.3097 3.4383 -4.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- -4.9972 -2.4986 2.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -2.5551 -2.3696 5.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -2.4470 -0.0819 1.3878 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.3924 0.6955 0.4080 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- -4.2069 1.5445 2.3282 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -1.9092 2.3954 1.7229 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- 0.6174 -1.0095 1.7963 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 3.1720 2.0110 -1.2952 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- 4.4218 1.5672 0.5728 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 7.6892 3.0530 0.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 8.6657 1.3774 -0.9515 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- -5.3179 1.3692 -4.8690 O 0 0 0 0 0 0 0 0 0 0 0 0
46
- -3.0392 1.5255 1.4750 S 0 0 0 0 0 6 0 0 0 0 0 0
47
- -0.9510 -3.0398 4.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -2.3785 -4.0463 3.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -1.5173 0.2510 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -1.3617 -1.3679 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 6.1768 3.5889 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 6.6843 1.8996 1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 5.8827 1.7714 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 6.5221 -0.3519 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 6.0244 -0.3005 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -2.8833 3.6955 -2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -2.0761 3.2883 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -5.2705 0.4516 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -6.0931 0.8729 -2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -1.3709 -0.4485 3.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -3.1110 -0.4036 3.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -1.6359 -2.6196 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -3.6660 -3.8617 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -3.8549 -2.3390 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 0.0288 0.9087 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 0.7355 1.3350 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 5.0686 3.3087 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- 7.8199 3.1233 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- 8.6409 -0.6875 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- 8.2445 0.2318 0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- 1.9474 -0.2733 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 0.2427 -0.5738 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- -0.4318 -2.8095 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 0.0462 -5.1472 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 2.2384 -5.7660 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 3.9689 -4.0261 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 3.5151 -1.6801 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- -4.2736 3.1057 -4.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- -7.1332 2.9276 -3.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- -6.1349 4.3985 -3.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- -6.6522 3.6311 -5.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- -5.0124 -3.0726 3.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- -5.1063 -1.4355 3.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- -5.8771 -2.8038 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- -3.6367 -2.2241 5.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- -2.3082 -3.0155 6.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- -2.0796 -1.4009 5.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 2.6484 0.2661 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 0.6500 -1.8386 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- -4.6530 0.7176 -4.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  1 31 1 0
93
  2 16 1 0
@@ -164,7 +164,7 @@
164
  25 71 1 0
165
  26 72 1 0
166
  27 73 1 0
167
- 28 74 1 6
168
  29 75 1 0
169
  29 76 1 0
170
  29 77 1 0
 
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
+ -0.6234 -0.9255 3.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -0.6035 -0.4498 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 2.2622 0.7644 -1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 2.7931 2.8211 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 5.0550 2.5494 0.2895 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ 5.5678 1.4869 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.5916 4.0332 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -3.5705 3.2518 -1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -3.4696 1.8610 -1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -3.3856 1.2430 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -3.4188 1.9994 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -3.5176 3.3900 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.5134 -2.0102 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -0.3242 -1.8871 2.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 0.0705 -3.2859 3.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.0422 -1.6482 -0.9455 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ 0.9449 -1.1894 -2.0595 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ 3.6604 2.3597 -0.2564 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ 4.9085 3.7568 1.1883 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ 6.4290 2.3058 2.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.3291 -2.3162 -3.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 2.1924 -3.4182 -2.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 3.5883 -3.3681 -2.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 4.3877 -4.3738 -2.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 3.8005 -5.4417 -1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 2.4137 -5.5064 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.6131 -4.5031 -1.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -3.7377 5.5394 -0.0776 C 0 0 2 0 0 0 0 0 0 0 0 0
33
+ -5.2033 5.9573 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.0237 -4.0252 3.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -0.2915 0.5287 3.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -1.7044 -0.7860 0.8288 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.1476 -0.5645 -1.5079 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -3.3466 -1.0784 -1.0815 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -4.2402 -0.9286 1.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -1.0843 -2.4397 -1.5282 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 1.4165 1.6060 -1.5116 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 3.4428 1.0001 -0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 3.5512 3.7894 1.6464 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 5.8170 3.5953 2.2791 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -3.1262 6.0363 -1.2648 O 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -3.2942 -0.5267 0.2591 S 0 0 0 0 0 6 0 0 0 0 0 0
47
+ -0.0323 -1.2131 4.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -1.6761 -1.0003 4.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 0.1968 0.0302 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -0.9616 0.3157 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 1.8593 3.2834 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 2.5338 1.9971 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 5.7997 2.7088 -0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 6.1240 0.6874 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 4.7513 1.0236 1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -3.6356 3.7326 -2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -3.4613 1.2785 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -3.3765 1.5133 2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -3.5459 3.9705 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -1.3895 -2.8785 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -2.4151 -2.2010 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 0.5553 -1.5138 2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 0.3902 -3.9107 2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 0.9467 -3.1860 3.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 0.4967 -2.3064 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 0.4236 -0.4307 -2.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 3.5260 3.0252 -1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 5.1201 4.6984 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 6.5138 1.8592 3.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ 7.4358 2.4411 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 0.4312 -2.7579 -3.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 1.8712 -1.8627 -3.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 4.0627 -2.5468 -3.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 5.4680 -4.3269 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 4.4214 -6.2305 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 1.9517 -6.3441 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 0.5313 -4.5762 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -3.2055 5.9921 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -5.2904 7.0486 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -5.7045 5.6220 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -5.7431 5.5458 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -0.6353 -4.9740 4.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -1.8783 -4.2531 3.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -1.3790 -3.4431 4.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -0.6046 1.1659 4.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ -0.7957 0.8917 2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 0.7875 0.6589 3.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 2.8846 -1.1521 -1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -1.9028 -1.9032 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -3.2030 7.0070 -1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  1 31 1 0
93
  2 16 1 0
 
164
  25 71 1 0
165
  26 72 1 0
166
  27 73 1 0
167
+ 28 74 1 1
168
  29 75 1 0
169
  29 76 1 0
170
  29 77 1 0
6oxv/6oxv_input_conf_9.sdf CHANGED
@@ -2,92 +2,92 @@
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
- 0.1373 -0.3592 -4.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -0.9676 1.0653 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 2.7230 -0.9923 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 4.7057 -1.6055 -1.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 6.2586 -0.5619 -0.5599 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- 6.2717 0.8816 -1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -5.9337 2.8721 -0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -5.3793 2.6829 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -4.5266 1.6041 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -4.2050 0.7079 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -4.7673 0.8553 -1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -5.6109 1.9395 -1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -1.4230 -0.0261 -2.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -0.0926 -0.6737 -2.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -0.0277 -2.1831 -2.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.3492 0.7595 1.5003 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- 0.6461 -0.4309 1.5009 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- 4.9170 -1.2538 -0.5262 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- 6.9880 -1.2825 -1.6761 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- 7.5954 0.9592 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 0.9689 -0.9828 2.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 1.8548 -0.1001 3.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 1.3054 0.9227 4.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 2.1288 1.7340 5.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 3.5091 1.5296 5.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 4.0652 0.5131 4.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 3.2443 -0.2980 3.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -6.8180 4.0576 -1.2708 C 0 0 2 0 0 0 0 0 0 0 0 0
33
- -7.4051 4.8394 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- -0.9524 -3.0780 -3.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- 1.4707 -0.8590 -4.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -1.5888 -0.1048 -0.5966 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 1.8784 -0.0651 0.7922 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- -3.0461 -0.8497 1.3655 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -3.5300 -1.7594 -0.9223 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -1.3617 0.6591 2.5013 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 2.4774 -2.1734 0.0962 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- 3.9084 -0.3924 0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 6.0026 -1.8537 -2.5457 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 7.7894 -0.3201 -2.3632 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- -7.9066 3.5941 -2.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
46
- -3.1208 -0.6638 -0.0698 S 0 0 0 0 0 6 0 0 0 0 0 0
47
- 0.1055 0.7298 -4.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -0.6764 -0.7750 -4.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -0.1671 1.4698 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -1.7110 1.8641 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 4.2388 -0.7859 -2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 4.0757 -2.4883 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 6.7933 -0.6375 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 6.1932 1.6012 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 5.4599 1.0858 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -5.6007 3.3682 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -4.1172 1.4800 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -4.5640 0.1377 -2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -6.0377 2.0515 -2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -2.2499 -0.5139 -2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -1.4560 1.0285 -2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 0.7201 -0.1933 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 1.0026 -2.5362 -2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -0.2541 -2.3340 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 0.2102 1.6610 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 0.1854 -1.2670 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 5.0100 -2.1645 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- 7.6274 -2.0904 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- 7.6139 1.7416 -2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- 8.4244 1.1318 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- 0.0431 -1.2079 3.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 1.4707 -1.9554 2.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 0.2297 1.0856 4.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 1.6912 2.5181 5.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 4.1510 2.1542 5.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 5.1395 0.3476 4.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 3.6970 -1.0949 3.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- -6.2222 4.7426 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- -6.6257 5.3053 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- -8.0166 4.1921 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- -8.0661 5.6349 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- -1.9946 -2.7548 -2.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- -0.6555 -3.1104 -4.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- -0.9011 -4.1040 -2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 2.3059 -0.4617 -3.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 1.5968 -0.5335 -5.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 1.5228 -1.9522 -4.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 2.3580 0.7761 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- -1.9155 -0.1263 2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- -8.3831 4.3788 -2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  1 31 1 0
93
  2 16 1 0
@@ -139,7 +139,7 @@
139
  2 46 1 0
140
  4 47 1 0
141
  4 48 1 0
142
- 5 49 1 1
143
  6 50 1 0
144
  6 51 1 0
145
  8 52 1 0
 
2
  RDKit 3D
3
 
4
  86 89 0 0 0 0 0 0 0 0999 V2000
5
+ -4.4791 -3.6689 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -1.0621 -0.0941 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 3.6299 1.4942 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 6.8638 1.8163 2.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 6.6162 1.9555 -0.1863 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ 6.9269 0.5442 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -5.3373 3.2984 -0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -5.8903 2.1043 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -5.1406 1.2491 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -3.8146 1.5711 0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -3.2582 2.7723 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -4.0163 3.6278 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -3.0573 -1.6045 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -3.5175 -2.7802 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.3490 -3.5658 1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.3101 -0.1222 0.6998 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ 1.4376 0.5117 -0.1539 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ 5.8112 2.0822 1.0896 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ 7.9651 2.5140 0.2252 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ 8.4284 0.3993 -0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.6689 -0.0843 -1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 2.2862 -1.4619 -1.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 1.4867 -2.6076 -1.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 2.0668 -3.8766 -1.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 3.4533 -4.0133 -1.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 4.2602 -2.8813 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.6801 -1.6136 -1.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -6.1604 4.2538 -1.5575 C 0 0 2 0 0 0 0 0 0 0 0 0
33
+ -7.0266 5.1500 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.4272 -4.2606 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -5.0602 -4.8460 1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -2.1428 -0.6436 0.8939 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.6750 0.5417 0.6216 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -3.8081 -0.1812 2.8153 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -1.8055 1.3087 2.5218 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 0.6426 -1.4660 1.0648 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 3.5179 2.4903 -0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 4.7269 1.1606 1.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 8.0788 2.3876 1.6506 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 8.9494 1.7245 -0.4372 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -6.9812 3.5110 -2.4572 O 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -2.8691 0.5053 1.9550 S 0 0 0 0 0 6 0 0 0 0 0 0
47
+ -3.9774 -4.0419 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -5.3158 -3.0494 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -1.3098 0.9194 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.0126 -0.7068 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 6.6095 2.2743 3.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 7.0185 0.7447 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 6.1663 2.5213 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 6.6575 0.4598 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 6.3938 -0.2529 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -6.9199 1.8429 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -5.6001 0.3436 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -2.2453 3.0571 0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -3.5762 4.5646 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -3.9232 -1.0661 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -2.5578 -2.0217 -0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -4.1051 -2.3810 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -2.7462 -4.3166 2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -1.7553 -2.8927 2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 0.2632 0.4355 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 1.1465 1.5583 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 5.4563 3.1147 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 8.0960 3.5682 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 8.8864 -0.1262 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ 8.6862 -0.1360 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 0.7328 -0.0775 -2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 2.3259 0.5979 -2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 0.4040 -2.5248 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 1.4359 -4.7595 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 3.9043 -5.0017 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 5.3413 -2.9847 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 4.3239 -0.7404 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -5.4975 4.8726 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -6.4202 5.7155 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -7.7626 4.5643 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ -7.5915 5.8605 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ -1.9612 -5.0035 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -0.6291 -4.7832 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ -0.9594 -3.5484 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ -4.2909 -5.5807 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ -5.8101 -5.3567 0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ -5.5440 -4.5149 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 2.9409 -0.3054 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ -0.1034 -1.7691 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -7.6968 4.0992 -2.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
91
  14 1 1 0
92
  1 31 1 0
93
  2 16 1 0
 
139
  2 46 1 0
140
  4 47 1 0
141
  4 48 1 0
142
+ 5 49 1 6
143
  6 50 1 0
144
  6 51 1 0
145
  8 52 1 0
6oxw/6oxw_input_conf_0.sdf CHANGED
@@ -2,104 +2,104 @@
2
  RDKit 3D
3
 
4
  98101 0 0 0 0 0 0 0 0999 V2000
5
- -1.1690 2.1555 4.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -0.4769 -0.3164 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 2.7120 0.2028 -0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 3.0032 2.7859 -2.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 5.2173 2.7356 -1.5985 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- 5.1807 3.6040 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -5.2102 1.6403 -2.0694 C 0 0 1 0 0 0 0 0 0 0 0 0
12
- -5.5884 0.1676 -1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -5.1971 -0.3673 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -3.9114 0.2531 0.0588 C 0 0 2 0 0 0 0 0 0 0 0 0
15
- -2.9980 0.7646 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -3.6816 1.8186 -1.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -1.8677 1.0003 2.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -1.0549 0.8708 3.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -1.5231 -0.3689 4.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.4488 -1.4342 1.4639 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- 1.6934 -1.6134 0.5526 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- 4.0361 1.8292 -1.8368 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- 5.1026 3.7528 -2.7146 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- 5.9266 4.8302 -0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 2.6892 -2.6891 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 2.3100 -4.1700 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 2.0176 -4.4658 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 2.2973 -5.9202 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 3.7711 -6.2756 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 4.4253 -5.5053 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 3.4106 -5.0979 1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -7.2026 2.1794 -3.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -0.7124 -0.6441 5.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- -0.6604 3.4130 4.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -5.6947 2.2483 -3.4049 C 0 0 1 0 0 0 0 0 0 0 0 0
36
- -1.7283 -0.2024 1.7236 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.4319 -0.3532 0.4182 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- -2.6928 -2.1038 0.3944 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -4.0040 -1.1184 2.3057 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -0.2432 -2.6792 1.5845 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 2.2276 -0.1339 -1.8618 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- 3.6188 1.1936 -0.6249 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 3.7212 3.8300 -3.0882 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 5.5706 5.0048 -2.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- -5.3040 3.6223 -3.4593 O 0 0 0 0 0 0 0 0 0 0 0 0
46
- -3.1249 -0.9543 1.1657 S 0 0 0 0 0 6 0 0 0 0 0 0
47
- -2.2116 2.3119 5.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -0.5834 2.0394 5.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -0.7249 -0.5390 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 0.0454 0.6470 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 2.3724 3.2326 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 2.3462 2.2898 -3.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 6.1710 2.1963 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 4.1556 3.8832 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 5.6383 3.1346 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -5.6800 2.2080 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -5.0916 -0.4292 -2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -6.6637 0.0107 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -6.0149 -0.1742 0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -5.1214 -1.4593 -0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -4.1933 1.0963 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -2.6734 -0.0751 -1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -2.0894 1.2154 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -3.4911 2.8151 -1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -3.1905 1.8076 -2.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -1.5465 1.8697 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -2.9205 1.1746 2.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- 0.0021 0.7282 3.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -2.5808 -0.2564 4.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -1.4541 -1.2640 4.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- 0.7810 -1.1623 2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 1.3408 -1.9057 -0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 4.3247 1.0766 -2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 5.6866 3.4780 -3.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 5.6777 5.7298 -0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 7.0087 4.6720 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 2.8759 -2.5236 2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 3.6578 -2.5217 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 1.4070 -4.3892 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 0.9698 -4.2315 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 2.6252 -3.8204 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 2.0134 -6.1140 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 1.6738 -6.5743 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 3.8511 -7.3556 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 4.3344 -6.0806 -1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 4.9124 -4.6075 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 5.2195 -6.1167 0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 3.9234 -4.6272 2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 2.9405 -6.0050 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- -7.7404 2.6369 -2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
91
- -7.4844 2.7401 -4.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
92
- -7.5542 1.1514 -3.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
93
- 0.3588 -0.6819 5.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
94
- -1.0048 -1.6069 6.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
95
- -0.8860 0.1139 6.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
96
- -1.3146 3.7128 3.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
97
- 0.3512 3.2642 3.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
98
- -0.6284 4.2444 4.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
99
- -5.2008 1.7415 -4.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
100
- 2.9924 -0.0180 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
101
- -1.0803 -2.6316 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
102
- -5.8506 4.1134 -2.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
103
  14 1 1 0
104
  1 30 1 0
105
  2 16 1 0
@@ -151,7 +151,7 @@
151
  2 46 1 0
152
  4 47 1 0
153
  4 48 1 0
154
- 5 49 1 6
155
  6 50 1 0
156
  6 51 1 0
157
  7 52 1 1
@@ -169,7 +169,7 @@
169
  14 64 1 0
170
  15 65 1 0
171
  15 66 1 0
172
- 16 67 1 1
173
  17 68 1 6
174
  18 69 1 6
175
  19 70 1 6
@@ -197,7 +197,7 @@
197
  30 92 1 0
198
  30 93 1 0
199
  30 94 1 0
200
- 31 95 1 6
201
  33 96 1 0
202
  36 97 1 0
203
  41 98 1 0
 
2
  RDKit 3D
3
 
4
  98101 0 0 0 0 0 0 0 0999 V2000
5
+ -1.1586 -3.1546 -3.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -0.4670 -0.9387 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 3.1211 0.9089 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 2.8085 4.2403 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 4.3190 3.9937 1.3836 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ 3.4678 4.2603 2.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -4.3544 2.3517 1.9937 C 0 0 1 0 0 0 0 0 0 0 0 0
12
+ -4.9784 1.0955 1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -3.9903 0.3431 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -2.9089 1.2426 -0.1389 C 0 0 2 0 0 0 0 0 0 0 0 0
15
+ -3.4656 2.6433 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -3.9256 3.3327 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.3694 -2.1661 -1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -2.4999 -2.6949 -2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -3.5962 -3.7842 -2.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.8813 -1.3768 -0.7838 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ 2.0746 -1.3456 0.2226 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ 3.6862 3.2011 0.2666 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ 4.4616 5.3718 0.7758 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ 3.9654 5.6231 3.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.9475 -2.3320 1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 2.6279 -3.7069 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 2.1006 -4.5127 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 2.6481 -5.9432 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 4.0445 -6.0687 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 4.8455 -4.7823 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 4.1672 -3.6029 1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.6655 4.2053 3.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -3.9021 -4.2982 -4.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -0.5816 -4.4368 -2.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -5.2912 2.9996 3.0374 C 0 0 1 0 0 0 0 0 0 0 0 0
36
+ -1.5460 -0.9328 -1.2141 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.2824 0.0037 0.7573 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -3.2647 0.3503 -2.6093 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -1.0443 1.3758 -1.9998 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 1.2199 -0.5501 -1.9068 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 3.9316 0.6831 -0.7008 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 2.9179 2.1088 0.7739 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 3.4347 5.5154 -0.2138 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 4.3021 6.3238 1.8284 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -6.5061 3.4317 2.4324 O 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -2.1958 0.5631 -1.6606 S 0 0 0 0 0 6 0 0 0 0 0 0
47
+ -0.4205 -2.3527 -3.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -1.2836 -3.2993 -4.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -0.7697 -1.5797 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -0.3545 0.0678 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 2.7094 4.0507 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 1.7988 4.2772 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 5.2845 3.5801 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 3.5855 3.5057 3.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 2.4037 4.3203 2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -3.4478 2.0347 2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -5.3434 0.4140 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -5.8521 1.3773 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -3.5022 -0.4495 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -4.5710 -0.1601 -0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -2.0759 1.3431 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -2.7217 3.2763 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -4.3150 2.5723 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -3.1039 3.9528 1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -4.7371 4.0266 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -3.3613 -1.9632 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -1.9446 -2.9489 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -2.8509 -1.8767 -3.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -3.3247 -4.6262 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -4.5234 -3.3660 -2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 0.7770 -2.3881 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 2.9743 -1.5812 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 4.4766 2.8938 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 5.4315 5.5219 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 4.8737 5.5424 3.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 3.2197 6.1910 3.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 0.8943 -2.4956 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 2.3857 -1.8755 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 2.3707 -4.2788 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 1.0060 -4.5511 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 2.3887 -4.0251 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 2.6613 -6.3067 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 1.9656 -6.6042 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 3.9567 -6.3145 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 4.5757 -6.9033 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 4.9617 -4.5499 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 5.8550 -4.9178 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 4.5247 -3.5485 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 4.5088 -2.6769 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -4.5191 5.0394 3.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -3.7050 3.9487 4.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -5.3362 4.5751 4.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
93
+ -4.1565 -3.4741 -4.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
94
+ -3.0566 -4.8446 -4.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
95
+ -4.7545 -4.9839 -4.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -1.1913 -5.3070 -3.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
97
+ -0.5055 -4.3885 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
98
+ 0.4232 -4.6078 -3.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
99
+ -5.5473 2.2597 3.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 1.6515 0.3958 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
101
+ 0.4265 -0.0480 -2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -7.0341 2.6434 2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
103
  14 1 1 0
104
  1 30 1 0
105
  2 16 1 0
 
151
  2 46 1 0
152
  4 47 1 0
153
  4 48 1 0
154
+ 5 49 1 1
155
  6 50 1 0
156
  6 51 1 0
157
  7 52 1 1
 
169
  14 64 1 0
170
  15 65 1 0
171
  15 66 1 0
172
+ 16 67 1 6
173
  17 68 1 6
174
  18 69 1 6
175
  19 70 1 6
 
197
  30 92 1 0
198
  30 93 1 0
199
  30 94 1 0
200
+ 31 95 1 1
201
  33 96 1 0
202
  36 97 1 0
203
  41 98 1 0
6oxw/6oxw_input_conf_1.sdf CHANGED
@@ -2,104 +2,104 @@
2
  RDKit 3D
3
 
4
  98101 0 0 0 0 0 0 0 0999 V2000
5
- -1.7721 0.0931 -5.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -1.2308 -1.8210 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 2.3985 0.1394 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 3.1970 3.2959 -2.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 4.7287 2.1213 -1.0339 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- 4.5738 2.7613 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -5.5730 1.0861 2.3108 C 0 0 1 0 0 0 0 0 0 0 0 0
12
- -5.9070 1.4323 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -4.6529 1.6294 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -3.7969 0.3480 -0.0859 C 0 0 2 0 0 0 0 0 0 0 0 0
15
- -3.9172 -0.4932 1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -4.2127 0.3609 2.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -1.8692 -0.7647 -2.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -1.0448 0.0337 -3.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 0.4402 -0.3640 -3.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.4200 -1.8114 0.7668 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- 1.0906 -1.4775 0.6183 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- 3.4624 1.9071 -1.8270 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- 5.4528 3.1869 -1.8295 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- 5.8327 3.5901 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1.8478 -1.4694 1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 2.1084 -2.8234 2.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 2.9065 -3.7954 1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 3.2229 -5.0993 2.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 3.9449 -4.8482 3.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 3.1643 -3.8854 4.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.8536 -2.5803 3.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -7.0106 2.9407 3.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 0.7823 -1.8452 -3.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- -1.9141 -1.2231 -5.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -5.6255 2.3078 3.2620 C 0 0 1 0 0 0 0 0 0 0 0 0
36
- -1.4160 -0.5375 -1.2957 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 1.2882 -0.1782 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- -2.1438 1.8877 -1.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -1.3268 1.0234 0.7194 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -0.6011 -3.1224 1.3380 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 3.2920 -0.6389 -1.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- 2.3602 1.4521 -1.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 4.4744 3.9133 -2.5825 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 6.1271 4.0364 -0.9014 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- -5.2706 1.9034 4.5860 O 0 0 0 0 0 0 0 0 0 0 0 0
46
- -2.0781 0.8173 -0.5003 S 0 0 0 0 0 6 0 0 0 0 0 0
47
- -2.7757 0.5100 -4.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -1.2528 0.8072 -5.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -0.7432 -2.5470 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -2.2229 -2.2560 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 2.6061 3.9146 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 2.6552 3.2563 -3.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 5.3319 1.2112 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 3.6962 3.4169 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 4.4898 2.0316 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -6.3361 0.3740 2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -6.4923 0.6092 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -6.5385 2.3213 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -4.9391 1.9356 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -4.0720 2.4617 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -4.1524 -0.2458 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -4.7396 -1.2102 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -3.0280 -1.0920 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -3.4009 1.0862 2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -4.2103 -0.2783 3.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -2.9273 -0.4903 -2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -1.8375 -1.8328 -2.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -1.0200 1.0803 -3.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- 0.8454 0.0673 -4.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- 0.9912 0.1194 -3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -0.8619 -1.1258 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 1.5541 -2.2221 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 3.6464 1.2278 -2.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 6.1793 2.7679 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 6.6789 2.9880 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 5.7234 4.4510 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 1.3036 -0.8138 2.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 2.8239 -0.9832 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 1.1519 -3.2891 2.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 3.8436 -3.3217 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 2.3451 -4.0438 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 3.8399 -5.7414 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 2.2873 -5.6410 2.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 4.0922 -5.7986 4.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 4.9430 -4.4376 3.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 2.2265 -4.3581 5.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 3.7397 -3.6732 5.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 3.7922 -2.0447 3.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 2.2501 -1.9398 4.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- -7.0283 3.6892 4.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
91
- -7.7673 2.1892 3.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
92
- -7.3107 3.4362 2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
93
- 1.8358 -1.9853 -4.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
94
- 0.1813 -2.4367 -4.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
95
- 0.6559 -2.2583 -2.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
96
- -2.3725 -1.9978 -5.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
97
- -0.9466 -1.5796 -6.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
98
- -2.5523 -1.0807 -6.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
99
- -4.9086 3.0731 2.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
100
- 0.6773 0.5956 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
101
- -0.0362 -3.7481 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
102
- -4.3121 1.7462 4.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
103
  14 1 1 0
104
  1 30 1 0
105
  2 16 1 0
@@ -159,7 +159,7 @@
159
  8 54 1 0
160
  9 55 1 0
161
  9 56 1 0
162
- 10 57 1 6
163
  11 58 1 0
164
  11 59 1 0
165
  12 60 1 0
 
2
  RDKit 3D
3
 
4
  98101 0 0 0 0 0 0 0 0999 V2000
5
+ -0.1090 -0.8334 4.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -0.4766 -0.1394 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 3.0240 1.0102 -0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 3.6690 3.9448 -1.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 5.5465 3.5401 -0.1357 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ 5.1214 3.9257 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -5.8095 1.3702 -1.4842 C 0 0 1 0 0 0 0 0 0 0 0 0
12
+ -5.8985 -0.0097 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -5.4361 0.0701 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -3.9698 0.5315 0.7759 C 0 0 2 0 0 0 0 0 0 0 0 0
15
+ -3.4592 1.2254 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -4.5223 2.1299 -1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.1116 0.8321 2.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.1290 0.3053 3.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -0.9636 1.4767 4.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.4696 -1.3680 0.2260 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ 1.7399 -1.0867 -0.6216 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ 4.5326 2.8092 -0.9933 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ 5.7040 4.8661 -0.8596 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ 4.9829 5.4326 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.7984 -2.2217 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 2.5223 -3.5928 -1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 2.0062 -4.6532 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 2.0415 -6.0589 -0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 1.8959 -6.0768 -2.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 1.0688 -4.9022 -2.9565 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.7030 -3.5525 -2.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -5.0112 0.5158 -3.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 0.4097 2.1334 4.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -0.1312 -1.4331 5.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -6.0461 1.3132 -3.0109 C 0 0 1 0 0 0 0 0 0 0 0 0
36
+ -1.3723 -0.2124 1.4712 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.4267 0.1182 -0.1281 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -2.8398 -1.8191 0.1985 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -3.3783 -1.2914 2.5873 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -0.2378 -2.4706 -0.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 2.8741 1.0676 -2.1747 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 3.8185 1.8296 -0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 4.5443 5.0665 -1.6789 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 5.7912 5.8716 0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -7.3241 0.7394 -3.2826 O 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -2.9209 -0.8619 1.2831 S 0 0 0 0 0 6 0 0 0 0 0 0
47
+ -0.3291 -1.6428 3.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 0.9051 -0.4881 3.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 0.0760 0.8049 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.0706 -0.1089 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 2.8747 4.2117 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 3.1974 3.7100 -2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 6.4878 2.9819 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 5.9262 3.6595 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 4.2117 3.4406 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -6.6442 1.9596 -1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -5.2906 -0.7542 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -6.9338 -0.3714 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -6.0762 0.7921 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -5.6047 -0.8964 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -3.9269 1.2308 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -2.5734 1.8232 -0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -3.1468 0.4885 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -4.7779 2.9094 -0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -4.1064 2.6589 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -1.8342 1.6466 2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -0.1264 1.2767 2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -2.1215 -0.1060 4.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -1.7140 2.2450 4.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -1.2010 1.1262 5.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 0.7691 -1.6467 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 1.4320 -0.8908 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 5.0694 2.3309 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 6.5897 4.9060 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 3.9461 5.7317 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 5.3160 5.9097 2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 3.6721 -1.8172 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 3.1618 -2.3830 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 3.5219 -3.9560 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 0.9793 -4.4371 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 2.6027 -4.6507 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 2.9827 -6.5536 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 1.2443 -6.6583 -0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 2.8919 -6.0387 -2.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 1.4415 -7.0245 -2.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 0.9406 -4.9684 -4.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 0.0640 -4.9567 -2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 0.9036 -2.8077 -2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 2.3692 -3.2412 -3.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -5.0501 -0.5495 -3.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -5.2216 0.5844 -4.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -3.9951 0.8819 -3.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 1.1785 1.4360 5.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
94
+ 0.3989 2.9791 5.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
95
+ 0.6982 2.5158 3.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -1.1405 -1.7614 5.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
97
+ 0.5309 -2.3030 5.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
98
+ 0.2136 -0.7170 6.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
99
+ -6.0667 2.3360 -3.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 2.8100 0.1075 0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
101
+ -1.1631 -2.4587 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -7.9846 1.2186 -2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
103
  14 1 1 0
104
  1 30 1 0
105
  2 16 1 0
 
159
  8 54 1 0
160
  9 55 1 0
161
  9 56 1 0
162
+ 10 57 1 1
163
  11 58 1 0
164
  11 59 1 0
165
  12 60 1 0
6oxw/6oxw_input_conf_2.sdf CHANGED
@@ -2,104 +2,104 @@
2
  RDKit 3D
3
 
4
  98101 0 0 0 0 0 0 0 0999 V2000
5
- -2.9357 -4.9669 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -1.2894 -0.8752 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 2.6930 1.2466 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 4.9672 3.2924 2.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 5.0828 3.1916 0.0848 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- 6.0045 2.0643 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -5.1613 2.5805 -1.1409 C 0 0 1 0 0 0 0 0 0 0 0 0
12
- -5.6775 1.1399 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -4.7612 0.2421 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -4.0513 1.0119 0.9800 C 0 0 2 0 0 0 0 0 0 0 0 0
15
- -3.2091 2.1754 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -3.6378 2.6397 -0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -3.1559 -2.4457 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -2.3890 -3.7285 1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -2.4489 -3.9309 2.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.0562 -0.6260 0.9421 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- 1.2516 -0.6916 -0.0474 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- 4.1365 2.9235 1.2434 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- 6.0229 4.2560 0.6342 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- 7.3260 2.3916 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1.5961 -2.1351 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 2.2578 -2.2437 -1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 2.2914 -3.7270 -2.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 3.3322 -4.0443 -3.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 3.6735 -2.8228 -4.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 4.2592 -1.7058 -3.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 3.6612 -1.6327 -1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -7.1067 3.2219 -2.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -1.5133 -5.0196 3.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- -2.8303 -4.8688 -1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -5.5932 3.1849 -2.4946 C 0 0 1 0 0 0 0 0 0 0 0 0
36
- -2.3744 -1.2375 1.1924 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.4193 -0.0802 0.5799 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- -4.0775 -0.7125 2.9823 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -2.0602 0.7431 2.7167 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- 0.2607 -1.5853 1.9892 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 2.1384 2.0156 -0.3046 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- 3.6846 1.5731 1.3290 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 5.7988 4.3776 2.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 7.3593 3.8145 0.3809 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- -5.1139 4.5279 -2.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
46
- -3.1201 -0.0450 2.1242 S 0 0 0 0 0 6 0 0 0 0 0 0
47
- -3.9838 -5.1406 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -2.3731 -5.8552 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -1.1806 -1.6963 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -1.5755 -0.0138 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 4.3410 3.6129 3.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 5.5916 2.4599 2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 4.5197 3.5515 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 6.1273 2.1233 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 5.6593 1.0532 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -5.5960 3.2005 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -6.6665 1.1829 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -5.8288 0.6514 -1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -4.0223 -0.2084 -0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -5.3517 -0.5823 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -4.8274 1.4497 1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -2.1397 1.9373 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -3.2945 3.0177 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -3.2578 3.6561 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -3.1533 2.0077 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -3.3372 -2.3965 -0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -4.1442 -2.4577 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -1.3351 -3.6170 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -2.1737 -2.9997 3.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -3.4762 -4.1630 3.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- 0.0320 0.3617 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 0.9893 -0.0961 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 3.2853 3.6178 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 5.8781 5.2388 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 8.1822 2.0321 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 7.3920 1.9774 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 0.6807 -2.7361 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 2.2401 -2.6106 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 1.6193 -1.7056 -2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 1.2941 -3.9982 -2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 2.4783 -4.3801 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 2.9630 -4.8543 -4.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 4.2470 -4.4168 -2.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 2.7673 -2.4628 -4.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 4.3821 -3.0882 -5.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 4.1112 -0.7483 -3.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 5.3459 -1.8364 -3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 3.6580 -0.5826 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 4.3209 -2.1608 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- -7.3656 3.7260 -3.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
91
- -7.5830 3.7954 -1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
92
- -7.5417 2.2201 -2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
93
- -1.8289 -6.0120 2.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
94
- -1.5113 -5.0294 4.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
95
- -0.4856 -4.8458 2.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
96
- -3.6142 -4.2280 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
97
- -2.9496 -5.8561 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
98
- -1.8575 -4.4704 -1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
99
- -5.1345 2.6217 -3.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
100
- 2.8109 -0.5336 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
101
- -0.5568 -1.5542 2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
102
- -5.2774 4.8447 -3.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
103
  14 1 1 0
104
  1 30 1 0
105
  2 16 1 0
@@ -151,15 +151,15 @@
151
  2 46 1 0
152
  4 47 1 0
153
  4 48 1 0
154
- 5 49 1 6
155
  6 50 1 0
156
  6 51 1 0
157
- 7 52 1 1
158
  8 53 1 0
159
  8 54 1 0
160
  9 55 1 0
161
  9 56 1 0
162
- 10 57 1 1
163
  11 58 1 0
164
  11 59 1 0
165
  12 60 1 0
@@ -169,7 +169,7 @@
169
  14 64 1 0
170
  15 65 1 0
171
  15 66 1 0
172
- 16 67 1 1
173
  17 68 1 6
174
  18 69 1 6
175
  19 70 1 6
@@ -197,7 +197,7 @@
197
  30 92 1 0
198
  30 93 1 0
199
  30 94 1 0
200
- 31 95 1 6
201
  33 96 1 0
202
  36 97 1 0
203
  41 98 1 0
 
2
  RDKit 3D
3
 
4
  98101 0 0 0 0 0 0 0 0999 V2000
5
+ -1.9177 1.0777 -3.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -1.1591 -0.1267 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 3.4676 1.1596 -0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 6.1138 3.4867 -1.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 6.5048 1.5339 -0.6486 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ 6.4551 2.0022 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -7.3710 -1.0183 1.1956 C 0 0 1 0 0 0 0 0 0 0 0 0
12
+ -6.9003 0.4331 1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -5.5001 0.5079 2.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -4.4349 -0.1657 1.1561 C 0 0 1 0 0 0 0 0 0 0 0 0
15
+ -5.0047 -1.3378 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -6.1794 -1.9919 1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.6589 -0.6370 -1.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.6747 -0.3509 -2.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -1.8519 -1.4503 -4.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.0803 0.9667 -0.0287 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ 1.3530 0.4017 0.1654 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ 5.4881 2.1378 -1.5903 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ 7.8195 2.0997 -1.1475 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ 7.9189 2.0028 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.6180 -0.0258 1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 2.9522 -0.7674 1.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 3.2444 -0.8181 3.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 4.2855 -1.8782 3.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 3.8021 -3.2814 3.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 2.7534 -3.2881 2.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.9849 -2.1695 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -9.7090 -0.7749 2.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -0.6124 -1.7105 -4.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -0.8236 1.6086 -4.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -8.3763 -1.5192 2.2583 C 0 0 1 0 0 0 0 0 0 0 0 0
36
+ -2.3731 0.2249 -0.6513 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.3135 1.4233 -0.2437 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -4.5512 1.4944 -0.9308 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.9812 2.0413 0.9537 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -0.2808 2.0490 0.8929 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 3.8128 0.0643 -1.3217 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 4.1953 2.2990 -1.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 7.5343 3.3037 -1.8696 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 8.6403 2.3687 -0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -8.6477 -2.9013 2.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -3.6255 1.0671 0.0938 S 0 0 0 0 0 6 0 0 0 0 0 0
47
+ -1.9941 1.7781 -2.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -2.8796 1.1250 -4.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -0.7805 -1.0956 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.4264 -0.2479 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 5.8376 4.2582 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 5.8190 3.8500 -2.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 6.5007 0.4379 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 6.0543 3.0200 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 5.8530 1.3564 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -7.8920 -1.0316 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -6.8989 0.9681 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -7.5939 0.9814 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -5.5201 0.0026 3.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -5.2467 1.5541 2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -3.6439 -0.5276 1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -5.3437 -1.0147 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -4.2201 -2.0838 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -6.4919 -2.8820 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -5.8519 -2.3385 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -2.5816 -1.6842 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -3.6824 -0.4918 -2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -0.6519 -0.4114 -2.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -2.6990 -1.2136 -4.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -2.0963 -2.4000 -3.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -0.1463 1.4011 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 1.4757 -0.4546 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 5.4296 1.5561 -2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 8.3456 1.4133 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 8.2504 1.0036 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 8.1435 2.7075 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 0.7997 -0.6672 1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 1.6041 0.8722 2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 3.7606 -0.1827 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 2.3268 -1.0250 3.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 3.6013 0.1642 3.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 4.5414 -1.8434 4.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 5.2091 -1.6567 3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 4.6682 -3.8837 3.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 3.3799 -3.7744 4.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 2.7607 -4.2614 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 1.7545 -3.1737 2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 2.2546 -2.2618 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 3.9679 -2.3190 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -10.4188 -1.2329 2.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -10.1667 -0.8372 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -9.6038 0.2791 2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 0.2761 -1.8490 -4.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
94
+ -0.4205 -0.9002 -5.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
95
+ -0.7513 -2.6225 -5.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -0.9431 2.6896 -4.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
97
+ -0.8782 1.1616 -5.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
98
+ 0.1698 1.4294 -4.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
99
+ -7.9324 -1.4415 3.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 2.1861 2.3649 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
101
+ -1.2431 2.2616 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -9.2768 -3.1997 2.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
103
  14 1 1 0
104
  1 30 1 0
105
  2 16 1 0
 
151
  2 46 1 0
152
  4 47 1 0
153
  4 48 1 0
154
+ 5 49 1 1
155
  6 50 1 0
156
  6 51 1 0
157
+ 7 52 1 6
158
  8 53 1 0
159
  8 54 1 0
160
  9 55 1 0
161
  9 56 1 0
162
+ 10 57 1 6
163
  11 58 1 0
164
  11 59 1 0
165
  12 60 1 0
 
169
  14 64 1 0
170
  15 65 1 0
171
  15 66 1 0
172
+ 16 67 1 6
173
  17 68 1 6
174
  18 69 1 6
175
  19 70 1 6
 
197
  30 92 1 0
198
  30 93 1 0
199
  30 94 1 0
200
+ 31 95 1 1
201
  33 96 1 0
202
  36 97 1 0
203
  41 98 1 0
6oxw/6oxw_input_conf_3.sdf CHANGED
@@ -2,104 +2,104 @@
2
  RDKit 3D
3
 
4
  98101 0 0 0 0 0 0 0 0999 V2000
5
- -4.4197 -3.4207 -2.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -0.5073 -0.8353 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 3.0856 0.2138 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 3.6238 3.2447 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 5.4463 2.7914 0.4672 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- 4.9384 3.1590 1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -5.2759 2.4812 2.1944 C 0 0 1 0 0 0 0 0 0 0 0 0
12
- -5.5772 1.4931 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -4.5105 0.4075 0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -3.1094 0.9744 0.6669 C 0 0 2 0 0 0 0 0 0 0 0 0
15
- -2.9983 2.4622 1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -3.7718 2.7894 2.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -2.6511 -2.0022 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -3.2689 -2.4225 -2.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -2.2172 -2.9407 -3.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.5369 -1.6634 -1.1331 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- 1.8538 -1.9329 -0.3284 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- 4.4751 2.0970 -0.4542 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- 5.6279 4.1436 -0.1850 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- 5.7029 4.4362 2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1.5977 -2.9699 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 2.8147 -3.6682 1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 3.6486 -4.4971 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 5.0470 -4.8581 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 5.1061 -4.8929 2.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 4.7234 -3.5441 3.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 3.7190 -2.7464 2.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -5.9009 4.6793 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -1.6428 -4.3175 -3.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- -5.1941 -3.7998 -3.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -6.1453 3.7591 2.1480 C 0 0 1 0 0 0 0 0 0 0 0 0
36
- -1.8290 -0.7681 -1.0664 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.4563 -0.7173 0.2099 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- -1.5813 1.7394 -1.3618 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -3.7942 0.6774 -1.8853 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- 0.8101 -1.0780 -2.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 3.0668 0.2420 -1.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- 3.7256 1.0983 0.2434 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 4.4214 4.4357 -0.8962 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 5.8576 5.0935 0.8569 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- -7.5240 3.3932 2.1766 O 0 0 0 0 0 0 0 0 0 0 0 0
46
- -2.6002 0.7525 -1.0723 S 0 0 0 0 0 6 0 0 0 0 0 0
47
- -5.1298 -2.9700 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -4.0409 -4.3293 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -0.6800 -1.2696 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -0.1131 0.1786 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 2.7169 3.3940 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 3.3212 3.0930 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 6.3968 2.2537 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 5.1247 2.3892 2.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 3.8624 3.3669 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -5.5691 1.9602 3.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -6.5544 1.0244 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -5.6507 2.0056 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -4.4790 -0.1260 1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -4.8248 -0.3300 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -2.3751 0.4177 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -3.3646 3.0965 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -1.9414 2.7263 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -3.6026 3.8346 2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -3.3584 2.1863 3.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -2.0504 -2.8277 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -3.4307 -1.8435 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -3.7245 -1.5398 -2.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -2.6629 -2.9687 -4.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -1.3995 -2.2203 -3.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- 0.1079 -2.6400 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 2.5752 -2.3325 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 5.0468 1.6531 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 6.4624 4.1664 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 6.7022 4.2247 2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 5.1854 5.0949 2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 1.0103 -2.5013 1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 0.9670 -3.7700 0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 2.3763 -4.3852 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 3.7717 -3.9807 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 3.0980 -5.4218 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 5.3480 -5.8249 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 5.7693 -4.1216 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 4.4257 -5.6703 2.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 6.1110 -5.1793 2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 5.6237 -2.9349 3.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 4.3104 -3.7219 4.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 3.1204 -2.1085 2.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 4.2791 -2.0786 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- -6.1637 4.1959 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
91
- -4.8603 5.0163 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
92
- -6.5410 5.5673 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
93
- -1.2480 -4.3888 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
94
- -2.3967 -5.1045 -3.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
95
- -0.8222 -4.5370 -3.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
96
- -6.0513 -4.4253 -3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
97
- -5.5726 -2.9090 -3.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
98
- -4.5769 -4.3644 -4.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
99
- -5.9616 4.3302 3.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
100
- 2.5531 -0.5828 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
101
- 1.5613 -0.4504 -2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
102
- -7.7681 3.0745 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
103
  14 1 1 0
104
  1 30 1 0
105
  2 16 1 0
@@ -151,15 +151,15 @@
151
  2 46 1 0
152
  4 47 1 0
153
  4 48 1 0
154
- 5 49 1 1
155
  6 50 1 0
156
  6 51 1 0
157
- 7 52 1 1
158
  8 53 1 0
159
  8 54 1 0
160
  9 55 1 0
161
  9 56 1 0
162
- 10 57 1 1
163
  11 58 1 0
164
  11 59 1 0
165
  12 60 1 0
@@ -169,7 +169,7 @@
169
  14 64 1 0
170
  15 65 1 0
171
  15 66 1 0
172
- 16 67 1 6
173
  17 68 1 6
174
  18 69 1 6
175
  19 70 1 6
@@ -197,7 +197,7 @@
197
  30 92 1 0
198
  30 93 1 0
199
  30 94 1 0
200
- 31 95 1 1
201
  33 96 1 0
202
  36 97 1 0
203
  41 98 1 0
 
2
  RDKit 3D
3
 
4
  98101 0 0 0 0 0 0 0 0999 V2000
5
+ -3.5680 -2.4624 4.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -0.7167 -1.0815 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 3.2181 1.1373 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 3.5743 4.0361 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 5.8529 3.4376 0.7537 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ 6.0625 2.9991 2.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -5.6458 1.4242 -2.0922 C 0 0 2 0 0 0 0 0 0 0 0 0
12
+ -4.5748 2.5169 -1.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -3.8526 2.3933 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -3.2369 1.0040 -0.3755 C 0 0 2 0 0 0 0 0 0 0 0 0
15
+ -4.2977 -0.0831 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -5.0280 0.0326 -1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.9113 -1.4265 2.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -3.2685 -2.1496 2.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -3.3209 -3.3886 1.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.6651 -0.5159 0.7356 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ 1.7700 -0.8629 -0.3050 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ 4.5674 3.0087 0.0762 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ 5.7023 4.9459 0.8342 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ 5.9234 4.2688 3.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.0704 -2.3714 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 3.1481 -2.7305 -1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 3.4872 -4.2347 -1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 4.0781 -4.8185 -2.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 4.8067 -3.7672 -3.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 3.8754 -2.6261 -3.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.7410 -2.3656 -2.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -7.4169 0.5179 -3.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -4.6639 -4.1059 1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -2.6225 -3.4600 4.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -6.3284 1.5569 -3.4742 C 0 0 1 0 0 0 0 0 0 0 0 0
36
+ -1.8319 -0.6830 1.2572 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.9941 -0.1458 0.0542 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -1.2842 1.7926 1.2396 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -3.4393 1.0194 2.2632 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 1.0695 -0.9982 2.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 2.5889 1.7311 -1.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 4.2324 1.6576 0.3913 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 4.3084 5.2611 0.7079 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 6.1989 5.3415 2.1109 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -6.9592 2.8329 -3.5824 O 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -2.4242 0.9034 1.2383 S 0 0 0 0 0 6 0 0 0 0 0 0
47
+ -4.5961 -2.8311 4.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -3.5324 -1.5247 4.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -0.6883 -2.1776 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -0.9730 -0.7761 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 3.1668 3.7666 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 2.7300 4.1827 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 6.7247 3.1364 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 5.3895 2.2123 2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 7.0848 2.6177 2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -6.4090 1.5858 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -3.8381 2.4576 -2.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -5.0321 3.5119 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -4.5587 2.6070 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -3.0717 3.1611 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -2.4472 0.8747 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -3.8393 -1.0739 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -5.0286 -0.0291 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -5.8048 -0.7404 -1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -4.3287 -0.1913 -2.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -1.1014 -2.1586 2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -1.7508 -0.7219 3.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -4.0629 -1.4702 2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -2.5272 -4.0987 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -3.1246 -3.0783 0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 0.6242 0.5728 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 1.4266 -0.4849 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 4.6996 3.1225 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 6.2464 5.4774 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 4.9054 4.3872 3.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 6.6177 4.3059 3.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 2.4047 -2.7483 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 1.1506 -2.9138 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 4.0656 -2.1749 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 4.2019 -4.3760 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 2.5996 -4.8235 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 4.7559 -5.6438 -2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 3.2697 -5.2506 -3.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 5.2511 -4.2224 -4.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 5.6385 -3.3622 -2.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 3.4383 -2.8383 -4.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 4.4757 -1.7152 -4.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 2.4518 -1.3138 -2.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 1.8616 -2.9570 -3.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -8.1710 0.5484 -2.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -7.0095 -0.4947 -3.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -7.9385 0.7288 -4.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
93
+ -4.8570 -4.5693 2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
94
+ -5.4809 -3.4143 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
95
+ -4.6769 -4.8996 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -2.6687 -4.4382 4.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
97
+ -1.5861 -3.1073 4.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
98
+ -2.9034 -3.6008 5.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
99
+ -5.5863 1.4842 -4.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 3.4679 -0.4230 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
101
+ 0.7466 -0.3316 2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -6.2707 3.4969 -3.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
103
  14 1 1 0
104
  1 30 1 0
105
  2 16 1 0
 
151
  2 46 1 0
152
  4 47 1 0
153
  4 48 1 0
154
+ 5 49 1 6
155
  6 50 1 0
156
  6 51 1 0
157
+ 7 52 1 6
158
  8 53 1 0
159
  8 54 1 0
160
  9 55 1 0
161
  9 56 1 0
162
+ 10 57 1 6
163
  11 58 1 0
164
  11 59 1 0
165
  12 60 1 0
 
169
  14 64 1 0
170
  15 65 1 0
171
  15 66 1 0
172
+ 16 67 1 1
173
  17 68 1 6
174
  18 69 1 6
175
  19 70 1 6
 
197
  30 92 1 0
198
  30 93 1 0
199
  30 94 1 0
200
+ 31 95 1 6
201
  33 96 1 0
202
  36 97 1 0
203
  41 98 1 0
6oxw/6oxw_input_conf_4.sdf CHANGED
@@ -2,104 +2,104 @@
2
  RDKit 3D
3
 
4
  98101 0 0 0 0 0 0 0 0999 V2000
5
- -1.5045 -2.3320 -4.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -1.0896 -0.5768 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 3.6538 0.5147 -1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 6.1010 2.5403 -2.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 6.6481 1.4569 -0.7449 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- 6.3355 2.3427 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -6.2424 -0.3408 2.8173 C 0 0 1 0 0 0 0 0 0 0 0 0
12
- -6.9220 -0.0210 1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -5.9700 0.6644 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -4.7739 -0.2391 0.1375 C 0 0 2 0 0 0 0 0 0 0 0 0
15
- -4.3673 -1.1444 1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -4.7153 -0.5259 2.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -2.4962 -1.2260 -2.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -1.4400 -1.1081 -3.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -1.5707 0.2435 -3.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.0238 0.4763 -0.2406 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- 1.4557 -0.0844 -0.0168 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- 5.6432 1.4173 -1.8834 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- 7.8775 2.0964 -1.3784 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- 7.1166 3.6084 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1.8569 -0.3131 1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 1.2672 -1.5617 2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 1.7144 -1.6202 3.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 2.9495 -2.4919 3.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 2.6981 -3.9387 3.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 1.6373 -4.0708 2.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 1.6239 -2.8568 1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -8.0264 0.7481 4.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -0.5117 0.4671 -5.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- -2.7936 -2.4703 -4.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -6.5529 0.6905 3.9266 C 0 0 1 0 0 0 0 0 0 0 0 0
36
- -2.2340 -0.2720 -0.9800 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.4012 0.8579 -0.6236 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- -2.8862 1.6132 0.5548 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -3.9269 1.4220 -1.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -0.1800 1.5962 0.6324 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 4.1280 -0.6070 -0.9778 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- 4.2940 1.6190 -1.4690 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 7.5251 2.5615 -2.6868 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 8.2671 3.1935 -0.5459 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- -5.8136 0.3581 5.1026 O 0 0 0 0 0 0 0 0 0 0 0 0
46
- -3.4343 0.8019 -0.5119 S 0 0 0 0 0 6 0 0 0 0 0 0
47
- -1.3644 -3.2444 -3.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -0.6594 -2.3024 -4.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -0.7127 -1.5761 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -1.4350 -0.5972 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 5.8114 2.3687 -3.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 5.6990 3.5145 -2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 6.8514 0.4386 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 6.7348 1.8624 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 5.2761 2.5318 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -6.6409 -1.3083 3.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -7.2647 -0.9629 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -7.8191 0.5934 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -6.5053 0.9393 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -5.6268 1.6054 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -5.0671 -0.8783 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -3.3136 -1.4136 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -4.9098 -2.0957 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -4.3384 -1.1709 3.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -4.1975 0.4358 2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -2.5083 -2.2401 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -3.4926 -1.0563 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -0.4434 -1.1345 -2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -2.5653 0.3419 -4.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -1.4803 1.0596 -3.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -0.0229 0.8764 -1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 1.5673 -1.0168 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 5.7511 0.4750 -2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 8.7224 1.4066 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 6.5464 4.3211 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 7.4247 4.1093 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 1.6041 0.5796 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 2.9500 -0.3914 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 0.1774 -1.4609 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 1.8982 -0.6132 4.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 0.8956 -2.0349 4.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 3.2613 -2.4711 4.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 3.7843 -2.0796 3.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 2.3888 -4.5355 4.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 3.6451 -4.3712 3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 0.6496 -4.1865 2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 1.8162 -4.9849 1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 0.9015 -3.0241 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 2.6084 -2.7640 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- -8.3942 -0.2403 4.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
91
- -8.6546 1.1223 3.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
92
- -8.1660 1.4078 5.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
93
- 0.4925 0.3375 -4.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
94
- -0.6340 -0.2191 -5.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
95
- -0.5831 1.4850 -5.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
96
- -2.7409 -3.3591 -5.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
97
- -2.9592 -1.6089 -5.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
98
- -3.6608 -2.5818 -4.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
99
- -6.2222 1.6862 3.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
100
- 2.2035 1.8475 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
101
- -1.1238 1.8592 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
102
- -6.1618 -0.4791 5.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
103
  14 1 1 0
104
  1 30 1 0
105
  2 16 1 0
@@ -151,7 +151,7 @@
151
  2 46 1 0
152
  4 47 1 0
153
  4 48 1 0
154
- 5 49 1 1
155
  6 50 1 0
156
  6 51 1 0
157
  7 52 1 1
@@ -159,7 +159,7 @@
159
  8 54 1 0
160
  9 55 1 0
161
  9 56 1 0
162
- 10 57 1 6
163
  11 58 1 0
164
  11 59 1 0
165
  12 60 1 0
 
2
  RDKit 3D
3
 
4
  98101 0 0 0 0 0 0 0 0999 V2000
5
+ -2.4830 -0.2171 -4.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -0.9891 -1.4462 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 2.8491 0.9426 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 3.5994 3.9134 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 5.7324 3.1697 0.0972 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ 5.7778 3.4477 1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -5.5598 2.0411 1.4557 C 0 0 2 0 0 0 0 0 0 0 0 0
12
+ -6.3788 1.3098 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -5.4892 0.4439 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -4.6735 -0.5509 0.3178 C 0 0 2 0 0 0 0 0 0 0 0 0
15
+ -3.8506 0.1646 1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -4.7362 1.0349 2.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.0889 0.0158 -2.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.6945 -0.7864 -3.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -0.1653 -0.7341 -3.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.0060 -0.4020 0.2250 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ 1.4211 -1.0025 0.4097 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ 4.4342 2.6469 -0.4681 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ 5.8337 4.5529 -0.5095 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ 6.6973 4.6459 1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.4810 -2.1107 1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 2.6095 -3.1475 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 4.0225 -2.5455 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 5.1092 -3.6136 1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 4.9443 -4.7295 2.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 3.5508 -5.3422 2.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.4681 -4.2780 2.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -7.4329 2.2619 3.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 0.4048 -2.0447 -4.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -2.2656 -0.9557 -5.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -6.4418 2.9692 2.3185 C 0 0 1 0 0 0 0 0 0 0 0 0
36
+ -2.2252 -0.8435 -0.9285 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.3707 0.0619 0.7457 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -4.3350 -1.8008 -1.9916 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -3.4334 -2.8541 0.0944 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -0.4877 0.0855 1.4866 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 2.4458 1.0539 -1.3197 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 3.8455 1.6691 0.3891 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 4.5080 4.9943 -0.8201 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 6.4469 5.4042 0.4587 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -5.5840 3.7883 3.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -3.6878 -1.6709 -0.7017 S 0 0 0 0 0 6 0 0 0 0 0 0
47
+ -3.5559 -0.2544 -4.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -2.2321 0.8410 -4.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -1.2639 -2.1130 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -0.5067 -2.0561 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 2.8878 3.8596 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 3.0251 4.1210 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 6.5885 2.5426 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 4.7909 3.7213 1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 6.1482 2.6014 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -4.8350 2.6889 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -6.9141 2.0369 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -7.1373 0.6689 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -4.8238 1.0912 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -6.1260 -0.0865 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -5.3822 -1.2234 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -3.0907 0.8023 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -3.3182 -0.5663 2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -4.1026 1.5680 3.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -5.4022 0.3819 2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -3.0431 0.5315 -2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -1.3790 0.8260 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -1.9969 -1.8319 -3.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 0.3557 -0.5186 -2.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ 0.0926 0.0795 -4.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 0.0552 0.4636 -0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 1.7348 -1.4159 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 4.6354 2.2275 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 6.4224 4.5684 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 7.7492 4.3385 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 6.5224 5.2700 2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 0.5403 -2.6716 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 1.5743 -1.6649 2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 2.4683 -3.5910 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 4.1616 -1.8247 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 4.1623 -2.0070 2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 6.0957 -3.1489 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 5.0768 -4.0383 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 5.6972 -5.5068 2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 5.1214 -4.3287 3.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 3.4433 -6.0995 2.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 3.4192 -5.8573 1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 1.4832 -4.7540 2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 2.5226 -3.8571 3.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -6.9170 1.6766 4.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -8.0407 2.9999 3.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -8.1134 1.6059 2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 1.4938 -1.9679 -4.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
94
+ 0.1931 -2.8707 -3.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
95
+ 0.0009 -2.3067 -5.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -1.2604 -0.7775 -6.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
97
+ -2.4146 -2.0345 -5.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
98
+ -2.9771 -0.6042 -6.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
99
+ -6.9969 3.6435 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 2.8470 0.0627 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
101
+ 0.1220 0.7951 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -6.1455 4.4224 3.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
103
  14 1 1 0
104
  1 30 1 0
105
  2 16 1 0
 
151
  2 46 1 0
152
  4 47 1 0
153
  4 48 1 0
154
+ 5 49 1 6
155
  6 50 1 0
156
  6 51 1 0
157
  7 52 1 1
 
159
  8 54 1 0
160
  9 55 1 0
161
  9 56 1 0
162
+ 10 57 1 1
163
  11 58 1 0
164
  11 59 1 0
165
  12 60 1 0
6oxw/6oxw_input_conf_5.sdf CHANGED
@@ -2,104 +2,104 @@
2
  RDKit 3D
3
 
4
  98101 0 0 0 0 0 0 0 0999 V2000
5
- -1.4305 4.4426 2.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -0.5185 0.6655 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 2.3812 -0.3768 -1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 3.6878 1.9056 -3.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 5.5781 0.4950 -2.8903 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- 6.3595 1.0488 -1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -5.8211 -1.5324 -0.7478 C 0 0 1 0 0 0 0 0 0 0 0 0
12
- -5.8803 -0.6960 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -4.7020 0.2723 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -4.0882 0.6761 -0.6235 C 0 0 2 0 0 0 0 0 0 0 0 0
15
- -3.5831 -0.5320 -1.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -4.3702 -1.8170 -1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -1.4730 2.1300 1.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -0.9076 3.5677 1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 0.6356 3.5859 1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.0855 -0.5000 0.9283 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- 0.8851 -1.5023 0.2570 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- 4.0757 0.4539 -2.7559 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- 5.7923 1.5541 -3.9497 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- 7.5260 1.7133 -2.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1.1126 -2.7953 1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 1.3659 -2.6583 2.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 2.6641 -1.9292 2.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 3.9208 -2.7120 2.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 3.7929 -4.2205 2.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 2.6731 -4.5698 3.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 1.3178 -4.0520 3.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -6.2156 -3.8932 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.2283 4.9863 1.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- -0.9087 4.0441 4.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -6.6842 -2.8126 -0.7030 C 0 0 1 0 0 0 0 0 0 0 0 0
36
- -1.6946 1.3935 0.6019 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.1537 -0.9037 -0.1365 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- -3.5538 3.0949 0.2043 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -2.2429 2.2116 -1.7508 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -1.2667 -1.1987 1.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 1.5448 -0.2359 -2.2456 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- 3.6884 -0.0352 -1.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 4.6883 2.4662 -3.8716 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 7.0274 2.2111 -3.6569 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- -8.0351 -2.4610 -0.3996 O 0 0 0 0 0 0 0 0 0 0 0 0
46
- -2.8713 2.0040 -0.4642 S 0 0 0 0 0 6 0 0 0 0 0 0
47
- -1.1864 5.4957 2.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -2.5271 4.3945 2.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -0.7938 0.2563 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 0.3092 1.3516 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 2.7082 1.9954 -3.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 3.6581 2.4909 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 6.0045 -0.4729 -3.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 5.7848 1.8039 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 6.6766 0.2787 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -6.2586 -0.9000 -1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -6.8148 -0.1211 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -5.9215 -1.3328 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -5.0402 1.1519 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -3.9450 -0.2053 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -4.8862 1.1478 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -3.6285 -0.2929 -2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -2.5354 -0.7506 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -4.3251 -2.4629 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -3.8665 -2.3630 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -2.4449 2.1543 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -0.8312 1.5419 2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -1.2947 4.0210 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- 1.0957 3.0409 2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- 0.9387 3.0659 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- 0.3888 -0.0879 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 0.4060 -1.8410 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 3.6787 -0.1876 -3.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 5.8279 1.1405 -4.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 7.9546 2.5350 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 8.3165 0.9867 -2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 0.2073 -3.4066 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 1.9223 -3.3749 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 0.5339 -2.0831 3.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 2.6727 -1.7719 4.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 2.6956 -0.9248 2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 4.1828 -2.5290 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 4.7612 -2.3280 3.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 4.7455 -4.6219 3.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 3.6025 -4.7117 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 2.8986 -4.1412 4.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 2.6198 -5.6555 3.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 0.6455 -4.0041 4.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 0.8727 -4.7928 2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- -6.2270 -3.5400 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
91
- -6.8975 -4.7507 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
92
- -5.2042 -4.2471 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
93
- 0.7272 5.5844 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
94
- 1.1533 5.5137 2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
95
- 2.2899 4.9300 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
96
- -1.3887 4.6552 5.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
97
- -1.1155 2.9893 4.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
98
- 0.1713 4.2029 4.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
99
- -6.6997 -3.2477 -1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
100
- 2.9605 -0.9364 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
101
- -1.9193 -0.4924 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
102
- -8.1056 -2.3282 0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
103
  14 1 1 0
104
  1 30 1 0
105
  2 16 1 0
@@ -151,7 +151,7 @@
151
  2 46 1 0
152
  4 47 1 0
153
  4 48 1 0
154
- 5 49 1 6
155
  6 50 1 0
156
  6 51 1 0
157
  7 52 1 6
@@ -197,7 +197,7 @@
197
  30 92 1 0
198
  30 93 1 0
199
  30 94 1 0
200
- 31 95 1 6
201
  33 96 1 0
202
  36 97 1 0
203
  41 98 1 0
 
2
  RDKit 3D
3
 
4
  98101 0 0 0 0 0 0 0 0999 V2000
5
+ 0.2741 -0.5374 -3.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -0.5362 0.7895 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 2.9926 0.5708 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 4.3660 2.7472 -1.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 5.9228 2.7512 0.0676 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ 5.4305 3.8563 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -6.1068 0.3587 2.1473 C 0 0 1 0 0 0 0 0 0 0 0 0
12
+ -4.6065 0.4953 2.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -3.8544 1.1909 1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -4.0397 0.4641 -0.0127 C 0 0 1 0 0 0 0 0 0 0 0 0
15
+ -5.5361 0.3725 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -6.3144 -0.3192 0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.7135 -0.9527 -2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.1630 -1.0881 -3.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.0911 -0.5123 -4.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.3910 0.0292 0.6999 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ 1.0104 -0.6511 0.8215 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ 4.8700 1.8732 -0.5647 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ 6.4827 3.5171 -1.1126 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ 6.4370 4.9516 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.0941 -1.6039 2.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 2.4574 -2.3077 2.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 2.8191 -3.2497 1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 4.2146 -3.8589 1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 4.6475 -4.0016 2.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 3.4569 -4.2323 3.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.4576 -3.0744 3.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -6.8061 0.2831 4.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -3.4204 -1.2501 -4.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 0.9951 -0.9430 -4.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -6.8573 -0.4069 3.2607 C 0 0 1 0 0 0 0 0 0 0 0 0
36
+ -1.6945 0.4309 -1.5149 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.0629 0.3554 0.9251 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -3.8905 1.1089 -2.5767 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.7993 2.6403 -0.9256 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -1.4433 -0.9158 0.9076 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 3.0379 0.0029 -1.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 3.8552 1.5241 0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 5.4655 3.5679 -2.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 6.8236 4.8269 -0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -8.2298 -0.5591 2.9040 O 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -3.1361 1.2975 -1.3557 S 0 0 0 0 0 6 0 0 0 0 0 0
47
+ 0.2679 0.5566 -3.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 0.8694 -0.9157 -2.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 0.3743 0.6915 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -0.5574 1.8646 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 4.0207 2.1546 -2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 3.5405 3.3982 -1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 6.6953 2.1738 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 4.4286 4.2001 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 5.3970 3.5616 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -6.5384 1.3670 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -4.4548 1.0729 3.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -4.1704 -0.4970 2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -4.2227 2.2216 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -2.7959 1.2664 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -3.6585 -0.5579 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -5.6883 -0.1897 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -5.9466 1.3753 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -7.3782 -0.3206 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -6.0014 -1.3697 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -2.7253 -1.3657 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -1.1075 -1.6040 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -1.0972 -2.1698 -3.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -2.2590 0.5566 -4.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -1.6070 -0.5941 -5.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -0.4783 0.7711 1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 1.1636 -1.2503 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 5.3584 0.9713 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 7.3690 3.0398 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 7.3335 4.8222 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 6.0310 5.9518 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 0.3234 -2.3794 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 0.8653 -1.0319 2.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 3.2393 -1.5399 2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 2.7865 -2.7371 0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 2.0766 -4.0563 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 4.2312 -4.8395 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 4.9539 -3.2443 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 5.1760 -3.0933 3.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 5.3626 -4.8264 2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 3.7948 -4.3768 4.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 2.9495 -5.1594 3.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 2.6856 -2.3610 4.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 1.4597 -3.4705 3.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -5.7920 0.3094 5.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -7.1860 1.3088 4.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -7.4491 -0.2420 5.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
93
+ -4.0181 -1.1815 -3.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
94
+ -3.2576 -2.3107 -4.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
95
+ -4.0131 -0.8269 -5.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
96
+ 0.5542 -0.4700 -5.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
97
+ 2.0427 -0.6273 -4.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
98
+ 0.9758 -2.0286 -5.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
99
+ -6.4423 -1.4157 3.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 2.1787 0.8962 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
101
+ -1.4650 -1.1400 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -8.6167 0.3272 2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
103
  14 1 1 0
104
  1 30 1 0
105
  2 16 1 0
 
151
  2 46 1 0
152
  4 47 1 0
153
  4 48 1 0
154
+ 5 49 1 1
155
  6 50 1 0
156
  6 51 1 0
157
  7 52 1 6
 
197
  30 92 1 0
198
  30 93 1 0
199
  30 94 1 0
200
+ 31 95 1 1
201
  33 96 1 0
202
  36 97 1 0
203
  41 98 1 0
6oxw/6oxw_input_conf_6.sdf CHANGED
@@ -2,104 +2,104 @@
2
  RDKit 3D
3
 
4
  98101 0 0 0 0 0 0 0 0999 V2000
5
- -3.7488 0.1630 4.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -0.8274 -1.0831 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 3.2304 0.2303 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 3.7977 3.2068 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 6.0538 2.5667 -1.1013 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- 6.3710 2.7527 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -5.4135 1.3041 -2.5678 C 0 0 1 0 0 0 0 0 0 0 0 0
12
- -4.6720 2.4429 -1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -3.1593 2.2307 -1.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -2.7508 0.9401 -1.1206 C 0 0 2 0 0 0 0 0 0 0 0 0
15
- -3.8588 -0.1244 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -4.7101 -0.0528 -2.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -1.9874 -0.3400 2.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -3.4292 -0.6271 3.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -3.7109 -2.1316 3.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.5740 -0.4447 0.5728 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- 1.6789 -1.4089 0.0431 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- 4.7000 1.9890 -1.4588 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- 5.9688 3.9777 -1.6515 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- 6.3749 4.2542 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1.8527 -2.6965 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 2.9174 -3.6852 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 3.1201 -4.8313 1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 3.6013 -6.1447 0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 4.4506 -5.9024 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 3.6681 -5.1594 -1.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.5674 -4.2461 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -7.2522 0.8725 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -3.7929 -2.9189 2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- -2.8625 -0.1564 5.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -6.9219 1.2476 -2.2269 C 0 0 1 0 0 0 0 0 0 0 0 0
36
- -1.9180 -0.2494 1.2093 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.9540 -0.6993 -0.0063 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- -0.9849 2.0179 0.5835 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -3.3752 1.8416 1.2937 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- 0.9356 0.0334 1.8778 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 2.5742 0.4249 -1.9704 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- 4.3282 0.9294 -0.5844 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 4.5822 4.3185 -1.7958 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 6.6050 4.8297 -0.7016 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- -7.5236 2.5164 -2.4922 O 0 0 0 0 0 0 0 0 0 0 0 0
46
- -2.2405 1.3012 0.5811 S 0 0 0 0 0 6 0 0 0 0 0 0
47
- -4.7946 -0.0147 4.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -3.6707 1.2347 4.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -0.7991 -2.0194 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -1.1222 -1.3638 -0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 3.4703 3.3922 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 2.8982 3.1211 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 6.8635 1.9920 -1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 5.6890 2.2540 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 7.3777 2.3609 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -5.3634 1.5476 -3.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -5.0110 2.5329 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -4.9107 3.3989 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -2.6600 3.1062 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -2.8283 2.1669 -2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -1.8531 0.5494 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -4.5095 -0.0198 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -3.4144 -1.1226 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -5.4332 -0.8757 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -4.0545 -0.2170 -3.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -1.3063 -1.1106 3.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -1.6180 0.6063 3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -4.1471 -0.2724 2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -4.6718 -2.2498 3.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -2.9503 -2.5849 4.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- 0.5690 0.4229 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 1.4009 -1.6706 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 4.7381 1.6333 -2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 6.4531 4.0896 -2.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 5.4040 4.6086 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 7.1527 4.5783 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 2.1197 -2.4240 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 0.8996 -3.2360 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 3.8736 -3.1536 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 3.8535 -4.4986 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 2.2012 -5.0306 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 4.1673 -6.7219 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 2.7333 -6.7606 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 4.8263 -6.8518 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 5.3351 -5.3118 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 3.2148 -5.8825 -2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 4.3751 -4.5677 -2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 2.4047 -3.4425 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 1.6265 -4.8101 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- -6.8817 1.6133 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
91
- -6.8551 -0.1088 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
92
- -8.3385 0.8469 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
93
- -2.8360 -2.9426 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
94
- -4.0669 -3.9554 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
95
- -4.5484 -2.4978 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
96
- -2.9550 -1.2009 5.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
97
- -1.8096 0.0520 5.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
98
- -3.1539 0.4638 6.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
99
- -7.4118 0.5217 -2.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
100
- 3.4281 -0.5361 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
101
- 0.4342 0.8678 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
102
- -7.3826 2.7198 -3.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
103
  14 1 1 0
104
  1 30 1 0
105
  2 16 1 0
@@ -169,10 +169,10 @@
169
  14 64 1 0
170
  15 65 1 0
171
  15 66 1 0
172
- 16 67 1 6
173
  17 68 1 6
174
  18 69 1 6
175
- 19 70 1 6
176
  20 71 1 0
177
  20 72 1 0
178
  21 73 1 0
 
2
  RDKit 3D
3
 
4
  98101 0 0 0 0 0 0 0 0999 V2000
5
+ -2.4614 -1.7319 -4.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -0.1188 -0.5898 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 2.7372 1.2112 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 1.9496 4.1170 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 4.1276 4.2372 0.6995 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ 5.1137 3.4761 1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -4.7527 2.6978 1.3147 C 0 0 1 0 0 0 0 0 0 0 0 0
12
+ -4.0191 2.6892 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -3.5816 1.2807 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -2.7166 0.6116 0.6315 C 0 0 1 0 0 0 0 0 0 0 0 0
15
+ -3.3952 0.6784 2.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -3.8329 2.0921 2.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.2799 -0.9411 -2.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -2.0024 -2.0914 -3.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.6329 -3.4261 -3.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.9033 -1.6489 -0.7722 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ 2.3631 -1.2345 -1.0834 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ 3.3087 3.4423 -0.3100 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ 3.0913 4.7259 1.7008 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ 4.2651 3.0010 2.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 3.3918 -2.3785 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 3.3341 -3.2051 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 3.6743 -2.3839 1.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 4.1837 -3.2259 2.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 3.6730 -4.6569 2.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 4.1208 -5.3610 1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 4.2743 -4.4161 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -6.1318 4.1500 2.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -4.1532 -3.4933 -3.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.5875 -0.6753 -5.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -5.2495 4.1180 1.6655 C 0 0 1 0 0 0 0 0 0 0 0 0
36
+ -1.5176 -1.1314 -1.2126 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.7765 -0.0479 -0.3474 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -1.4230 -1.6095 1.2560 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -3.6059 -1.8276 0.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 0.6141 -2.8917 -1.4241 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 2.3281 1.5315 -1.9557 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 3.2230 2.0621 0.0808 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 1.7912 4.5118 1.1493 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 3.2725 4.0057 2.9213 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -4.1572 5.0038 1.8907 O 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -2.3539 -1.1339 0.2540 S 0 0 0 0 0 6 0 0 0 0 0 0
47
+ -2.4325 -2.6324 -5.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -3.4996 -1.3784 -4.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -0.0525 0.3204 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 0.1229 -0.3016 -2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 1.1102 3.4715 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 1.9175 5.0235 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 4.5970 5.0862 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 5.6322 2.6623 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 5.8714 4.1752 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -5.6385 2.0538 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -4.6728 3.0933 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -3.1339 3.3360 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -3.0257 1.3623 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -4.4707 0.6740 -0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -1.7484 1.1191 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -4.2725 0.0193 2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -2.7141 0.2984 2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -4.3488 2.0473 3.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -2.9438 2.7199 2.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -1.9909 0.0236 -2.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -3.3542 -0.8682 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -0.9185 -2.2596 -3.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -2.3134 -3.6556 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -2.2319 -4.2339 -3.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 0.8027 -1.8138 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 2.4083 -0.9773 -2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 3.7458 3.5074 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 3.2074 5.7942 1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 4.8457 2.8611 3.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 3.7550 2.0621 2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 3.2503 -3.0732 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 4.4063 -1.9713 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 2.3176 -3.6015 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 4.4337 -1.6253 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 2.7763 -1.8423 1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 5.2811 -3.2371 2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 3.8896 -2.7542 3.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 2.5764 -4.6497 2.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 4.0213 -5.2231 3.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 3.3953 -6.1470 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 5.0780 -5.8694 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 5.3132 -4.0644 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 4.0917 -4.9785 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -6.9680 3.4485 2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -5.5601 3.9265 3.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -6.5431 5.1564 3.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
93
+ -4.6249 -2.7140 -2.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
94
+ -4.4955 -4.4619 -2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
95
+ -4.5166 -3.3982 -4.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -0.5363 -0.9823 -5.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
97
+ -1.9020 -0.5321 -6.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
98
+ -1.6618 0.2928 -5.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
99
+ -5.8326 4.5163 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 3.0588 -0.1154 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
101
+ -0.3257 -3.0662 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -3.7450 5.1974 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
103
  14 1 1 0
104
  1 30 1 0
105
  2 16 1 0
 
169
  14 64 1 0
170
  15 65 1 0
171
  15 66 1 0
172
+ 16 67 1 1
173
  17 68 1 6
174
  18 69 1 6
175
+ 19 70 1 1
176
  20 71 1 0
177
  20 72 1 0
178
  21 73 1 0
6oxw/6oxw_input_conf_7.sdf CHANGED
@@ -2,104 +2,104 @@
2
  RDKit 3D
3
 
4
  98101 0 0 0 0 0 0 0 0999 V2000
5
- -1.9489 -1.7187 -3.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -0.0463 -1.4557 -1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 2.8698 0.0680 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 1.9030 2.9762 -1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 3.9239 3.4271 0.1072 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- 3.5384 3.4353 1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -3.3221 3.3180 0.6588 C 0 0 1 0 0 0 0 0 0 0 0 0
12
- -1.8500 3.0135 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -1.6372 1.5637 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -2.6052 0.5619 0.5764 C 0 0 2 0 0 0 0 0 0 0 0 0
15
- -3.1107 1.0726 1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -3.8599 2.4010 1.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -2.3546 -2.4953 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -3.0003 -1.9990 -2.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -3.9473 -0.7991 -2.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.7977 -2.6030 -0.6351 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- 2.3321 -2.3448 -0.7137 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- 3.2765 2.3719 -0.7626 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- 3.3171 4.7165 -0.4110 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- 3.5648 4.9133 1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 3.1868 -3.5044 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 2.7773 -4.1164 1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 2.7828 -3.1041 2.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 2.4721 -3.7600 3.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 3.4095 -4.9253 4.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 3.3915 -5.9458 2.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 3.7177 -5.2942 1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -3.0859 5.7854 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -5.1538 -1.0992 -1.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- -2.5278 -1.6662 -5.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -3.5755 4.7992 1.0114 C 0 0 1 0 0 0 0 0 0 0 0 0
36
- -1.4982 -1.4893 -0.8605 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.7677 -1.0683 -0.1580 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- -2.8651 -1.9744 1.2639 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -0.6031 -0.8892 1.4750 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- 0.5157 -3.8339 -1.3302 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 2.6376 0.1440 -2.0997 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- 3.2184 1.1052 -0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 2.0654 4.3983 -1.0315 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 3.1261 5.5856 0.7058 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- -4.9802 4.9899 1.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
46
- -1.8534 -1.0715 0.7607 S 0 0 0 0 0 6 0 0 0 0 0 0
47
- -1.1916 -2.5130 -3.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -1.4370 -0.7694 -3.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 0.3280 -0.4810 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 0.0485 -1.4743 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 1.1990 2.7180 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 1.4668 2.6472 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 5.0181 3.4269 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 2.5248 3.0416 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 4.2217 2.8518 2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -3.8985 3.0852 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -1.4505 3.6652 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -1.2553 3.2103 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -1.7339 1.4974 -1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -0.5950 1.3068 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -3.4757 0.4197 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -3.7703 0.3350 2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -2.2625 1.2079 2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -3.8256 2.9091 2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -4.9198 2.1943 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -3.1526 -2.8429 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -1.7742 -3.3963 -1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -3.6126 -2.8389 -3.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -4.3377 -0.4811 -3.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -3.3960 0.0573 -2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- 0.5104 -2.7626 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 2.5823 -2.3079 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 3.8446 2.3010 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 3.9517 5.2133 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 4.5833 5.2491 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 2.9084 5.1783 2.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 3.1684 -4.3144 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 4.2343 -3.1791 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 1.7645 -4.5300 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 3.7613 -2.6078 2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 2.0305 -2.3292 2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 1.4334 -4.1154 3.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 2.5564 -3.0131 4.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 3.1159 -5.4084 4.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 4.4310 -4.5486 4.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 4.1178 -6.7389 3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 2.4026 -6.4188 2.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 3.6491 -6.0510 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 4.7579 -4.9439 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- -1.9952 5.8213 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
91
- -3.4446 6.7951 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
92
- -3.4675 5.5233 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
93
- -4.8634 -1.3997 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
94
- -5.7607 -1.8988 -2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
95
- -5.7766 -0.2043 -1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
96
- -3.1812 -0.7984 -5.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
97
- -1.7161 -1.5878 -6.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
98
- -3.0979 -2.5736 -5.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
99
- -3.0931 5.0441 1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
100
- 2.7786 -0.9241 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
101
- 0.7173 -3.7019 -2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
102
- -5.3851 5.1069 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
103
  14 1 1 0
104
  1 30 1 0
105
  2 16 1 0
@@ -154,7 +154,7 @@
154
  5 49 1 1
155
  6 50 1 0
156
  6 51 1 0
157
- 7 52 1 6
158
  8 53 1 0
159
  8 54 1 0
160
  9 55 1 0
@@ -169,7 +169,7 @@
169
  14 64 1 0
170
  15 65 1 0
171
  15 66 1 0
172
- 16 67 1 1
173
  17 68 1 6
174
  18 69 1 6
175
  19 70 1 6
@@ -197,7 +197,7 @@
197
  30 92 1 0
198
  30 93 1 0
199
  30 94 1 0
200
- 31 95 1 1
201
  33 96 1 0
202
  36 97 1 0
203
  41 98 1 0
 
2
  RDKit 3D
3
 
4
  98101 0 0 0 0 0 0 0 0999 V2000
5
+ -1.4467 -2.0765 -4.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 0.0219 -1.2880 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 3.4713 1.0606 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 3.8311 3.8070 -1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 5.6922 3.9584 0.0087 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ 5.1493 4.7016 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -5.5548 1.5901 1.5284 C 0 0 1 0 0 0 0 0 0 0 0 0
12
+ -4.3116 2.1046 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -3.2600 1.0153 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -3.8517 -0.1867 -0.1788 C 0 0 2 0 0 0 0 0 0 0 0 0
15
+ -5.0957 -0.7229 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -6.1318 0.3762 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.4842 -0.0511 -2.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -0.8679 -0.6854 -3.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -0.9996 0.2650 -4.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.6603 -0.3403 0.2695 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ 2.0832 -0.8185 0.6920 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ 4.7852 2.9350 -0.6269 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ 5.7662 5.0438 -1.0426 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ 5.7852 6.0633 1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.1464 -1.6860 1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 1.4337 -3.0495 1.9241 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 1.4683 -3.6987 3.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 0.7893 -5.0659 3.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 1.3938 -5.9994 2.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 1.3789 -5.3711 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.0548 -4.0000 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.8466 2.4953 3.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -0.1431 1.5206 -4.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -2.9005 -2.0863 -4.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -5.2994 1.2790 3.0242 C 0 0 1 0 0 0 0 0 0 0 0 0
36
+ -1.3346 -0.8179 -1.1565 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.9587 0.3387 0.9071 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -2.1847 -1.9140 0.9406 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -3.2036 -2.5129 -1.2793 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -0.1623 -0.1290 1.4244 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 3.3274 0.7929 -1.3065 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 4.1457 2.1298 0.3624 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 4.5542 4.9880 -1.8034 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 5.8937 6.2920 -0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -6.5208 0.8095 3.5999 O 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -2.6477 -1.5255 -0.3811 S 0 0 0 0 0 6 0 0 0 0 0 0
47
+ -1.3294 -2.7421 -3.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -0.8435 -2.5226 -4.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 0.6831 -1.3698 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -0.0615 -2.3058 -0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 3.4781 3.3063 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 2.9486 4.1027 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 6.6803 3.5525 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 5.4061 4.2286 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 4.0586 4.7987 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -6.3219 2.3752 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -3.8605 2.9562 1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -4.6261 2.4853 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -2.4276 1.4403 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -2.8447 0.7030 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -4.1528 0.1116 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -5.5503 -1.5265 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -4.8157 -1.1738 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -6.5018 0.7153 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -7.0001 -0.0396 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -1.0182 0.9231 -2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -2.5393 0.1642 -2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 0.2063 -0.8280 -3.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -2.0451 0.5643 -5.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -0.6937 -0.2695 -5.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 0.7351 0.6430 -0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 2.5357 -1.3673 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 5.3865 2.3096 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 6.6090 4.9127 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 6.7955 6.0832 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 5.1984 6.8631 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 1.7540 -1.1035 2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 3.2031 -1.8592 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 0.3794 -2.8936 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 2.5081 -3.8099 3.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 0.9676 -3.0475 4.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 0.8767 -5.5166 4.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ -0.2815 -4.9413 3.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 0.8402 -6.9449 2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 2.4257 -6.2386 2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 1.8857 -6.0355 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 0.3417 -5.2677 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 1.9724 -3.5790 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 3.1259 -4.1249 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -4.7932 2.2537 4.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -5.5647 3.3165 3.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -3.8607 2.8473 3.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
93
+ -0.1916 2.0883 -5.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
94
+ -0.4862 2.1788 -3.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
95
+ 0.9058 1.2660 -4.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -3.2479 -3.1187 -4.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
97
+ -3.5587 -1.5879 -3.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
98
+ -3.0188 -1.5978 -5.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
99
+ -4.5603 0.4794 3.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 2.9369 0.8137 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
101
+ -0.7619 -0.9025 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -6.3332 0.5539 4.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
103
  14 1 1 0
104
  1 30 1 0
105
  2 16 1 0
 
154
  5 49 1 1
155
  6 50 1 0
156
  6 51 1 0
157
+ 7 52 1 1
158
  8 53 1 0
159
  8 54 1 0
160
  9 55 1 0
 
169
  14 64 1 0
170
  15 65 1 0
171
  15 66 1 0
172
+ 16 67 1 6
173
  17 68 1 6
174
  18 69 1 6
175
  19 70 1 6
 
197
  30 92 1 0
198
  30 93 1 0
199
  30 94 1 0
200
+ 31 95 1 6
201
  33 96 1 0
202
  36 97 1 0
203
  41 98 1 0
6oxw/6oxw_input_conf_8.sdf CHANGED
@@ -2,104 +2,104 @@
2
  RDKit 3D
3
 
4
  98101 0 0 0 0 0 0 0 0999 V2000
5
- -0.4380 3.7006 -1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -0.9041 -0.6510 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 2.8449 -0.3426 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 4.2500 1.5741 -2.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 6.1657 0.4662 -2.0374 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- 6.7185 1.4174 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -6.5001 0.0960 1.9902 C 0 0 1 0 0 0 0 0 0 0 0 0
12
- -5.3282 -0.8630 2.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -4.1789 -0.6257 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -4.6348 -0.0376 -0.0953 C 0 0 2 0 0 0 0 0 0 0 0 0
15
- -6.0304 -0.5383 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -7.0791 -0.1246 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -1.8325 1.7230 -0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -0.7018 2.1815 -1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -1.0240 1.8196 -3.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.0435 -0.1905 0.7076 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- 1.1972 -1.1357 0.9014 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- 4.6652 0.3178 -2.1078 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- 6.4930 1.1759 -3.3333 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- 7.9357 1.9735 -1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1.3488 -1.6802 2.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 2.3157 -2.8899 2.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 3.7934 -2.6153 2.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 4.4473 -1.6265 3.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 3.9316 -1.7478 4.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 3.3568 -3.1253 4.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.1947 -3.4811 3.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -7.1333 0.2759 4.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 0.1643 2.0022 -4.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- -0.0874 4.1504 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -7.6131 -0.0175 3.0570 C 0 0 1 0 0 0 0 0 0 0 0 0
36
- -2.0313 0.2621 -0.8393 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.4189 -0.4346 0.5047 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- -3.3284 -1.8191 -1.5584 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -3.8725 0.4203 -2.5688 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- -0.8722 -0.1269 1.8755 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 2.2225 -0.7335 -1.7627 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- 4.0749 0.2304 -0.8098 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 5.3431 1.9434 -3.7074 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 7.6204 2.0177 -3.0908 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- -8.6317 0.9306 2.7382 O 0 0 0 0 0 0 0 0 0 0 0 0
46
- -3.4709 -0.3830 -1.4312 S 0 0 0 0 0 6 0 0 0 0 0 0
47
- -1.3082 4.2631 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 0.3983 3.9854 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -0.2891 -0.7650 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -1.3051 -1.6397 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 3.3597 1.4023 -3.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 4.0303 2.4059 -2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 6.6819 -0.4987 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 6.0163 2.2302 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 6.9629 0.9336 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -6.1134 1.1273 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -4.9286 -0.7635 3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -5.6823 -1.8979 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -3.4584 0.0652 1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -3.6417 -1.5718 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -4.6713 1.0581 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -6.0107 -1.6323 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -6.3384 -0.1625 -1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -7.5656 0.8021 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -7.8629 -0.8926 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -2.7616 2.2389 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -1.6371 2.0271 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- 0.2308 1.6664 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -1.8646 2.4196 -3.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -1.3160 0.7652 -3.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- 0.3122 0.8321 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 1.0910 -1.9927 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 4.4429 -0.5735 -2.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 6.7275 0.4838 -4.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 8.8020 1.3169 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 8.2080 2.9707 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 1.6318 -0.8677 3.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 0.3601 -2.0283 2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 1.9667 -3.6635 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 3.9443 -2.2959 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 4.3370 -3.5668 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 4.2978 -0.5968 2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 5.5343 -1.7846 3.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 3.1586 -0.9950 4.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 4.7442 -1.5253 5.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 4.1521 -3.8753 4.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 3.0203 -3.1847 5.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 2.1458 -4.5783 3.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 1.2492 -3.1721 4.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- -6.6083 1.2364 4.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
91
- -7.9839 0.3433 5.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
92
- -6.4678 -0.5078 4.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
93
- -0.0700 1.6109 -5.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
94
- 0.4326 3.0583 -4.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
95
- 1.0341 1.4524 -3.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
96
- -0.9520 4.0978 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
97
- 0.7176 3.5403 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
98
- 0.2448 5.1966 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
99
- -8.0653 -1.0172 3.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
100
- 3.0001 0.0208 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
101
- -0.3779 0.3369 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
102
- -9.3690 0.7968 3.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
103
  14 1 1 0
104
  1 30 1 0
105
  2 16 1 0
@@ -159,7 +159,7 @@
159
  8 54 1 0
160
  9 55 1 0
161
  9 56 1 0
162
- 10 57 1 1
163
  11 58 1 0
164
  11 59 1 0
165
  12 60 1 0
@@ -169,7 +169,7 @@
169
  14 64 1 0
170
  15 65 1 0
171
  15 66 1 0
172
- 16 67 1 6
173
  17 68 1 6
174
  18 69 1 6
175
  19 70 1 6
@@ -197,7 +197,7 @@
197
  30 92 1 0
198
  30 93 1 0
199
  30 94 1 0
200
- 31 95 1 1
201
  33 96 1 0
202
  36 97 1 0
203
  41 98 1 0
 
2
  RDKit 3D
3
 
4
  98101 0 0 0 0 0 0 0 0999 V2000
5
+ -1.6296 -4.7936 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -1.1013 -1.4666 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 2.4550 1.1992 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 3.0952 2.6024 3.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 4.9126 3.1304 1.8362 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ 5.9733 2.1051 2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -4.6901 2.7774 -1.3033 C 0 0 1 0 0 0 0 0 0 0 0 0
12
+ -3.2831 2.9805 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -2.6261 1.6489 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -3.6244 0.5725 0.1170 C 0 0 2 0 0 0 0 0 0 0 0 0
15
+ -4.8588 1.2266 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -5.6020 2.1290 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -3.1954 -2.7918 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -3.0407 -4.2453 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -3.4594 -4.3355 1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.1936 -1.0272 0.0297 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ 1.3429 -0.6619 -0.9586 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ 3.4852 2.6476 1.7739 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ 4.9124 4.0435 3.0459 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ 6.9578 2.9481 2.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.8343 -1.8480 -1.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 2.9216 -1.5694 -2.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 2.5230 -0.4897 -3.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 3.7146 0.0796 -4.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 4.8682 -0.9091 -4.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 5.3890 -1.3166 -3.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 4.3166 -1.2806 -2.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -6.6265 3.9274 -2.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -3.9395 -5.7093 2.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.4160 -6.2705 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -5.2603 4.0974 -1.8632 C 0 0 1 0 0 0 0 0 0 0 0 0
36
+ -2.2160 -1.8328 0.2689 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.4447 -0.1038 -0.1834 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -3.9557 -1.2511 2.0282 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -1.8018 0.0027 2.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 0.6299 -2.0702 0.9157 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 1.7215 2.0687 -0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 3.3945 1.3577 1.1685 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 3.8507 3.6218 3.9110 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 6.1845 3.9126 3.6846 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -5.3641 5.0597 -0.8187 O 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -2.8866 -0.6246 1.2816 S 0 0 0 0 0 6 0 0 0 0 0 0
47
+ -0.8728 -4.2307 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -1.4225 -4.6364 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -1.4496 -0.7157 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -0.8765 -2.3625 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 3.3212 1.6368 3.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 2.0281 2.7967 3.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 5.2130 3.6589 0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 5.5747 1.3154 2.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 6.4236 1.6284 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -4.6043 2.0769 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -3.3336 3.6243 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -2.6403 3.5002 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -2.0756 1.2800 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -1.8682 1.8598 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -3.9636 -0.0165 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -4.5480 1.8183 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -5.5604 0.4748 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -6.1491 2.8871 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -6.3634 1.5309 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -3.0721 -2.7888 -1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -4.2257 -2.4559 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -3.7555 -4.8474 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ -2.6490 -3.9867 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -4.3131 -3.6702 1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 0.0152 -0.1409 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 0.9530 0.1258 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 2.8800 3.4104 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 4.7433 5.0929 2.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 7.5612 2.3610 3.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 7.6325 3.4894 2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 2.1996 -2.6477 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 0.9751 -2.2688 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 3.0128 -2.5148 -3.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 2.0136 0.3539 -3.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 1.8007 -0.9288 -4.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 3.3877 0.3811 -5.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 4.0665 0.9906 -4.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 5.6881 -0.4785 -5.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 4.5340 -1.7996 -5.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 6.2114 -0.6541 -3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 5.8142 -2.3253 -3.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 4.3380 -0.2856 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 4.5794 -2.0032 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -6.5961 3.1765 -3.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -7.3907 3.6435 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -6.9563 4.8790 -2.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
93
+ -4.6597 -6.1365 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
94
+ -4.4419 -5.6188 3.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
95
+ -3.1157 -6.4121 2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -1.2653 -6.4498 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
97
+ -0.5091 -6.6210 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
98
+ -2.2544 -6.8756 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
99
+ -4.5619 4.4965 -2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 2.9206 -0.7267 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
101
+ -0.1249 -2.2175 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -5.6573 5.8992 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
103
  14 1 1 0
104
  1 30 1 0
105
  2 16 1 0
 
159
  8 54 1 0
160
  9 55 1 0
161
  9 56 1 0
162
+ 10 57 1 6
163
  11 58 1 0
164
  11 59 1 0
165
  12 60 1 0
 
169
  14 64 1 0
170
  15 65 1 0
171
  15 66 1 0
172
+ 16 67 1 1
173
  17 68 1 6
174
  18 69 1 6
175
  19 70 1 6
 
197
  30 92 1 0
198
  30 93 1 0
199
  30 94 1 0
200
+ 31 95 1 6
201
  33 96 1 0
202
  36 97 1 0
203
  41 98 1 0
6oxw/6oxw_input_conf_9.sdf CHANGED
@@ -2,104 +2,104 @@
2
  RDKit 3D
3
 
4
  98101 0 0 0 0 0 0 0 0999 V2000
5
- -2.9962 -0.1266 -4.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -0.1095 -0.3313 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 3.5647 -0.3130 -0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 4.6614 1.8728 -2.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 6.1451 2.2764 -0.7337 C 0 0 1 0 0 0 0 0 0 0 0 0
10
- 5.4616 3.3711 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -5.4301 1.7036 2.2133 C 0 0 1 0 0 0 0 0 0 0 0 0
12
- -4.4624 0.8893 3.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -3.8007 -0.2504 2.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -2.9412 0.2720 1.1665 C 0 0 2 0 0 0 0 0 0 0 0 0
15
- -3.5319 1.5321 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -5.0431 1.6294 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -1.7215 -0.7043 -2.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -2.6116 0.3609 -3.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -1.8607 1.7154 -3.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.6523 -1.6737 -0.7709 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- 1.8179 -1.8093 0.2610 C 0 0 2 0 0 0 0 0 0 0 0 0
22
- 5.2589 1.1916 -1.2961 C 0 0 1 0 0 0 0 0 0 0 0 0
23
- 6.6171 3.0101 -1.9720 C 0 0 1 0 0 0 0 0 0 0 0 0
24
- 6.3035 4.5770 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1.2774 -2.1010 1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 2.3652 -2.5131 2.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 1.7992 -2.4320 4.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 2.7692 -3.0313 5.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 3.0940 -4.4956 4.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 2.6678 -4.9474 3.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.9720 -3.8984 2.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -7.4475 1.5622 3.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -2.6604 2.8699 -3.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- -4.4345 0.2113 -5.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -6.9152 1.3134 2.4052 C 0 0 1 0 0 0 0 0 0 0 0 0
36
- -1.5382 -0.3965 -1.0937 N 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.6883 -0.6290 0.2890 N 0 0 0 0 0 0 0 0 0 0 0 0
38
- -2.0057 -2.1460 0.6963 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -3.9062 -1.3012 -0.7265 O 0 0 0 0 0 0 0 0 0 0 0 0
40
- 1.1374 -1.8347 -2.1165 O 0 0 0 0 0 0 0 0 0 0 0 0
41
- 3.6574 -0.9093 -1.7607 O 0 0 0 0 0 0 0 0 0 0 0 0
42
- 4.2920 0.7668 -0.3335 O 0 0 0 0 0 0 0 0 0 0 0 0
43
- 5.6317 2.8178 -2.9903 O 0 0 0 0 0 0 0 0 0 0 0 0
44
- 6.7414 4.3912 -1.6345 O 0 0 0 0 0 0 0 0 0 0 0 0
45
- -7.7259 2.0706 1.5035 O 0 0 0 0 0 0 0 0 0 0 0 0
46
- -2.6669 -1.0719 -0.0165 S 0 0 0 0 0 6 0 0 0 0 0 0
47
- -2.8982 -1.2163 -4.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -2.3126 0.2896 -5.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 0.3870 0.4392 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -0.0995 0.0373 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 3.7346 2.4092 -2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 4.4379 1.1624 -3.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 6.9821 1.8776 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 5.4340 3.1714 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 4.4307 3.5330 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -5.3312 2.7568 2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -4.9575 0.4866 3.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -3.6773 1.5601 3.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -4.5763 -0.9370 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -3.1692 -0.8355 3.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -1.9478 0.5165 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -3.0688 2.4132 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -3.2969 1.5925 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -5.4185 2.5206 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -5.5248 0.7665 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -2.1507 -1.7082 -2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -0.7621 -0.7298 -3.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -3.5263 0.4885 -2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -0.9278 1.6096 -3.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -1.5707 1.9965 -2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -0.0245 -2.5192 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 2.4491 -2.6418 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 5.8927 0.3478 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 7.5768 2.6384 -2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 5.7500 5.5167 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 7.1914 4.6365 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 0.5300 -2.9023 1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 0.7600 -1.2113 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 3.1815 -1.7820 2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 1.6053 -1.3842 4.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 0.8343 -2.9505 4.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 3.6993 -2.4491 5.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 2.3612 -2.9381 6.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 2.6044 -5.1349 5.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 4.1727 -4.6522 4.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 3.1696 -5.8892 3.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 1.5919 -5.1629 3.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 2.6291 -4.2787 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
89
- 4.0611 -3.7918 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
90
- -6.9875 0.9029 4.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
91
- -7.2798 2.6020 4.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
92
- -8.5319 1.3979 3.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
93
- -3.6246 2.9776 -3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
94
- -2.8351 2.7361 -4.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
95
- -2.1096 3.8078 -3.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
96
- -5.1352 -0.3000 -4.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
97
- -4.6439 -0.1187 -6.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
98
- -4.6360 1.2817 -4.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
99
- -7.0566 0.2565 2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
100
- 2.7526 -0.0595 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
101
- 2.0824 -1.5776 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
102
- -7.6319 3.0124 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
103
  14 1 1 0
104
  1 30 1 0
105
  2 16 1 0
@@ -151,7 +151,7 @@
151
  2 46 1 0
152
  4 47 1 0
153
  4 48 1 0
154
- 5 49 1 1
155
  6 50 1 0
156
  6 51 1 0
157
  7 52 1 1
@@ -159,7 +159,7 @@
159
  8 54 1 0
160
  9 55 1 0
161
  9 56 1 0
162
- 10 57 1 1
163
  11 58 1 0
164
  11 59 1 0
165
  12 60 1 0
@@ -197,7 +197,7 @@
197
  30 92 1 0
198
  30 93 1 0
199
  30 94 1 0
200
- 31 95 1 6
201
  33 96 1 0
202
  36 97 1 0
203
  41 98 1 0
 
2
  RDKit 3D
3
 
4
  98101 0 0 0 0 0 0 0 0999 V2000
5
+ -1.2882 4.6557 1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -0.4246 0.4037 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 2.6002 -0.1785 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 3.5123 2.5760 -2.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 5.6212 1.5229 -2.6104 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ 6.2928 1.8558 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -6.4910 -1.2738 -0.4012 C 0 0 2 0 0 0 0 0 0 0 0 0
12
+ -5.7082 -1.1442 -1.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -4.7687 0.0548 -1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -3.6732 -0.1151 -0.6603 C 0 0 2 0 0 0 0 0 0 0 0 0
15
+ -4.1923 -0.8028 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -5.7046 -0.6661 0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.0996 2.1228 1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -0.5064 3.3886 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 1.0106 3.4874 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.1901 -0.7062 0.7616 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ 1.1831 -1.6137 -0.0066 C 0 0 2 0 0 0 0 0 0 0 0 0
22
+ 4.1488 1.1956 -2.5637 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ 5.6533 2.8482 -3.3390 C 0 0 1 0 0 0 0 0 0 0 0 0
24
+ 7.3248 2.8721 -1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.4972 -2.9754 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 2.2807 -2.9692 2.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 1.4238 -2.5459 3.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 1.9039 -3.1141 4.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 3.4022 -3.3677 4.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 3.8000 -4.3801 3.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.8867 -4.3610 2.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -7.8752 -2.9100 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 1.6900 4.6471 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.1294 5.0686 2.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -6.9356 -2.7389 -0.1645 C 0 0 1 0 0 0 0 0 0 0 0 0
36
+ -1.5500 1.0730 0.6311 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 2.4270 -0.9243 -0.3400 N 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -3.8268 2.2351 0.5407 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -2.4283 2.0632 -1.5489 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -0.8928 -1.4884 1.2865 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 1.7558 0.0111 -2.3209 O 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 3.8471 0.3467 -1.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 4.4076 3.5077 -3.0839 O 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 6.7506 3.5988 -2.8162 O 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -7.6521 -3.2148 -1.3068 O 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -2.9189 1.4964 -0.3115 S 0 0 0 0 0 6 0 0 0 0 0 0
47
+ -2.3539 4.5041 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -0.9848 5.4963 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -0.8190 -0.0564 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 0.3244 1.1370 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 2.5421 2.6182 -2.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 3.3576 2.8812 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 6.2067 0.7539 -3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 5.5929 2.3205 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 6.7360 0.9855 -0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -7.4062 -0.6758 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -5.1176 -2.0505 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -6.4147 -1.0536 -2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -4.3023 0.1659 -2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ -5.3482 0.9711 -1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ -2.8776 -0.7325 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ -3.6979 -0.4187 1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ -3.9455 -1.8707 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ -6.0033 -1.1020 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ -5.9526 0.4011 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -1.9593 2.3669 2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -0.3734 1.6648 2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -0.6160 3.3122 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 1.1981 3.5656 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ 1.4998 2.5617 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 0.7007 -0.2414 1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ 0.6996 -1.8738 -0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 3.8673 0.7131 -3.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ 5.7671 2.7361 -4.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ 8.2350 2.3829 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 7.5983 3.5640 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 2.0896 -3.5464 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ 0.5676 -3.5447 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ 3.1199 -2.2686 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ 0.3795 -2.8482 3.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 1.4293 -1.4530 3.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
82
+ 1.6314 -2.4273 5.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
83
+ 1.3793 -4.0563 4.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
84
+ 3.7258 -3.7241 5.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
85
+ 3.9294 -2.4219 4.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
86
+ 3.7952 -5.3914 3.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
87
+ 4.8356 -4.1822 3.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
88
+ 3.4620 -4.7018 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
89
+ 2.0762 -5.0885 2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
90
+ -7.3770 -2.7240 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
91
+ -8.2750 -3.9307 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
92
+ -8.7377 -2.2388 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
93
+ 1.3532 5.6140 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
94
+ 1.4899 4.6155 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
95
+ 2.7737 4.5947 0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
96
+ -0.1063 5.3862 3.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
97
+ -1.3892 4.2570 3.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
98
+ -1.7861 5.9168 3.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
99
+ -6.0631 -3.3881 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 3.2017 -0.9169 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
101
+ -1.5145 -0.8302 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
102
+ -7.0148 -3.3558 -2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
103
  14 1 1 0
104
  1 30 1 0
105
  2 16 1 0
 
151
  2 46 1 0
152
  4 47 1 0
153
  4 48 1 0
154
+ 5 49 1 6
155
  6 50 1 0
156
  6 51 1 0
157
  7 52 1 1
 
159
  8 54 1 0
160
  9 55 1 0
161
  9 56 1 0
162
+ 10 57 1 6
163
  11 58 1 0
164
  11 59 1 0
165
  12 60 1 0
 
197
  30 92 1 0
198
  30 93 1 0
199
  30 94 1 0
200
+ 31 95 1 1
201
  33 96 1 0
202
  36 97 1 0
203
  41 98 1 0