Hugging Face's logo

Datasets:
THU-ATOM
/
PDBbind_test

Dataset card Files
xet
Community
linbc20 commited on
Commit
cc37699
·
verified ·
1 Parent(s): 04e82a3

Add batch 2

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. 6a6k/6a6k_input_conf_0.sdf +155 -0
  2. 6a6k/6a6k_input_conf_1.sdf +155 -0
  3. 6a6k/6a6k_input_conf_2.sdf +155 -0
  4. 6a6k/6a6k_input_conf_3.sdf +155 -0
  5. 6a6k/6a6k_input_conf_4.sdf +155 -0
  6. 6a6k/6a6k_input_conf_5.sdf +155 -0
  7. 6a6k/6a6k_input_conf_6.sdf +155 -0
  8. 6a6k/6a6k_input_conf_7.sdf +155 -0
  9. 6a6k/6a6k_input_conf_8.sdf +155 -0
  10. 6a6k/6a6k_input_conf_9.sdf +155 -0
  11. 6a73/6a73_input_conf_0.sdf +95 -0
  12. 6a73/6a73_input_conf_1.sdf +95 -0
  13. 6a73/6a73_input_conf_2.sdf +95 -0
  14. 6a73/6a73_input_conf_3.sdf +95 -0
  15. 6a73/6a73_input_conf_4.sdf +95 -0
  16. 6a73/6a73_input_conf_5.sdf +95 -0
  17. 6a73/6a73_input_conf_6.sdf +95 -0
  18. 6a73/6a73_input_conf_7.sdf +95 -0
  19. 6a73/6a73_input_conf_8.sdf +95 -0
  20. 6a73/6a73_input_conf_9.sdf +95 -0
  21. 6a87/6a87_input_conf_0.sdf +116 -0
  22. 6a87/6a87_input_conf_1.sdf +116 -0
  23. 6a87/6a87_input_conf_2.sdf +116 -0
  24. 6a87/6a87_input_conf_3.sdf +116 -0
  25. 6a87/6a87_input_conf_4.sdf +116 -0
  26. 6a87/6a87_input_conf_5.sdf +116 -0
  27. 6a87/6a87_input_conf_6.sdf +116 -0
  28. 6a87/6a87_input_conf_7.sdf +116 -0
  29. 6a87/6a87_input_conf_8.sdf +116 -0
  30. 6a87/6a87_input_conf_9.sdf +116 -0
  31. 6agt/6agt_input_conf_0.sdf +91 -0
  32. 6agt/6agt_input_conf_1.sdf +91 -0
  33. 6agt/6agt_input_conf_2.sdf +91 -0
  34. 6agt/6agt_input_conf_3.sdf +91 -0
  35. 6agt/6agt_input_conf_4.sdf +91 -0
  36. 6agt/6agt_input_conf_5.sdf +91 -0
  37. 6agt/6agt_input_conf_6.sdf +91 -0
  38. 6agt/6agt_input_conf_7.sdf +91 -0
  39. 6agt/6agt_input_conf_8.sdf +91 -0
  40. 6agt/6agt_input_conf_9.sdf +91 -0
  41. 6ahs/6ahs_input_conf_0.sdf +100 -0
  42. 6ahs/6ahs_input_conf_1.sdf +100 -0
  43. 6ahs/6ahs_input_conf_2.sdf +100 -0
  44. 6ahs/6ahs_input_conf_3.sdf +100 -0
  45. 6ahs/6ahs_input_conf_4.sdf +100 -0
  46. 6ahs/6ahs_input_conf_5.sdf +100 -0
  47. 6ahs/6ahs_input_conf_6.sdf +100 -0
  48. 6ahs/6ahs_input_conf_7.sdf +100 -0
  49. 6ahs/6ahs_input_conf_8.sdf +100 -0
  50. 6ahs/6ahs_input_conf_9.sdf +100 -0
6a6k/6a6k_input_conf_0.sdf ADDED
@@ -0,0 +1,155 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a6k_ligand
2
+ RDKit 3D
3
+
4
+ 71 74 0 0 0 0 0 0 0 0999 V2000
5
+ -0.7994 0.4014 -1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -1.2512 0.3126 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -0.3174 0.1119 1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -3.2945 1.8097 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -3.3972 2.4668 1.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.7235 2.4603 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.4673 -0.6419 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -4.9353 -0.6073 1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -5.9549 -0.3526 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -5.8556 -1.3173 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -2.8949 -2.0139 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -2.6921 -2.6890 2.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.1631 -3.9812 2.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.8311 -4.6096 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.5538 -2.6541 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 7.7401 1.4378 -2.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 7.1546 0.1201 -1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 8.1123 -0.4838 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 5.1465 -0.9311 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.7812 -0.6461 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 3.4116 1.2660 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 4.7814 1.0247 -1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 1.5200 0.1002 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 0.5657 0.2923 -1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 1.0481 -0.0003 0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.6977 0.4521 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -3.9369 3.7489 1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.3688 4.3916 0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -4.2625 3.7465 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -2.0253 -3.9467 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 5.7797 0.3596 -0.9417 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ 2.8801 0.0066 -0.6847 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -4.0594 4.4199 3.1153 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -6.9472 -1.1120 -1.9302 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -1.5047 0.5432 -1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -0.6484 0.0371 2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -3.0552 1.9714 2.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -3.6484 1.9669 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -5.2109 -1.5506 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -5.0752 0.1498 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -6.9637 -0.4170 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -5.8763 0.6744 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -4.9336 -1.1638 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -5.8916 -2.3570 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -2.9485 -2.2129 2.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -2.0176 -4.4995 2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -1.4278 -5.6192 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -2.7011 -2.1542 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 7.7287 2.2107 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 8.7785 1.3010 -2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 7.1955 1.8116 -2.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 7.0066 -0.5764 -2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 9.1344 -0.5157 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 8.1278 0.0994 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 7.8456 -1.5168 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 5.8240 -1.3357 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 5.0523 -1.6284 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 3.9351 -0.0078 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 3.3618 -1.6031 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 3.5199 2.0086 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 2.7462 1.6934 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 4.6930 0.3621 -2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 5.1990 1.9885 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 0.8739 0.3347 -2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 1.7208 -0.1503 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -4.7890 5.3921 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -4.6006 4.2460 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -1.7726 -4.4387 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 5.9014 1.0029 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -3.7888 3.8347 3.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -6.9862 -0.1637 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 1 2 2 0
77
+ 24 1 1 0
78
+ 3 2 1 0
79
+ 2 26 1 0
80
+ 25 3 2 0
81
+ 4 5 2 0
82
+ 4 6 1 0
83
+ 26 4 1 0
84
+ 5 27 1 0
85
+ 6 29 2 0
86
+ 7 8 1 0
87
+ 7 11 1 0
88
+ 26 7 2 0
89
+ 8 9 1 0
90
+ 9 10 1 0
91
+ 10 34 1 0
92
+ 11 12 2 0
93
+ 11 15 1 0
94
+ 12 13 1 0
95
+ 13 14 2 0
96
+ 30 14 1 0
97
+ 15 30 2 0
98
+ 17 16 1 0
99
+ 17 18 1 0
100
+ 31 17 1 0
101
+ 20 19 1 0
102
+ 19 31 1 0
103
+ 32 20 1 0
104
+ 21 22 1 0
105
+ 32 21 1 0
106
+ 22 31 1 0
107
+ 23 24 2 0
108
+ 23 25 1 0
109
+ 23 32 1 0
110
+ 27 28 2 0
111
+ 27 33 1 0
112
+ 28 29 1 0
113
+ 1 35 1 0
114
+ 3 36 1 0
115
+ 5 37 1 0
116
+ 6 38 1 0
117
+ 8 39 1 0
118
+ 8 40 1 0
119
+ 9 41 1 0
120
+ 9 42 1 0
121
+ 10 43 1 0
122
+ 10 44 1 0
123
+ 12 45 1 0
124
+ 13 46 1 0
125
+ 14 47 1 0
126
+ 15 48 1 0
127
+ 16 49 1 0
128
+ 16 50 1 0
129
+ 16 51 1 0
130
+ 17 52 1 0
131
+ 18 53 1 0
132
+ 18 54 1 0
133
+ 18 55 1 0
134
+ 19 56 1 0
135
+ 19 57 1 0
136
+ 20 58 1 0
137
+ 20 59 1 0
138
+ 21 60 1 0
139
+ 21 61 1 0
140
+ 22 62 1 0
141
+ 22 63 1 0
142
+ 24 64 1 0
143
+ 25 65 1 0
144
+ 28 66 1 0
145
+ 29 67 1 0
146
+ 30 68 1 0
147
+ 31 69 1 0
148
+ 33 70 1 0
149
+ 34 71 1 0
150
+ M CHG 1 31 1
151
+ M END
152
+ > <_TriposChargeType> (1)
153
+ GAST_HUCK
154
+
155
+ $$$$
6a6k/6a6k_input_conf_1.sdf ADDED
@@ -0,0 +1,155 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a6k_ligand
2
+ RDKit 3D
3
+
4
+ 71 74 0 0 0 0 0 0 0 0999 V2000
5
+ -0.5721 0.4307 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -1.2167 0.4724 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -0.4425 0.4558 1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -3.3199 1.8680 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -3.5268 2.8407 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.6955 2.1389 1.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.4918 -0.4964 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -5.0193 -0.4704 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -5.7121 -1.4314 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -5.4277 -1.1178 2.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -2.9173 -1.8125 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -3.0274 -2.2737 -1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.5067 -3.5184 -2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.8734 -4.3130 -1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.2771 -2.6194 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 7.9377 -0.4654 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 6.9406 0.5143 -1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 6.9246 0.4405 -2.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 5.2945 0.8991 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.8346 0.6380 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 3.4388 -1.0595 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 4.9824 -1.1274 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 1.6154 0.3130 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 0.8223 0.3494 -1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 0.9547 0.3769 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.6984 0.5703 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -4.1138 4.0554 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.4972 4.3245 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -4.2851 3.3620 2.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.7576 -3.8640 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 5.5472 0.2877 -0.7321 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ 3.0150 0.2283 -0.0622 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -4.3009 4.9678 -0.9830 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -6.1360 -2.0224 3.2304 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -1.1523 0.4643 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -0.9216 0.4988 2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -3.2398 2.6549 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -3.5363 1.3990 2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -5.4162 0.5340 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -5.3466 -0.7169 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -6.7961 -1.3836 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -5.4384 -2.4714 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -5.7579 -0.1055 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -4.3637 -1.2024 2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -3.5197 -1.6661 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -2.6038 -3.8705 -3.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -1.4785 -5.2864 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -2.1870 -2.2854 1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 7.9392 -0.4142 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 8.9523 -0.2303 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 7.7277 -1.4991 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 7.2134 1.5367 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 6.1867 1.1320 -3.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 6.6945 -0.5658 -3.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 7.9047 0.7179 -3.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 5.4761 1.9743 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 6.0109 0.4714 1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 3.8265 -0.1487 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 3.4533 1.5588 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 3.0791 -1.9166 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 3.0255 -1.1462 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 5.2762 -1.5870 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 5.4215 -1.6888 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 1.2822 0.3399 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 1.4982 0.3487 2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -4.9578 5.2698 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -4.5820 3.5625 3.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -1.2715 -4.4863 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 4.8894 0.8292 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -4.7629 5.7397 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -5.9022 -2.9256 2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 1 2 2 0
77
+ 24 1 1 0
78
+ 3 2 1 0
79
+ 2 26 1 0
80
+ 25 3 2 0
81
+ 4 5 2 0
82
+ 4 6 1 0
83
+ 26 4 1 0
84
+ 5 27 1 0
85
+ 6 29 2 0
86
+ 7 8 1 0
87
+ 7 11 1 0
88
+ 26 7 2 0
89
+ 8 9 1 0
90
+ 9 10 1 0
91
+ 10 34 1 0
92
+ 11 12 2 0
93
+ 11 15 1 0
94
+ 12 13 1 0
95
+ 13 14 2 0
96
+ 30 14 1 0
97
+ 15 30 2 0
98
+ 17 16 1 0
99
+ 17 18 1 0
100
+ 31 17 1 0
101
+ 20 19 1 0
102
+ 19 31 1 0
103
+ 32 20 1 0
104
+ 21 22 1 0
105
+ 32 21 1 0
106
+ 22 31 1 0
107
+ 23 24 2 0
108
+ 23 25 1 0
109
+ 23 32 1 0
110
+ 27 28 2 0
111
+ 27 33 1 0
112
+ 28 29 1 0
113
+ 1 35 1 0
114
+ 3 36 1 0
115
+ 5 37 1 0
116
+ 6 38 1 0
117
+ 8 39 1 0
118
+ 8 40 1 0
119
+ 9 41 1 0
120
+ 9 42 1 0
121
+ 10 43 1 0
122
+ 10 44 1 0
123
+ 12 45 1 0
124
+ 13 46 1 0
125
+ 14 47 1 0
126
+ 15 48 1 0
127
+ 16 49 1 0
128
+ 16 50 1 0
129
+ 16 51 1 0
130
+ 17 52 1 0
131
+ 18 53 1 0
132
+ 18 54 1 0
133
+ 18 55 1 0
134
+ 19 56 1 0
135
+ 19 57 1 0
136
+ 20 58 1 0
137
+ 20 59 1 0
138
+ 21 60 1 0
139
+ 21 61 1 0
140
+ 22 62 1 0
141
+ 22 63 1 0
142
+ 24 64 1 0
143
+ 25 65 1 0
144
+ 28 66 1 0
145
+ 29 67 1 0
146
+ 30 68 1 0
147
+ 31 69 1 0
148
+ 33 70 1 0
149
+ 34 71 1 0
150
+ M CHG 1 31 1
151
+ M END
152
+ > <_TriposChargeType> (1)
153
+ GAST_HUCK
154
+
155
+ $$$$
6a6k/6a6k_input_conf_2.sdf ADDED
@@ -0,0 +1,155 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a6k_ligand
2
+ RDKit 3D
3
+
4
+ 71 74 0 0 0 0 0 0 0 0999 V2000
5
+ -0.5626 0.1538 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -1.1796 0.5223 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -0.3780 0.8291 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -3.2641 1.9900 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -3.7160 2.4391 1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.3565 2.8397 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.4700 -0.4572 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -4.9992 -0.3980 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -5.6762 -0.6975 1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -5.8856 -2.1797 1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -2.9184 -1.8334 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -3.1409 -2.6038 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.6379 -3.9037 -1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.9077 -4.4466 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.1816 -2.3914 1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 8.0402 0.4219 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 6.9452 -0.3433 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 7.1715 -1.8511 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 5.0901 1.4053 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.5446 1.4447 -1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 3.8475 0.1113 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 5.2779 -0.3496 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 1.6486 0.3922 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 0.8319 0.0885 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 1.0176 0.7570 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.6605 0.6394 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -4.2642 3.7116 1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.3652 4.5548 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -3.9079 4.1165 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.6789 -3.6911 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 5.5751 -0.0064 -0.9114 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ 3.0476 0.3298 -0.2886 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -4.6869 4.1053 2.8915 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -6.7072 -2.7575 0.6858 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -1.1642 -0.0905 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -0.8371 1.1314 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -3.6455 1.8040 2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -3.0043 2.5089 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -5.3960 -1.0568 -0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -5.3258 0.5999 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -5.1156 -0.2434 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -6.6645 -0.2195 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -4.9421 -2.7265 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -6.3926 -2.2999 2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -3.7100 -2.1972 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -2.8232 -4.4933 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -1.5234 -5.4611 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -2.0066 -1.8182 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 9.0090 0.2407 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 8.1309 0.1080 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 7.8644 1.5021 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 6.9356 -0.0387 -2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 6.3506 -2.3909 -1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 7.2653 -2.2164 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 8.0973 -2.1132 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 5.5537 2.0824 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 5.4228 1.6635 -2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 3.1391 1.3458 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 3.2330 2.4200 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 3.4002 -0.6578 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 3.9136 1.0398 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 5.3558 -1.4376 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 6.0280 0.1308 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 1.2738 -0.2256 -2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 1.5860 1.0214 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -4.7896 5.5499 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -3.9801 4.7686 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -1.1165 -4.1156 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 4.8916 -0.5980 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -5.1169 4.9726 2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -6.7804 -3.7052 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 1 2 2 0
77
+ 24 1 1 0
78
+ 3 2 1 0
79
+ 2 26 1 0
80
+ 25 3 2 0
81
+ 4 5 2 0
82
+ 4 6 1 0
83
+ 26 4 1 0
84
+ 5 27 1 0
85
+ 6 29 2 0
86
+ 7 8 1 0
87
+ 7 11 1 0
88
+ 26 7 2 0
89
+ 8 9 1 0
90
+ 9 10 1 0
91
+ 10 34 1 0
92
+ 11 12 2 0
93
+ 11 15 1 0
94
+ 12 13 1 0
95
+ 13 14 2 0
96
+ 30 14 1 0
97
+ 15 30 2 0
98
+ 17 16 1 0
99
+ 17 18 1 0
100
+ 31 17 1 0
101
+ 20 19 1 0
102
+ 19 31 1 0
103
+ 32 20 1 0
104
+ 21 22 1 0
105
+ 32 21 1 0
106
+ 22 31 1 0
107
+ 23 24 2 0
108
+ 23 25 1 0
109
+ 23 32 1 0
110
+ 27 28 2 0
111
+ 27 33 1 0
112
+ 28 29 1 0
113
+ 1 35 1 0
114
+ 3 36 1 0
115
+ 5 37 1 0
116
+ 6 38 1 0
117
+ 8 39 1 0
118
+ 8 40 1 0
119
+ 9 41 1 0
120
+ 9 42 1 0
121
+ 10 43 1 0
122
+ 10 44 1 0
123
+ 12 45 1 0
124
+ 13 46 1 0
125
+ 14 47 1 0
126
+ 15 48 1 0
127
+ 16 49 1 0
128
+ 16 50 1 0
129
+ 16 51 1 0
130
+ 17 52 1 0
131
+ 18 53 1 0
132
+ 18 54 1 0
133
+ 18 55 1 0
134
+ 19 56 1 0
135
+ 19 57 1 0
136
+ 20 58 1 0
137
+ 20 59 1 0
138
+ 21 60 1 0
139
+ 21 61 1 0
140
+ 22 62 1 0
141
+ 22 63 1 0
142
+ 24 64 1 0
143
+ 25 65 1 0
144
+ 28 66 1 0
145
+ 29 67 1 0
146
+ 30 68 1 0
147
+ 31 69 1 0
148
+ 33 70 1 0
149
+ 34 71 1 0
150
+ M CHG 1 31 1
151
+ M END
152
+ > <_TriposChargeType> (1)
153
+ GAST_HUCK
154
+
155
+ $$$$
6a6k/6a6k_input_conf_3.sdf ADDED
@@ -0,0 +1,155 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a6k_ligand
2
+ RDKit 3D
3
+
4
+ 71 74 0 0 0 0 0 0 0 0999 V2000
5
+ -0.2621 0.2144 1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -1.2164 0.4919 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -0.7808 0.7845 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -3.3660 1.8084 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -3.4069 2.4549 2.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.9529 2.4205 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.3585 -0.6532 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -4.8353 -0.7505 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -5.7236 -1.4187 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -5.8046 -0.6335 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -2.6949 -1.9788 0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -2.4124 -2.7121 1.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.8021 -3.9650 1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.4719 -4.4954 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.3587 -2.5204 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 6.7332 -2.1054 -1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 6.8017 -0.7950 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 7.8578 0.1492 -1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 4.9092 0.4520 -2.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.3715 0.6197 -2.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 3.7731 1.3708 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 5.2248 0.8275 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 1.5648 0.5467 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 1.1026 0.2306 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 0.5869 0.8031 -1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.6682 0.5048 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -4.0379 3.6907 2.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.6219 4.2970 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -4.5811 3.6608 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.7498 -3.7742 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 5.4393 -0.1487 -0.8342 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ 2.9414 0.5460 -0.6012 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -4.0986 4.3546 3.3022 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -6.6091 -1.3354 -2.1096 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.5732 -0.0302 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -1.5024 0.9996 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.9428 1.9895 2.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -3.9227 1.9371 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -5.2633 0.2311 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -4.9254 -1.3182 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -6.7366 -1.5286 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -5.3889 -2.4427 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -4.8175 -0.5034 -1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -6.2453 0.3558 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -2.6677 -2.3126 2.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.5934 -4.5310 2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -1.0076 -5.4762 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -2.5815 -1.9746 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 6.5480 -1.9425 -2.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 5.9420 -2.7564 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 7.6811 -2.6483 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 7.0453 -1.0350 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 8.8472 -0.3193 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 7.9087 1.0838 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 7.6686 0.3960 -2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 5.1633 -0.2097 -2.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 5.4067 1.4184 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 2.9015 -0.1949 -2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 3.0839 1.5729 -2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 3.7757 2.4094 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 3.4075 1.3983 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 5.4077 0.2587 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 5.9543 1.6377 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 1.7978 -0.0404 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 0.8484 1.0445 -2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -5.1079 5.2635 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -5.0353 4.1329 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -1.5051 -4.1922 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 4.7409 -0.8818 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -3.7865 3.7648 4.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -7.4953 -1.4376 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 1 2 2 0
77
+ 24 1 1 0
78
+ 3 2 1 0
79
+ 2 26 1 0
80
+ 25 3 2 0
81
+ 4 5 2 0
82
+ 4 6 1 0
83
+ 26 4 1 0
84
+ 5 27 1 0
85
+ 6 29 2 0
86
+ 7 8 1 0
87
+ 7 11 1 0
88
+ 26 7 2 0
89
+ 8 9 1 0
90
+ 9 10 1 0
91
+ 10 34 1 0
92
+ 11 12 2 0
93
+ 11 15 1 0
94
+ 12 13 1 0
95
+ 13 14 2 0
96
+ 30 14 1 0
97
+ 15 30 2 0
98
+ 17 16 1 0
99
+ 17 18 1 0
100
+ 31 17 1 0
101
+ 20 19 1 0
102
+ 19 31 1 0
103
+ 32 20 1 0
104
+ 21 22 1 0
105
+ 32 21 1 0
106
+ 22 31 1 0
107
+ 23 24 2 0
108
+ 23 25 1 0
109
+ 23 32 1 0
110
+ 27 28 2 0
111
+ 27 33 1 0
112
+ 28 29 1 0
113
+ 1 35 1 0
114
+ 3 36 1 0
115
+ 5 37 1 0
116
+ 6 38 1 0
117
+ 8 39 1 0
118
+ 8 40 1 0
119
+ 9 41 1 0
120
+ 9 42 1 0
121
+ 10 43 1 0
122
+ 10 44 1 0
123
+ 12 45 1 0
124
+ 13 46 1 0
125
+ 14 47 1 0
126
+ 15 48 1 0
127
+ 16 49 1 0
128
+ 16 50 1 0
129
+ 16 51 1 0
130
+ 17 52 1 0
131
+ 18 53 1 0
132
+ 18 54 1 0
133
+ 18 55 1 0
134
+ 19 56 1 0
135
+ 19 57 1 0
136
+ 20 58 1 0
137
+ 20 59 1 0
138
+ 21 60 1 0
139
+ 21 61 1 0
140
+ 22 62 1 0
141
+ 22 63 1 0
142
+ 24 64 1 0
143
+ 25 65 1 0
144
+ 28 66 1 0
145
+ 29 67 1 0
146
+ 30 68 1 0
147
+ 31 69 1 0
148
+ 33 70 1 0
149
+ 34 71 1 0
150
+ M CHG 1 31 1
151
+ M END
152
+ > <_TriposChargeType> (1)
153
+ GAST_HUCK
154
+
155
+ $$$$
6a6k/6a6k_input_conf_4.sdf ADDED
@@ -0,0 +1,155 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a6k_ligand
2
+ RDKit 3D
3
+
4
+ 71 74 0 0 0 0 0 0 0 0999 V2000
5
+ -0.2300 -0.3083 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -1.1122 0.2345 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -0.5995 0.7027 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -3.1688 1.6587 0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -3.8066 2.3843 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.1119 2.1921 2.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.3604 -0.7717 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -4.8415 -0.7719 1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -5.7446 -0.7796 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -7.2122 -0.5839 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -2.8351 -2.1227 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -2.6602 -3.0699 1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.1716 -4.3435 1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.8548 -4.6806 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.5152 -2.4712 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 8.3548 0.2738 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 7.2757 0.3210 -1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 7.1695 1.7070 -2.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 5.3251 0.7503 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.9720 0.1852 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 3.5641 0.1431 -1.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 4.9292 -0.5510 -1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 1.6788 0.0683 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 1.1388 -0.3934 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 0.7726 0.6138 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.5649 0.3343 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -4.3877 3.6148 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.3418 4.1431 1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -3.6971 3.4299 2.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -2.0255 -3.7449 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 5.9414 -0.1424 -0.8683 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ 3.0449 -0.0388 -0.4391 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -5.0120 4.2752 -0.7764 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -7.4212 0.6838 0.7876 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.6046 -0.6847 2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -1.2638 1.1382 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -3.8611 1.9922 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -2.6237 1.6401 3.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -5.0843 0.0877 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -5.0788 -1.6444 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -5.4405 0.0208 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -5.6320 -1.7289 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -7.8377 -0.6366 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -7.5512 -1.3580 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -2.9041 -2.8210 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -2.0435 -5.0743 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -1.4839 -5.6761 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -2.6523 -1.7531 -1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 8.1780 1.0103 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 8.4139 -0.7203 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 9.3375 0.5008 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 7.5390 -0.4145 -2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 7.0319 2.4928 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 6.3463 1.7675 -2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 8.0943 1.9376 -2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 5.1973 1.7501 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 6.0281 0.7912 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 3.5544 0.8936 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 4.1413 -0.7697 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 3.6572 1.2111 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 2.8919 -0.3052 -2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 4.8159 -1.6358 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 5.3606 -0.3409 -2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 1.7709 -0.8610 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 1.1056 1.0095 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -4.7972 5.1013 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -3.6575 3.8335 3.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -1.7841 -4.0091 -2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 6.1374 -1.0285 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -5.3961 5.0961 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -7.0340 1.3624 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 1 2 2 0
77
+ 24 1 1 0
78
+ 3 2 1 0
79
+ 2 26 1 0
80
+ 25 3 2 0
81
+ 4 5 2 0
82
+ 4 6 1 0
83
+ 26 4 1 0
84
+ 5 27 1 0
85
+ 6 29 2 0
86
+ 7 8 1 0
87
+ 7 11 1 0
88
+ 26 7 2 0
89
+ 8 9 1 0
90
+ 9 10 1 0
91
+ 10 34 1 0
92
+ 11 12 2 0
93
+ 11 15 1 0
94
+ 12 13 1 0
95
+ 13 14 2 0
96
+ 30 14 1 0
97
+ 15 30 2 0
98
+ 17 16 1 0
99
+ 17 18 1 0
100
+ 31 17 1 0
101
+ 20 19 1 0
102
+ 19 31 1 0
103
+ 32 20 1 0
104
+ 21 22 1 0
105
+ 32 21 1 0
106
+ 22 31 1 0
107
+ 23 24 2 0
108
+ 23 25 1 0
109
+ 23 32 1 0
110
+ 27 28 2 0
111
+ 27 33 1 0
112
+ 28 29 1 0
113
+ 1 35 1 0
114
+ 3 36 1 0
115
+ 5 37 1 0
116
+ 6 38 1 0
117
+ 8 39 1 0
118
+ 8 40 1 0
119
+ 9 41 1 0
120
+ 9 42 1 0
121
+ 10 43 1 0
122
+ 10 44 1 0
123
+ 12 45 1 0
124
+ 13 46 1 0
125
+ 14 47 1 0
126
+ 15 48 1 0
127
+ 16 49 1 0
128
+ 16 50 1 0
129
+ 16 51 1 0
130
+ 17 52 1 0
131
+ 18 53 1 0
132
+ 18 54 1 0
133
+ 18 55 1 0
134
+ 19 56 1 0
135
+ 19 57 1 0
136
+ 20 58 1 0
137
+ 20 59 1 0
138
+ 21 60 1 0
139
+ 21 61 1 0
140
+ 22 62 1 0
141
+ 22 63 1 0
142
+ 24 64 1 0
143
+ 25 65 1 0
144
+ 28 66 1 0
145
+ 29 67 1 0
146
+ 30 68 1 0
147
+ 31 69 1 0
148
+ 33 70 1 0
149
+ 34 71 1 0
150
+ M CHG 1 31 1
151
+ M END
152
+ > <_TriposChargeType> (1)
153
+ GAST_HUCK
154
+
155
+ $$$$
6a6k/6a6k_input_conf_5.sdf ADDED
@@ -0,0 +1,155 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a6k_ligand
2
+ RDKit 3D
3
+
4
+ 71 74 0 0 0 0 0 0 0 0999 V2000
5
+ -0.6145 0.2244 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -1.2266 0.3492 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -0.4213 0.3556 1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -3.2466 1.8425 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -3.4386 2.8234 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.5502 2.1388 2.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.5587 -0.5099 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -5.0821 -0.3860 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -5.7772 -0.6273 1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -5.5751 -2.0212 2.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -3.0707 -1.8431 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -2.3646 -2.6859 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.9208 -3.9387 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -2.1743 -4.3594 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -3.3132 -2.2764 -1.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 8.1806 -0.6255 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 7.1915 0.5366 -1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 6.8925 1.0869 -2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 5.0595 -0.9522 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.6260 -0.4582 -1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 3.8033 0.8138 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 5.1168 1.2844 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 1.6071 0.1124 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 0.7775 0.0966 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 0.9698 0.2350 1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.7010 0.5140 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -3.9458 4.0688 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.2610 4.3617 1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -4.0599 3.3927 2.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -2.8682 -3.5282 -2.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 5.9285 0.1011 -0.3256 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ 2.9947 -0.0038 -0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -4.1253 4.9867 -0.8660 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -6.3597 -2.1667 3.1973 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -1.2182 0.2257 -1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -0.8690 0.4457 2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -3.2025 2.6182 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -3.4021 1.3911 2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -5.3732 0.6086 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -5.5222 -1.0704 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -6.8530 -0.4524 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -5.4623 0.1140 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -4.5348 -2.1804 2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -5.8661 -2.8013 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -2.1607 -2.3749 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.3828 -4.5871 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -1.8354 -5.3373 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -3.8490 -1.6376 -2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 9.1271 -0.3047 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 7.8060 -1.4689 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 8.4026 -0.9884 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 7.6307 1.3320 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 7.8105 1.4817 -2.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 6.5061 0.3207 -3.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 6.1703 1.9081 -2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 5.5471 -1.2649 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 5.0383 -1.8113 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 3.0698 -1.2997 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 3.6414 0.3547 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 4.0326 0.2174 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 3.2618 1.7123 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 4.9074 1.9538 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 5.7514 1.7997 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 1.1864 0.0108 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 1.5448 0.2164 2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -4.6601 5.3314 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -4.3050 3.6097 3.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -3.0685 -3.8545 -3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 6.2520 -0.3781 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -4.5179 5.7884 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -7.2947 -2.1051 2.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 1 2 2 0
77
+ 24 1 1 0
78
+ 3 2 1 0
79
+ 2 26 1 0
80
+ 25 3 2 0
81
+ 4 5 2 0
82
+ 4 6 1 0
83
+ 26 4 1 0
84
+ 5 27 1 0
85
+ 6 29 2 0
86
+ 7 8 1 0
87
+ 7 11 1 0
88
+ 26 7 2 0
89
+ 8 9 1 0
90
+ 9 10 1 0
91
+ 10 34 1 0
92
+ 11 12 2 0
93
+ 11 15 1 0
94
+ 12 13 1 0
95
+ 13 14 2 0
96
+ 30 14 1 0
97
+ 15 30 2 0
98
+ 17 16 1 0
99
+ 17 18 1 0
100
+ 31 17 1 0
101
+ 20 19 1 0
102
+ 19 31 1 0
103
+ 32 20 1 0
104
+ 21 22 1 0
105
+ 32 21 1 0
106
+ 22 31 1 0
107
+ 23 24 2 0
108
+ 23 25 1 0
109
+ 23 32 1 0
110
+ 27 28 2 0
111
+ 27 33 1 0
112
+ 28 29 1 0
113
+ 1 35 1 0
114
+ 3 36 1 0
115
+ 5 37 1 0
116
+ 6 38 1 0
117
+ 8 39 1 0
118
+ 8 40 1 0
119
+ 9 41 1 0
120
+ 9 42 1 0
121
+ 10 43 1 0
122
+ 10 44 1 0
123
+ 12 45 1 0
124
+ 13 46 1 0
125
+ 14 47 1 0
126
+ 15 48 1 0
127
+ 16 49 1 0
128
+ 16 50 1 0
129
+ 16 51 1 0
130
+ 17 52 1 0
131
+ 18 53 1 0
132
+ 18 54 1 0
133
+ 18 55 1 0
134
+ 19 56 1 0
135
+ 19 57 1 0
136
+ 20 58 1 0
137
+ 20 59 1 0
138
+ 21 60 1 0
139
+ 21 61 1 0
140
+ 22 62 1 0
141
+ 22 63 1 0
142
+ 24 64 1 0
143
+ 25 65 1 0
144
+ 28 66 1 0
145
+ 29 67 1 0
146
+ 30 68 1 0
147
+ 31 69 1 0
148
+ 33 70 1 0
149
+ 34 71 1 0
150
+ M CHG 1 31 1
151
+ M END
152
+ > <_TriposChargeType> (1)
153
+ GAST_HUCK
154
+
155
+ $$$$
6a6k/6a6k_input_conf_6.sdf ADDED
@@ -0,0 +1,155 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a6k_ligand
2
+ RDKit 3D
3
+
4
+ 71 74 0 0 0 0 0 0 0 0999 V2000
5
+ -0.3864 0.6142 1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -1.2152 0.3731 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -0.6216 0.0292 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -3.2568 1.9020 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -3.5843 2.3504 1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.4626 2.7471 -0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.5484 -0.5162 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -5.0704 -0.3892 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -5.8428 -0.4813 1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -5.7588 -1.8376 1.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -3.0499 -1.9070 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -3.2611 -2.5933 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.8058 -3.9044 -1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -2.1254 -4.5375 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.3669 -2.5568 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 8.0494 1.3000 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 7.3331 0.1949 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 7.9501 -1.1563 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 5.1183 1.5066 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.6827 1.3703 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 3.6079 -0.5366 -1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 5.0929 -0.8830 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 1.6205 0.1797 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 1.0064 0.5133 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 0.7718 -0.0750 -1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.6933 0.5406 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -4.1307 3.6178 1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.3505 4.4515 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -4.0152 4.0143 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.9038 -3.8640 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 5.8400 0.1626 -0.4572 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ 3.0259 0.1150 -0.3742 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -4.4748 4.0863 2.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -6.6820 -1.8884 2.9359 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.8157 0.8801 2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -1.2442 -0.1544 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -3.4235 1.6983 2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -3.2121 2.4116 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -5.3316 0.5634 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -5.4758 -1.1418 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -6.9001 -0.2495 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -5.5118 0.2914 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -4.7671 -1.9962 2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -5.9791 -2.6569 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -3.7761 -2.1109 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -2.9820 -4.4303 -2.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -1.7673 -5.5556 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -2.1969 -2.0492 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 7.7572 2.2952 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 9.1336 1.2330 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 7.8619 1.2292 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 7.4330 0.3816 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 7.5011 -1.9811 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 7.8358 -1.3701 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 9.0240 -1.1627 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 5.6614 2.2250 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 5.1218 1.8369 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 3.7465 1.3799 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 3.1105 2.2539 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 3.5270 0.1211 -2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 3.0895 -1.4741 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 5.6110 -0.9738 -2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 5.1733 -1.8234 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 1.6077 0.6854 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 1.1594 -0.3313 -2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -4.7889 5.4328 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -4.1901 4.6614 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -1.3770 -4.3568 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 5.7129 -0.1597 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -4.3097 3.3950 3.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -7.5788 -1.8061 2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 1 2 2 0
77
+ 24 1 1 0
78
+ 3 2 1 0
79
+ 2 26 1 0
80
+ 25 3 2 0
81
+ 4 5 2 0
82
+ 4 6 1 0
83
+ 26 4 1 0
84
+ 5 27 1 0
85
+ 6 29 2 0
86
+ 7 8 1 0
87
+ 7 11 1 0
88
+ 26 7 2 0
89
+ 8 9 1 0
90
+ 9 10 1 0
91
+ 10 34 1 0
92
+ 11 12 2 0
93
+ 11 15 1 0
94
+ 12 13 1 0
95
+ 13 14 2 0
96
+ 30 14 1 0
97
+ 15 30 2 0
98
+ 17 16 1 0
99
+ 17 18 1 0
100
+ 31 17 1 0
101
+ 20 19 1 0
102
+ 19 31 1 0
103
+ 32 20 1 0
104
+ 21 22 1 0
105
+ 32 21 1 0
106
+ 22 31 1 0
107
+ 23 24 2 0
108
+ 23 25 1 0
109
+ 23 32 1 0
110
+ 27 28 2 0
111
+ 27 33 1 0
112
+ 28 29 1 0
113
+ 1 35 1 0
114
+ 3 36 1 0
115
+ 5 37 1 0
116
+ 6 38 1 0
117
+ 8 39 1 0
118
+ 8 40 1 0
119
+ 9 41 1 0
120
+ 9 42 1 0
121
+ 10 43 1 0
122
+ 10 44 1 0
123
+ 12 45 1 0
124
+ 13 46 1 0
125
+ 14 47 1 0
126
+ 15 48 1 0
127
+ 16 49 1 0
128
+ 16 50 1 0
129
+ 16 51 1 0
130
+ 17 52 1 0
131
+ 18 53 1 0
132
+ 18 54 1 0
133
+ 18 55 1 0
134
+ 19 56 1 0
135
+ 19 57 1 0
136
+ 20 58 1 0
137
+ 20 59 1 0
138
+ 21 60 1 0
139
+ 21 61 1 0
140
+ 22 62 1 0
141
+ 22 63 1 0
142
+ 24 64 1 0
143
+ 25 65 1 0
144
+ 28 66 1 0
145
+ 29 67 1 0
146
+ 30 68 1 0
147
+ 31 69 1 0
148
+ 33 70 1 0
149
+ 34 71 1 0
150
+ M CHG 1 31 1
151
+ M END
152
+ > <_TriposChargeType> (1)
153
+ GAST_HUCK
154
+
155
+ $$$$
6a6k/6a6k_input_conf_7.sdf ADDED
@@ -0,0 +1,155 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a6k_ligand
2
+ RDKit 3D
3
+
4
+ 71 74 0 0 0 0 0 0 0 0999 V2000
5
+ -0.6781 0.9557 -0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -1.2378 0.5819 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -0.3877 0.1799 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -3.3601 1.9881 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -3.2092 2.7612 1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -4.1122 2.4939 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.4586 -0.4745 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -4.9444 -0.4841 0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -5.8858 -0.7681 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -6.1406 -2.2490 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -2.8569 -1.8293 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -2.3677 -2.2930 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.8150 -3.5706 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.7460 -4.3977 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.7820 -2.6707 1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 7.7000 -0.1297 -2.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 7.1881 -0.3973 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 7.8611 0.5077 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 5.1146 1.1543 -1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.5789 1.1112 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 3.4933 -0.9984 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 5.0300 -0.9780 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 1.5742 0.4588 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 0.7082 0.8943 -1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 0.9946 0.1217 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.7089 0.6557 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -3.8121 4.0125 1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.5645 4.5145 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -4.7146 3.7509 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -2.2290 -3.9485 1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 5.6736 -0.2684 -1.1750 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ 2.9710 0.3720 -0.3212 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -3.6392 4.7259 2.9312 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -6.7447 -2.8411 0.6682 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -1.3192 1.2949 -1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -0.7962 -0.0851 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.6296 2.3921 2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -4.2376 1.9090 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -5.2313 0.4858 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -5.1319 -1.1864 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -6.8508 -0.2997 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -5.5123 -0.2965 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -6.8280 -2.3632 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -5.2225 -2.7900 -0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -2.4267 -1.6620 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.4485 -3.9224 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -1.3250 -5.3959 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -3.1569 -2.3368 2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 8.7706 -0.3527 -2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 7.5667 0.9153 -2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 7.1869 -0.7611 -3.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 7.4027 -1.4445 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 7.7289 1.5679 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 8.9395 0.3146 -0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 7.4814 0.3312 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 5.3999 1.6911 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 5.5696 1.6245 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 3.2152 2.1454 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 3.3277 0.6315 -2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 3.2118 -1.6280 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 3.0887 -1.4675 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 5.3327 -0.4354 0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 5.4246 -1.9985 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 1.0759 1.1848 -2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 1.6175 -0.1674 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -5.0391 5.4892 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -5.3028 4.1337 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -2.1836 -4.5942 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 5.3264 -0.7748 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -4.1326 5.5599 2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -6.8681 -3.7854 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 1 2 2 0
77
+ 24 1 1 0
78
+ 3 2 1 0
79
+ 2 26 1 0
80
+ 25 3 2 0
81
+ 4 5 2 0
82
+ 4 6 1 0
83
+ 26 4 1 0
84
+ 5 27 1 0
85
+ 6 29 2 0
86
+ 7 8 1 0
87
+ 7 11 1 0
88
+ 26 7 2 0
89
+ 8 9 1 0
90
+ 9 10 1 0
91
+ 10 34 1 0
92
+ 11 12 2 0
93
+ 11 15 1 0
94
+ 12 13 1 0
95
+ 13 14 2 0
96
+ 30 14 1 0
97
+ 15 30 2 0
98
+ 17 16 1 0
99
+ 17 18 1 0
100
+ 31 17 1 0
101
+ 20 19 1 0
102
+ 19 31 1 0
103
+ 32 20 1 0
104
+ 21 22 1 0
105
+ 32 21 1 0
106
+ 22 31 1 0
107
+ 23 24 2 0
108
+ 23 25 1 0
109
+ 23 32 1 0
110
+ 27 28 2 0
111
+ 27 33 1 0
112
+ 28 29 1 0
113
+ 1 35 1 0
114
+ 3 36 1 0
115
+ 5 37 1 0
116
+ 6 38 1 0
117
+ 8 39 1 0
118
+ 8 40 1 0
119
+ 9 41 1 0
120
+ 9 42 1 0
121
+ 10 43 1 0
122
+ 10 44 1 0
123
+ 12 45 1 0
124
+ 13 46 1 0
125
+ 14 47 1 0
126
+ 15 48 1 0
127
+ 16 49 1 0
128
+ 16 50 1 0
129
+ 16 51 1 0
130
+ 17 52 1 0
131
+ 18 53 1 0
132
+ 18 54 1 0
133
+ 18 55 1 0
134
+ 19 56 1 0
135
+ 19 57 1 0
136
+ 20 58 1 0
137
+ 20 59 1 0
138
+ 21 60 1 0
139
+ 21 61 1 0
140
+ 22 62 1 0
141
+ 22 63 1 0
142
+ 24 64 1 0
143
+ 25 65 1 0
144
+ 28 66 1 0
145
+ 29 67 1 0
146
+ 30 68 1 0
147
+ 31 69 1 0
148
+ 33 70 1 0
149
+ 34 71 1 0
150
+ M CHG 1 31 1
151
+ M END
152
+ > <_TriposChargeType> (1)
153
+ GAST_HUCK
154
+
155
+ $$$$
6a6k/6a6k_input_conf_8.sdf ADDED
@@ -0,0 +1,155 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a6k_ligand
2
+ RDKit 3D
3
+
4
+ 71 74 0 0 0 0 0 0 0 0999 V2000
5
+ -0.2179 -0.0103 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -1.1435 0.5284 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -0.6879 1.0014 -0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -3.1408 1.9848 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -3.9709 2.6423 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -2.8151 2.6145 2.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.3719 -0.4632 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -4.8100 -0.4500 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -5.8876 -0.5735 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -6.2154 -2.0063 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -2.8559 -1.8225 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -2.5142 -2.1717 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.0419 -3.4524 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.9072 -4.3964 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.7151 -2.7809 1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 7.6105 -0.8576 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 7.1555 -0.0181 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 7.7575 1.3833 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 5.0495 1.1100 -1.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.5083 0.9865 -1.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 3.4565 -1.1825 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 4.9393 -1.2863 -1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 1.6082 0.3430 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 1.1339 -0.0987 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 0.6682 0.9068 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.5802 0.6427 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -4.4689 3.9058 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.1502 4.5282 1.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -3.3212 3.8817 2.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -2.2427 -4.0614 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 5.6387 0.0498 -0.8223 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ 2.9784 0.2234 -0.7262 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -5.2824 4.5795 -0.5253 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -6.6708 -2.7382 0.9081 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.5431 -0.3617 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -1.3859 1.4439 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -4.2199 2.1623 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -2.1717 2.1179 2.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -5.0012 0.4820 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -4.9469 -1.2243 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -6.8053 -0.1242 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -5.6095 0.0045 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -7.0153 -2.0043 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -5.3533 -2.5186 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -2.6278 -1.4497 -1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.7904 -3.7158 -2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -1.5504 -5.3971 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -2.9759 -2.5379 2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 7.3557 -1.9142 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 7.1650 -0.4991 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 8.6994 -0.8136 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 7.4749 -0.4828 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 8.8436 1.3277 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 7.3440 1.9255 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 7.5829 1.9761 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 5.3030 2.0835 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 5.5273 0.9973 -2.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 3.0986 2.0033 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 3.2447 0.4837 -2.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 2.8501 -1.8414 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 3.3889 -1.5501 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 5.0417 -1.4923 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 5.4321 -2.0790 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 1.8170 -0.5008 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 0.9513 1.2750 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -4.5494 5.5139 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -3.0704 4.3638 3.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -2.1459 -4.7991 1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 5.2931 0.3453 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -5.4375 4.0268 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -6.8131 -3.6545 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 1 2 2 0
77
+ 24 1 1 0
78
+ 3 2 1 0
79
+ 2 26 1 0
80
+ 25 3 2 0
81
+ 4 5 2 0
82
+ 4 6 1 0
83
+ 26 4 1 0
84
+ 5 27 1 0
85
+ 6 29 2 0
86
+ 7 8 1 0
87
+ 7 11 1 0
88
+ 26 7 2 0
89
+ 8 9 1 0
90
+ 9 10 1 0
91
+ 10 34 1 0
92
+ 11 12 2 0
93
+ 11 15 1 0
94
+ 12 13 1 0
95
+ 13 14 2 0
96
+ 30 14 1 0
97
+ 15 30 2 0
98
+ 17 16 1 0
99
+ 17 18 1 0
100
+ 31 17 1 0
101
+ 20 19 1 0
102
+ 19 31 1 0
103
+ 32 20 1 0
104
+ 21 22 1 0
105
+ 32 21 1 0
106
+ 22 31 1 0
107
+ 23 24 2 0
108
+ 23 25 1 0
109
+ 23 32 1 0
110
+ 27 28 2 0
111
+ 27 33 1 0
112
+ 28 29 1 0
113
+ 1 35 1 0
114
+ 3 36 1 0
115
+ 5 37 1 0
116
+ 6 38 1 0
117
+ 8 39 1 0
118
+ 8 40 1 0
119
+ 9 41 1 0
120
+ 9 42 1 0
121
+ 10 43 1 0
122
+ 10 44 1 0
123
+ 12 45 1 0
124
+ 13 46 1 0
125
+ 14 47 1 0
126
+ 15 48 1 0
127
+ 16 49 1 0
128
+ 16 50 1 0
129
+ 16 51 1 0
130
+ 17 52 1 0
131
+ 18 53 1 0
132
+ 18 54 1 0
133
+ 18 55 1 0
134
+ 19 56 1 0
135
+ 19 57 1 0
136
+ 20 58 1 0
137
+ 20 59 1 0
138
+ 21 60 1 0
139
+ 21 61 1 0
140
+ 22 62 1 0
141
+ 22 63 1 0
142
+ 24 64 1 0
143
+ 25 65 1 0
144
+ 28 66 1 0
145
+ 29 67 1 0
146
+ 30 68 1 0
147
+ 31 69 1 0
148
+ 33 70 1 0
149
+ 34 71 1 0
150
+ M CHG 1 31 1
151
+ M END
152
+ > <_TriposChargeType> (1)
153
+ GAST_HUCK
154
+
155
+ $$$$
6a6k/6a6k_input_conf_9.sdf ADDED
@@ -0,0 +1,155 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a6k_ligand
2
+ RDKit 3D
3
+
4
+ 71 74 0 0 0 0 0 0 0 0999 V2000
5
+ -0.3283 0.4468 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -1.1192 0.3364 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -0.4920 0.1392 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -3.2058 1.7958 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -3.5044 2.2325 1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -3.4751 2.6375 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.4010 -0.6324 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -4.9266 -0.6047 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -5.5067 -0.9945 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -7.0293 -1.0625 1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -2.8466 -1.9949 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -2.2590 -2.6856 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.7463 -3.9705 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.8153 -4.5733 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.9114 -2.6087 -1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 8.0538 -0.0980 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 6.9097 0.7036 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 7.1248 2.2073 -1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 4.9911 -0.9840 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.5834 -1.2296 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 3.9454 0.3852 0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 5.4489 0.3599 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 1.7156 0.1062 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 1.0667 0.3370 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 0.9018 0.0294 -1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.5968 0.4613 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -4.0711 3.4872 1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.3481 4.3224 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -4.0472 3.8951 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -2.3971 -3.8935 -1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 5.5815 0.3188 -0.9506 N 0 0 0 0 0 4 0 0 0 0 0 0
36
+ 3.1103 0.0005 -0.2176 N 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -4.3418 3.8688 3.1567 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -7.5714 0.2030 1.0716 O 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.7931 0.6160 2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -1.0845 0.0727 -2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -3.3068 1.5978 2.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -3.2501 2.3126 -1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -5.3036 0.3821 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -5.3181 -1.2851 -0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -5.1927 -0.2567 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -5.1186 -1.9690 1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -7.4070 -1.3417 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -7.3734 -1.8032 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -2.2077 -2.2270 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.3023 -4.5033 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -1.4248 -5.5776 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -3.3659 -2.0893 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 7.8980 -1.1746 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ 8.9973 0.1512 -1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 8.1815 0.1164 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 6.8362 0.4745 -2.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 8.0198 2.5160 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 6.2763 2.7690 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ 7.2653 2.5058 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 5.6762 -1.8037 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 4.9244 -0.8585 -2.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 3.6332 -2.0505 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 2.9243 -1.5677 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 3.6915 1.4060 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 3.7831 -0.2863 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ 5.9435 -0.5340 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ 5.9540 1.2527 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ 1.6156 0.4231 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 1.3394 -0.0920 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ -4.7935 5.3016 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ -4.2617 4.5388 -1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -2.4586 -4.3659 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ 4.8755 1.0098 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -4.8299 4.7084 3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -8.5409 0.1151 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ 1 2 2 0
77
+ 24 1 1 0
78
+ 3 2 1 0
79
+ 2 26 1 0
80
+ 25 3 2 0
81
+ 4 5 2 0
82
+ 4 6 1 0
83
+ 26 4 1 0
84
+ 5 27 1 0
85
+ 6 29 2 0
86
+ 7 8 1 0
87
+ 7 11 1 0
88
+ 26 7 2 0
89
+ 8 9 1 0
90
+ 9 10 1 0
91
+ 10 34 1 0
92
+ 11 12 2 0
93
+ 11 15 1 0
94
+ 12 13 1 0
95
+ 13 14 2 0
96
+ 30 14 1 0
97
+ 15 30 2 0
98
+ 17 16 1 0
99
+ 17 18 1 0
100
+ 31 17 1 0
101
+ 20 19 1 0
102
+ 19 31 1 0
103
+ 32 20 1 0
104
+ 21 22 1 0
105
+ 32 21 1 0
106
+ 22 31 1 0
107
+ 23 24 2 0
108
+ 23 25 1 0
109
+ 23 32 1 0
110
+ 27 28 2 0
111
+ 27 33 1 0
112
+ 28 29 1 0
113
+ 1 35 1 0
114
+ 3 36 1 0
115
+ 5 37 1 0
116
+ 6 38 1 0
117
+ 8 39 1 0
118
+ 8 40 1 0
119
+ 9 41 1 0
120
+ 9 42 1 0
121
+ 10 43 1 0
122
+ 10 44 1 0
123
+ 12 45 1 0
124
+ 13 46 1 0
125
+ 14 47 1 0
126
+ 15 48 1 0
127
+ 16 49 1 0
128
+ 16 50 1 0
129
+ 16 51 1 0
130
+ 17 52 1 0
131
+ 18 53 1 0
132
+ 18 54 1 0
133
+ 18 55 1 0
134
+ 19 56 1 0
135
+ 19 57 1 0
136
+ 20 58 1 0
137
+ 20 59 1 0
138
+ 21 60 1 0
139
+ 21 61 1 0
140
+ 22 62 1 0
141
+ 22 63 1 0
142
+ 24 64 1 0
143
+ 25 65 1 0
144
+ 28 66 1 0
145
+ 29 67 1 0
146
+ 30 68 1 0
147
+ 31 69 1 0
148
+ 33 70 1 0
149
+ 34 71 1 0
150
+ M CHG 1 31 1
151
+ M END
152
+ > <_TriposChargeType> (1)
153
+ GAST_HUCK
154
+
155
+ $$$$
6a73/6a73_input_conf_0.sdf ADDED
@@ -0,0 +1,95 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a73_ligand
2
+ RDKit 3D
3
+
4
+ 42 42 0 0 0 0 0 0 0 0999 V2000
5
+ -1.6420 0.0909 0.0493 C 0 0 2 0 0 0 0 0 0 0 0 0
6
+ -0.6581 1.4439 -0.3842 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ 0.7976 1.2655 0.5783 C 0 0 1 0 0 0 0 0 0 0 0 0
8
+ 1.6218 -0.1622 -0.0212 C 0 0 2 0 0 0 0 0 0 0 0 0
9
+ 0.5926 -1.4789 0.4136 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -0.8952 -1.3703 -0.4524 C 0 0 2 0 0 0 0 0 0 0 0 0
11
+ -3.1059 0.1808 -0.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -4.3883 -0.0488 0.8212 P 0 0 0 0 0 6 0 0 0 0 0 0
13
+ -4.2221 0.8144 2.0785 O 0 0 0 0 0 1 0 0 0 0 0 0
14
+ -4.5081 -1.5297 1.2023 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -5.6976 0.3631 0.0930 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -1.3294 2.7780 -0.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.6149 3.9179 -1.4873 P 0 0 0 0 0 6 0 0 0 0 0 0
18
+ -0.3147 4.3251 -2.1932 O 0 0 0 0 0 1 0 0 0 0 0 0
19
+ -2.2349 5.1726 -0.8077 O 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -2.6277 3.3973 -2.5158 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.6322 2.4901 0.7572 O 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 1.9758 3.3031 2.1984 P 0 0 0 0 0 6 0 0 0 0 0 0
23
+ 0.6968 3.8389 2.8545 O 0 0 0 0 0 1 0 0 0 0 0 0
24
+ 2.8956 4.5074 1.8476 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.7144 2.3937 3.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 3.0492 -0.2987 0.4087 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 4.4382 -0.3558 -0.5467 P 0 0 0 0 0 6 0 0 0 0 0 0
28
+ 4.5272 0.8594 -1.4795 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 4.4970 -1.6528 -1.3655 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 5.6645 -0.3482 0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.1975 -2.8473 0.4372 O 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 1.2110 -3.9459 1.7148 P 0 0 0 0 0 6 0 0 0 0 0 0
33
+ -0.2175 -4.3503 2.0956 O 0 0 0 0 0 1 0 0 0 0 0 0
34
+ 1.9718 -5.2153 1.2395 O 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 1.9370 -3.3659 2.9360 O 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -0.7294 -1.5148 -1.9377 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -1.4035 -2.6312 -3.0036 P 0 0 0 0 0 6 0 0 0 0 0 0
38
+ -1.6030 -4.0081 -2.3645 O 0 0 0 0 0 1 0 0 0 0 0 0
39
+ -0.4271 -2.7573 -4.2027 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -2.7293 -2.0972 -3.5707 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -1.6127 0.0700 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -0.3750 1.3317 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 0.4643 1.0225 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 1.6418 -0.0969 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 0.3348 -1.2993 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -1.5317 -2.2025 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 1 2 1 0
48
+ 1 6 1 0
49
+ 1 7 1 0
50
+ 2 3 1 0
51
+ 2 12 1 0
52
+ 3 4 1 0
53
+ 3 17 1 0
54
+ 4 5 1 0
55
+ 4 22 1 0
56
+ 5 6 1 0
57
+ 5 27 1 0
58
+ 6 32 1 0
59
+ 7 8 1 0
60
+ 8 9 1 0
61
+ 8 10 2 0
62
+ 8 11 2 0
63
+ 12 13 1 0
64
+ 13 14 1 0
65
+ 13 15 2 0
66
+ 13 16 2 0
67
+ 17 18 1 0
68
+ 18 19 1 0
69
+ 18 20 2 0
70
+ 18 21 2 0
71
+ 22 23 1 0
72
+ 23 24 1 0
73
+ 23 25 2 0
74
+ 23 26 2 0
75
+ 27 28 1 0
76
+ 28 29 1 0
77
+ 28 30 2 0
78
+ 28 31 2 0
79
+ 32 33 1 0
80
+ 33 34 1 0
81
+ 33 35 2 0
82
+ 33 36 2 0
83
+ 1 37 1 1
84
+ 2 38 1 6
85
+ 3 39 1 1
86
+ 4 40 1 6
87
+ 5 41 1 1
88
+ 6 42 1 1
89
+ M CHG 8 8 1 9 -1 13 1 14 -1 18 1 19 -1 23 1 24 -1
90
+ M CHG 4 28 1 29 -1 33 1 34 -1
91
+ M END
92
+ > <_TriposChargeType> (1)
93
+ GAST_HUCK
94
+
95
+ $$$$
6a73/6a73_input_conf_1.sdf ADDED
@@ -0,0 +1,95 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a73_ligand
2
+ RDKit 3D
3
+
4
+ 42 42 0 0 0 0 0 0 0 0999 V2000
5
+ -1.5583 0.1923 -0.4422 C 0 0 2 0 0 0 0 0 0 0 0 0
6
+ -0.7131 1.5559 0.0975 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ 1.0026 1.4263 0.0806 C 0 0 1 0 0 0 0 0 0 0 0 0
8
+ 1.6506 -0.1058 0.4749 C 0 0 2 0 0 0 0 0 0 0 0 0
9
+ 0.7796 -1.4349 -0.1075 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -0.8808 -1.2323 0.1929 C 0 0 2 0 0 0 0 0 0 0 0 0
11
+ -1.8129 0.1639 -1.9263 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -3.2039 0.5688 -2.7853 P 0 0 0 0 0 6 0 0 0 0 0 0
13
+ -3.2760 2.0895 -2.9929 O 0 0 0 0 0 1 0 0 0 0 0 0
14
+ -4.4770 0.0442 -2.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -3.0858 -0.0775 -4.1925 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -1.1811 1.9832 1.4839 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.0756 3.3150 1.9797 P 0 0 0 0 0 6 0 0 0 0 0 0
18
+ -3.5690 2.9500 2.0339 O 0 0 0 0 0 1 0 0 0 0 0 0
19
+ -1.6432 3.6358 3.4350 O 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -1.8361 4.5450 1.1017 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.5906 2.0100 -1.1917 O 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 2.6363 3.3085 -1.4118 P 0 0 0 0 0 6 0 0 0 0 0 0
23
+ 2.5991 4.2998 -0.2468 O 0 0 0 0 0 1 0 0 0 0 0 0
24
+ 2.2128 4.0284 -2.7190 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 4.0667 2.7856 -1.6463 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 1.8430 -0.2197 1.9833 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 3.2283 -0.4516 2.9019 P 0 0 0 0 0 6 0 0 0 0 0 0
28
+ 3.8127 -1.8514 2.6791 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 4.2732 0.6362 2.6327 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 2.7993 -0.3523 4.3905 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.1304 -1.8503 -1.5100 O 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 2.1214 -3.1056 -2.0401 P 0 0 0 0 0 6 0 0 0 0 0 0
33
+ 1.8670 -4.4089 -1.2733 O 0 0 0 0 0 1 0 0 0 0 0 0
34
+ 3.5985 -2.6938 -1.9516 O 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 1.8024 -3.3463 -3.5409 O 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -1.7105 -2.4728 -0.0442 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -2.5285 -3.4460 1.0522 P 0 0 0 0 0 6 0 0 0 0 0 0
38
+ -1.5574 -4.0977 2.0448 O 0 0 0 0 0 1 0 0 0 0 0 0
39
+ -3.6093 -2.6525 1.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -3.2247 -4.5753 0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.5595 0.2509 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -0.9722 2.3824 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 1.3470 2.0972 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.6537 -0.1530 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 1.0733 -2.2928 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -0.9339 -1.0842 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 1 2 1 0
48
+ 1 6 1 0
49
+ 1 7 1 0
50
+ 2 3 1 0
51
+ 2 12 1 0
52
+ 3 4 1 0
53
+ 3 17 1 0
54
+ 4 5 1 0
55
+ 4 22 1 0
56
+ 5 6 1 0
57
+ 5 27 1 0
58
+ 6 32 1 0
59
+ 7 8 1 0
60
+ 8 9 1 0
61
+ 8 10 2 0
62
+ 8 11 2 0
63
+ 12 13 1 0
64
+ 13 14 1 0
65
+ 13 15 2 0
66
+ 13 16 2 0
67
+ 17 18 1 0
68
+ 18 19 1 0
69
+ 18 20 2 0
70
+ 18 21 2 0
71
+ 22 23 1 0
72
+ 23 24 1 0
73
+ 23 25 2 0
74
+ 23 26 2 0
75
+ 27 28 1 0
76
+ 28 29 1 0
77
+ 28 30 2 0
78
+ 28 31 2 0
79
+ 32 33 1 0
80
+ 33 34 1 0
81
+ 33 35 2 0
82
+ 33 36 2 0
83
+ 1 37 1 1
84
+ 2 38 1 6
85
+ 3 39 1 1
86
+ 4 40 1 6
87
+ 5 41 1 1
88
+ 6 42 1 1
89
+ M CHG 8 8 1 9 -1 13 1 14 -1 18 1 19 -1 23 1 24 -1
90
+ M CHG 4 28 1 29 -1 33 1 34 -1
91
+ M END
92
+ > <_TriposChargeType> (1)
93
+ GAST_HUCK
94
+
95
+ $$$$
6a73/6a73_input_conf_2.sdf ADDED
@@ -0,0 +1,95 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a73_ligand
2
+ RDKit 3D
3
+
4
+ 42 42 0 0 0 0 0 0 0 0999 V2000
5
+ -1.6408 0.0832 0.0407 C 0 0 2 0 0 0 0 0 0 0 0 0
6
+ -0.5589 1.3632 -0.4731 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ 0.7824 1.2575 0.5859 C 0 0 1 0 0 0 0 0 0 0 0 0
8
+ 1.7733 -0.0506 -0.0189 C 0 0 2 0 0 0 0 0 0 0 0 0
9
+ 0.7843 -1.4114 -0.4227 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -0.6807 -1.3103 0.4498 C 0 0 2 0 0 0 0 0 0 0 0 0
11
+ -2.8290 -0.1555 -0.8484 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -4.4726 -0.0457 -0.4759 P 0 0 0 0 0 6 0 0 0 0 0 0
13
+ -5.1925 0.6595 -1.6536 O 0 0 0 0 0 1 0 0 0 0 0 0
14
+ -5.0844 -1.4605 -0.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -4.7217 0.7150 0.8326 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -1.1937 2.7132 -0.5893 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.1806 3.7870 -1.8897 P 0 0 0 0 0 6 0 0 0 0 0 0
18
+ -2.0701 5.0011 -1.4926 O 0 0 0 0 0 1 0 0 0 0 0 0
19
+ 0.2363 4.2988 -2.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -1.7701 3.1453 -3.1518 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.5216 2.5262 0.8716 O 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 1.6181 3.3728 2.3284 P 0 0 0 0 0 6 0 0 0 0 0 0
23
+ 2.7151 4.4626 2.1570 O 0 0 0 0 0 1 0 0 0 0 0 0
24
+ 2.0027 2.4467 3.4873 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 0.2931 4.0771 2.6525 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 2.8783 -0.4103 0.9510 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 4.5293 -0.6046 0.7026 P 0 0 0 0 0 6 0 0 0 0 0 0
28
+ 5.2329 -0.4186 2.0745 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 5.0825 0.4130 -0.3027 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 4.8304 -2.0472 0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 0.5606 -1.5806 -1.8998 O 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 1.1799 -2.7176 -2.9717 P 0 0 0 0 0 6 0 0 0 0 0 0
33
+ 0.1067 -2.9644 -4.0625 O 0 0 0 0 0 1 0 0 0 0 0 0
34
+ 1.5103 -4.0485 -2.2908 O 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 2.4046 -2.1223 -3.6902 O 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -1.4195 -2.5998 0.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -1.5061 -3.5602 2.0126 P 0 0 0 0 0 6 0 0 0 0 0 0
38
+ -2.0869 -2.7689 3.1926 O 0 0 0 0 0 1 0 0 0 0 0 0
39
+ -2.4393 -4.7610 1.6941 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -0.1241 -4.1204 2.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.0734 0.4271 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -0.2246 1.1083 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 0.4129 0.9444 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.2650 0.3053 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 1.3050 -2.3140 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -0.3362 -1.0896 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 1 2 1 0
48
+ 1 6 1 0
49
+ 1 7 1 0
50
+ 2 3 1 0
51
+ 2 12 1 0
52
+ 3 4 1 0
53
+ 3 17 1 0
54
+ 4 5 1 0
55
+ 4 22 1 0
56
+ 5 6 1 0
57
+ 5 27 1 0
58
+ 6 32 1 0
59
+ 7 8 1 0
60
+ 8 9 1 0
61
+ 8 10 2 0
62
+ 8 11 2 0
63
+ 12 13 1 0
64
+ 13 14 1 0
65
+ 13 15 2 0
66
+ 13 16 2 0
67
+ 17 18 1 0
68
+ 18 19 1 0
69
+ 18 20 2 0
70
+ 18 21 2 0
71
+ 22 23 1 0
72
+ 23 24 1 0
73
+ 23 25 2 0
74
+ 23 26 2 0
75
+ 27 28 1 0
76
+ 28 29 1 0
77
+ 28 30 2 0
78
+ 28 31 2 0
79
+ 32 33 1 0
80
+ 33 34 1 0
81
+ 33 35 2 0
82
+ 33 36 2 0
83
+ 1 37 1 1
84
+ 2 38 1 6
85
+ 3 39 1 1
86
+ 4 40 1 6
87
+ 5 41 1 1
88
+ 6 42 1 1
89
+ M CHG 8 8 1 9 -1 13 1 14 -1 18 1 19 -1 23 1 24 -1
90
+ M CHG 4 28 1 29 -1 33 1 34 -1
91
+ M END
92
+ > <_TriposChargeType> (1)
93
+ GAST_HUCK
94
+
95
+ $$$$
6a73/6a73_input_conf_3.sdf ADDED
@@ -0,0 +1,95 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a73_ligand
2
+ RDKit 3D
3
+
4
+ 42 42 0 0 0 0 0 0 0 0999 V2000
5
+ -1.5053 0.3942 -0.6879 C 0 0 2 0 0 0 0 0 0 0 0 0
6
+ -0.8687 1.4285 0.4732 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ 0.8598 1.3475 0.6184 C 0 0 1 0 0 0 0 0 0 0 0 0
8
+ 1.4987 -0.0882 -0.1433 C 0 0 2 0 0 0 0 0 0 0 0 0
9
+ 0.4856 -1.3340 0.4001 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -1.0065 -1.2574 -0.4568 C 0 0 2 0 0 0 0 0 0 0 0 0
11
+ -1.3400 0.9045 -2.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -2.4248 1.7867 -3.0310 P 0 0 0 0 0 6 0 0 0 0 0 0
13
+ -1.9782 1.6391 -4.5104 O 0 0 0 0 0 1 0 0 0 0 0 0
14
+ -2.3323 3.2775 -2.6784 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -3.8640 1.2806 -2.8802 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -1.5039 1.2011 1.8311 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.7687 1.9797 2.6085 P 0 0 0 0 0 6 0 0 0 0 0 0
18
+ -2.4914 1.8761 4.1317 O 0 0 0 0 0 1 0 0 0 0 0 0
19
+ -4.0787 1.2237 2.3343 O 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -2.8909 3.4530 2.2178 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.5617 2.6221 0.2048 O 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 2.2326 3.8443 1.1469 P 0 0 0 0 0 6 0 0 0 0 0 0
23
+ 3.3436 4.5303 0.3063 O 0 0 0 0 0 1 0 0 0 0 0 0
24
+ 1.1830 4.9333 1.4219 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.8273 3.3060 2.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 2.9656 -0.2935 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 4.2291 -0.5033 -0.9847 P 0 0 0 0 0 6 0 0 0 0 0 0
28
+ 4.2493 0.6035 -2.0460 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 5.5527 -0.4439 -0.1677 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 4.1623 -1.8792 -1.6627 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.0657 -2.6981 0.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 1.1892 -3.5955 2.0034 P 0 0 0 0 0 6 0 0 0 0 0 0
33
+ 1.8649 -4.9516 1.6518 O 0 0 0 0 0 1 0 0 0 0 0 0
34
+ 2.0678 -2.8764 3.0363 O 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -0.2002 -3.8792 2.5903 O 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -1.1323 -2.1150 -1.6884 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -2.2329 -3.3424 -2.0374 P 0 0 0 0 0 6 0 0 0 0 0 0
38
+ -2.4830 -3.3280 -3.5690 O 0 0 0 0 0 1 0 0 0 0 0 0
39
+ -3.5543 -3.1640 -1.2810 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -1.6113 -4.7187 -1.7362 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.5900 0.3692 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -1.1094 2.4577 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 1.0849 1.2416 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 1.3844 0.0287 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 0.2243 -1.0370 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -1.7264 -1.6845 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 1 2 1 0
48
+ 1 6 1 0
49
+ 1 7 1 0
50
+ 2 3 1 0
51
+ 2 12 1 0
52
+ 3 4 1 0
53
+ 3 17 1 0
54
+ 4 5 1 0
55
+ 4 22 1 0
56
+ 5 6 1 0
57
+ 5 27 1 0
58
+ 6 32 1 0
59
+ 7 8 1 0
60
+ 8 9 1 0
61
+ 8 10 2 0
62
+ 8 11 2 0
63
+ 12 13 1 0
64
+ 13 14 1 0
65
+ 13 15 2 0
66
+ 13 16 2 0
67
+ 17 18 1 0
68
+ 18 19 1 0
69
+ 18 20 2 0
70
+ 18 21 2 0
71
+ 22 23 1 0
72
+ 23 24 1 0
73
+ 23 25 2 0
74
+ 23 26 2 0
75
+ 27 28 1 0
76
+ 28 29 1 0
77
+ 28 30 2 0
78
+ 28 31 2 0
79
+ 32 33 1 0
80
+ 33 34 1 0
81
+ 33 35 2 0
82
+ 33 36 2 0
83
+ 1 37 1 1
84
+ 2 38 1 6
85
+ 3 39 1 1
86
+ 4 40 1 6
87
+ 5 41 1 1
88
+ 6 42 1 1
89
+ M CHG 8 8 1 9 -1 13 1 14 -1 18 1 19 -1 23 1 24 -1
90
+ M CHG 4 28 1 29 -1 33 1 34 -1
91
+ M END
92
+ > <_TriposChargeType> (1)
93
+ GAST_HUCK
94
+
95
+ $$$$
6a73/6a73_input_conf_4.sdf ADDED
@@ -0,0 +1,95 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a73_ligand
2
+ RDKit 3D
3
+
4
+ 42 42 0 0 0 0 0 0 0 0999 V2000
5
+ -1.4384 0.1621 -0.8335 C 0 0 2 0 0 0 0 0 0 0 0 0
6
+ -0.5909 1.6164 -0.4339 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ 0.7714 1.2560 0.6019 C 0 0 1 0 0 0 0 0 0 0 0 0
8
+ 1.5400 -0.1107 -0.0861 C 0 0 2 0 0 0 0 0 0 0 0 0
9
+ 0.5724 -1.4786 0.4290 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -1.1050 -1.0183 0.3552 C 0 0 2 0 0 0 0 0 0 0 0 0
11
+ -1.1656 -0.3347 -2.2261 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -2.1416 -0.3302 -3.5945 P 0 0 0 0 0 6 0 0 0 0 0 0
13
+ -1.7725 -1.5788 -4.4355 O 0 0 0 0 0 1 0 0 0 0 0 0
14
+ -1.7969 0.8965 -4.4587 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -3.6330 -0.3854 -3.2531 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -1.4987 2.6612 0.1788 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.1281 4.0780 -0.4709 P 0 0 0 0 0 6 0 0 0 0 0 0
18
+ -2.5086 5.0063 0.7144 O 0 0 0 0 0 1 0 0 0 0 0 0
19
+ -1.1194 4.7906 -1.3804 O 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -3.4418 3.7807 -1.2093 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.6402 2.4289 0.9290 O 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 2.0355 3.0431 2.4505 P 0 0 0 0 0 6 0 0 0 0 0 0
23
+ 0.7840 3.2503 3.3106 O 0 0 0 0 0 1 0 0 0 0 0 0
24
+ 3.0165 2.1197 3.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.7375 4.4133 2.2270 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 3.0058 -0.2403 0.1855 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 4.3048 -0.0546 -0.8739 P 0 0 0 0 0 6 0 0 0 0 0 0
28
+ 4.4082 1.3873 -1.3886 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 4.2036 -1.0224 -2.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 5.5997 -0.3860 -0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 0.9360 -2.7988 -0.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 1.4543 -4.2184 0.5624 P 0 0 0 0 0 6 0 0 0 0 0 0
33
+ 1.9133 -3.9751 2.0056 O 0 0 0 0 0 1 0 0 0 0 0 0
34
+ 0.3288 -5.2717 0.5084 O 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 2.6111 -4.8200 -0.2757 O 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -2.1078 -2.1243 0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -3.2993 -2.3264 1.6435 P 0 0 0 0 0 6 0 0 0 0 0 0
38
+ -2.6791 -2.4057 3.0453 O 0 0 0 0 0 1 0 0 0 0 0 0
39
+ -4.0412 -3.6570 1.3374 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -4.3238 -1.1896 1.5684 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.5113 0.3782 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -0.1945 2.0532 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 0.3594 0.9583 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 1.4479 -0.0499 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 0.7921 -1.6087 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -1.2561 -0.4636 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 1 2 1 0
48
+ 1 6 1 0
49
+ 1 7 1 0
50
+ 2 3 1 0
51
+ 2 12 1 0
52
+ 3 4 1 0
53
+ 3 17 1 0
54
+ 4 5 1 0
55
+ 4 22 1 0
56
+ 5 6 1 0
57
+ 5 27 1 0
58
+ 6 32 1 0
59
+ 7 8 1 0
60
+ 8 9 1 0
61
+ 8 10 2 0
62
+ 8 11 2 0
63
+ 12 13 1 0
64
+ 13 14 1 0
65
+ 13 15 2 0
66
+ 13 16 2 0
67
+ 17 18 1 0
68
+ 18 19 1 0
69
+ 18 20 2 0
70
+ 18 21 2 0
71
+ 22 23 1 0
72
+ 23 24 1 0
73
+ 23 25 2 0
74
+ 23 26 2 0
75
+ 27 28 1 0
76
+ 28 29 1 0
77
+ 28 30 2 0
78
+ 28 31 2 0
79
+ 32 33 1 0
80
+ 33 34 1 0
81
+ 33 35 2 0
82
+ 33 36 2 0
83
+ 1 37 1 6
84
+ 2 38 1 6
85
+ 3 39 1 1
86
+ 4 40 1 6
87
+ 5 41 1 1
88
+ 6 42 1 1
89
+ M CHG 8 8 1 9 -1 13 1 14 -1 18 1 19 -1 23 1 24 -1
90
+ M CHG 4 28 1 29 -1 33 1 34 -1
91
+ M END
92
+ > <_TriposChargeType> (1)
93
+ GAST_HUCK
94
+
95
+ $$$$
6a73/6a73_input_conf_5.sdf ADDED
@@ -0,0 +1,95 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a73_ligand
2
+ RDKit 3D
3
+
4
+ 42 42 0 0 0 0 0 0 0 0999 V2000
5
+ -1.5058 0.0669 0.1439 C 0 0 2 0 0 0 0 0 0 0 0 0
6
+ -0.6765 1.4847 -0.3175 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ 1.0374 1.3121 -0.0772 C 0 0 1 0 0 0 0 0 0 0 0 0
8
+ 1.5068 -0.0930 0.7407 C 0 0 2 0 0 0 0 0 0 0 0 0
9
+ 0.6741 -1.5360 0.3003 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -0.7879 -1.2788 -0.5535 C 0 0 2 0 0 0 0 0 0 0 0 0
11
+ -3.0011 0.1060 -0.0375 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -4.2048 -0.3812 1.0317 P 0 0 0 0 0 6 0 0 0 0 0 0
13
+ -5.5745 -0.0689 0.3644 O 0 0 0 0 0 1 0 0 0 0 0 0
14
+ -4.1271 -1.8908 1.2865 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -4.1191 0.3887 2.3562 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -1.2310 2.7149 0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.8055 4.1770 -0.2021 P 0 0 0 0 0 6 0 0 0 0 0 0
18
+ -2.8404 4.7201 0.8211 O 0 0 0 0 0 1 0 0 0 0 0 0
19
+ -0.6709 5.2150 -0.2349 O 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -2.4637 4.0341 -1.5787 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.7847 1.5011 -1.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 3.1578 2.3888 -1.7603 P 0 0 0 0 0 6 0 0 0 0 0 0
23
+ 4.3737 1.4457 -1.8216 O 0 0 0 0 0 1 0 0 0 0 0 0
24
+ 2.9627 2.9539 -3.1929 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 3.4068 3.5408 -0.7852 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 1.3761 0.1044 2.2495 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 2.5245 0.3475 3.4462 P 0 0 0 0 0 6 0 0 0 0 0 0
28
+ 2.1048 -0.5155 4.6639 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 2.4599 1.8150 3.9120 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 3.9397 -0.0207 3.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.5416 -2.6370 -0.2634 O 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 1.9631 -4.1276 0.3898 P 0 0 0 0 0 6 0 0 0 0 0 0
33
+ 3.2947 -4.0097 1.1506 O 0 0 0 0 0 1 0 0 0 0 0 0
34
+ 2.2366 -5.1007 -0.7879 O 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 0.8560 -4.6930 1.2863 O 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -0.6609 -1.2510 -2.0463 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -1.4507 -2.1890 -3.2051 P 0 0 0 0 0 6 0 0 0 0 0 0
38
+ -0.4376 -2.4823 -4.3425 O 0 0 0 0 0 1 0 0 0 0 0 0
39
+ -1.9822 -3.5082 -2.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -2.5896 -1.3697 -3.8435 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -1.3791 -0.0148 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -0.8589 1.6522 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 1.3338 2.1605 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.5711 -0.2633 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 0.3418 -1.9376 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -1.4245 -2.1445 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 1 2 1 0
48
+ 1 6 1 0
49
+ 1 7 1 0
50
+ 2 3 1 0
51
+ 2 12 1 0
52
+ 3 4 1 0
53
+ 3 17 1 0
54
+ 4 5 1 0
55
+ 4 22 1 0
56
+ 5 6 1 0
57
+ 5 27 1 0
58
+ 6 32 1 0
59
+ 7 8 1 0
60
+ 8 9 1 0
61
+ 8 10 2 0
62
+ 8 11 2 0
63
+ 12 13 1 0
64
+ 13 14 1 0
65
+ 13 15 2 0
66
+ 13 16 2 0
67
+ 17 18 1 0
68
+ 18 19 1 0
69
+ 18 20 2 0
70
+ 18 21 2 0
71
+ 22 23 1 0
72
+ 23 24 1 0
73
+ 23 25 2 0
74
+ 23 26 2 0
75
+ 27 28 1 0
76
+ 28 29 1 0
77
+ 28 30 2 0
78
+ 28 31 2 0
79
+ 32 33 1 0
80
+ 33 34 1 0
81
+ 33 35 2 0
82
+ 33 36 2 0
83
+ 1 37 1 1
84
+ 2 38 1 6
85
+ 3 39 1 1
86
+ 4 40 1 1
87
+ 5 41 1 1
88
+ 6 42 1 6
89
+ M CHG 8 8 1 9 -1 13 1 14 -1 18 1 19 -1 23 1 24 -1
90
+ M CHG 4 28 1 29 -1 33 1 34 -1
91
+ M END
92
+ > <_TriposChargeType> (1)
93
+ GAST_HUCK
94
+
95
+ $$$$
6a73/6a73_input_conf_6.sdf ADDED
@@ -0,0 +1,95 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a73_ligand
2
+ RDKit 3D
3
+
4
+ 42 42 0 0 0 0 0 0 0 0999 V2000
5
+ -1.6390 0.1330 0.0685 C 0 0 2 0 0 0 0 0 0 0 0 0
6
+ -0.6271 1.4581 -0.3865 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ 0.8349 1.2505 0.5603 C 0 0 1 0 0 0 0 0 0 0 0 0
8
+ 1.6166 -0.2010 -0.0388 C 0 0 2 0 0 0 0 0 0 0 0 0
9
+ 0.5609 -1.4889 0.4181 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -0.9343 -1.3500 -0.4307 C 0 0 2 0 0 0 0 0 0 0 0 0
11
+ -3.1036 0.2568 -0.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -4.3789 0.0674 0.8724 P 0 0 0 0 0 6 0 0 0 0 0 0
13
+ -5.6860 0.5047 0.1551 O 0 0 0 0 0 1 0 0 0 0 0 0
14
+ -4.5302 -1.4069 1.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -4.1776 0.9369 2.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -1.2639 2.8092 -0.2817 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.5348 3.9473 -1.4967 P 0 0 0 0 0 6 0 0 0 0 0 0
18
+ -2.5730 3.4453 -2.5092 O 0 0 0 0 0 1 0 0 0 0 0 0
19
+ -0.2333 4.3159 -2.2212 O 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -2.1143 5.2223 -0.8192 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.7013 2.4553 0.7211 O 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 2.0816 3.2690 2.1527 P 0 0 0 0 0 6 0 0 0 0 0 0
23
+ 0.8240 3.8417 2.8191 O 0 0 0 0 0 1 0 0 0 0 0 0
24
+ 2.8080 2.3478 3.1410 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 3.0276 4.4472 1.7833 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 3.0455 -0.3692 0.3746 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 4.4206 -0.4671 -0.5974 P 0 0 0 0 0 6 0 0 0 0 0 0
28
+ 4.4373 -1.7706 -1.4074 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 4.5278 0.7392 -1.5398 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 5.6585 -0.4831 0.3448 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.1323 -2.8715 0.4444 O 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 1.1353 -3.9610 1.7300 P 0 0 0 0 0 6 0 0 0 0 0 0
33
+ 1.8930 -3.3913 2.9368 O 0 0 0 0 0 1 0 0 0 0 0 0
34
+ -0.2977 -4.3256 2.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 1.8566 -5.2530 1.2538 O 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -0.7903 -1.5101 -1.9166 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -1.5051 -2.6177 -2.9651 P 0 0 0 0 0 6 0 0 0 0 0 0
38
+ -2.8177 -2.0495 -3.5297 O 0 0 0 0 0 1 0 0 0 0 0 0
39
+ -1.7422 -3.9805 -2.3089 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -0.5415 -2.7868 -4.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -1.5975 0.1193 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -0.3594 1.3315 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 0.5077 1.0225 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 1.6246 -0.1438 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 0.3205 -1.2956 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -1.5870 -2.1638 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 1 2 1 0
48
+ 1 6 1 0
49
+ 1 7 1 0
50
+ 2 3 1 0
51
+ 2 12 1 0
52
+ 3 4 1 0
53
+ 3 17 1 0
54
+ 4 5 1 0
55
+ 4 22 1 0
56
+ 5 6 1 0
57
+ 5 27 1 0
58
+ 6 32 1 0
59
+ 7 8 1 0
60
+ 8 9 1 0
61
+ 8 10 2 0
62
+ 8 11 2 0
63
+ 12 13 1 0
64
+ 13 14 1 0
65
+ 13 15 2 0
66
+ 13 16 2 0
67
+ 17 18 1 0
68
+ 18 19 1 0
69
+ 18 20 2 0
70
+ 18 21 2 0
71
+ 22 23 1 0
72
+ 23 24 1 0
73
+ 23 25 2 0
74
+ 23 26 2 0
75
+ 27 28 1 0
76
+ 28 29 1 0
77
+ 28 30 2 0
78
+ 28 31 2 0
79
+ 32 33 1 0
80
+ 33 34 1 0
81
+ 33 35 2 0
82
+ 33 36 2 0
83
+ 1 37 1 1
84
+ 2 38 1 6
85
+ 3 39 1 1
86
+ 4 40 1 6
87
+ 5 41 1 1
88
+ 6 42 1 1
89
+ M CHG 8 8 1 9 -1 13 1 14 -1 18 1 19 -1 23 1 24 -1
90
+ M CHG 4 28 1 29 -1 33 1 34 -1
91
+ M END
92
+ > <_TriposChargeType> (1)
93
+ GAST_HUCK
94
+
95
+ $$$$
6a73/6a73_input_conf_7.sdf ADDED
@@ -0,0 +1,95 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a73_ligand
2
+ RDKit 3D
3
+
4
+ 42 42 0 0 0 0 0 0 0 0999 V2000
5
+ -1.5377 0.2115 -0.5159 C 0 0 2 0 0 0 0 0 0 0 0 0
6
+ -0.7436 1.5320 0.1812 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ 0.9742 1.4254 0.2311 C 0 0 1 0 0 0 0 0 0 0 0 0
8
+ 1.6229 -0.1179 0.5441 C 0 0 2 0 0 0 0 0 0 0 0 0
9
+ 0.7966 -1.4183 -0.1721 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -0.8801 -1.2528 0.0459 C 0 0 2 0 0 0 0 0 0 0 0 0
11
+ -1.7009 0.3017 -2.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -3.0408 0.7697 -2.9165 P 0 0 0 0 0 6 0 0 0 0 0 0
13
+ -3.1505 2.3013 -2.9553 O 0 0 0 0 0 1 0 0 0 0 0 0
14
+ -4.3391 0.1373 -2.4011 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -2.8046 0.2904 -4.3748 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -1.2828 1.8308 1.5744 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -2.2377 3.0934 2.1349 P 0 0 0 0 0 6 0 0 0 0 0 0
18
+ -1.9489 3.2389 3.6529 O 0 0 0 0 0 1 0 0 0 0 0 0
19
+ -1.9232 4.4196 1.4386 O 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -3.7253 2.7307 1.9987 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.6021 2.0970 -0.9772 O 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 2.6668 3.3944 -1.0725 P 0 0 0 0 0 6 0 0 0 0 0 0
23
+ 4.1194 2.8979 -0.9858 O 0 0 0 0 0 1 0 0 0 0 0 0
24
+ 2.4896 4.0284 -2.4785 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.3831 4.4587 -0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 1.7451 -0.3634 2.0441 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 3.0949 -0.5349 3.0263 P 0 0 0 0 0 6 0 0 0 0 0 0
28
+ 3.7158 0.8335 3.3400 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 2.5983 -1.1366 4.3682 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 4.1283 -1.4883 2.4207 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.2296 -1.7543 -1.5729 O 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 2.2432 -2.9874 -2.1142 P 0 0 0 0 0 6 0 0 0 0 0 0
33
+ 1.8236 -3.3357 -3.5678 O 0 0 0 0 0 1 0 0 0 0 0 0
34
+ 3.6936 -2.4784 -2.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 2.1462 -4.2492 -1.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -1.6781 -2.4789 -0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -2.5416 -3.5421 0.6392 P 0 0 0 0 0 6 0 0 0 0 0 0
38
+ -3.1591 -4.6233 -0.2933 O 0 0 0 0 0 1 0 0 0 0 0 0
39
+ -3.6865 -2.8234 1.3640 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -1.6214 -4.2440 1.6457 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.5644 0.2257 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -0.9846 2.4107 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 1.2766 2.0473 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.6455 -0.1258 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 1.0641 -2.3078 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -0.9968 -1.1881 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 1 2 1 0
48
+ 1 6 1 0
49
+ 1 7 1 0
50
+ 2 3 1 0
51
+ 2 12 1 0
52
+ 3 4 1 0
53
+ 3 17 1 0
54
+ 4 5 1 0
55
+ 4 22 1 0
56
+ 5 6 1 0
57
+ 5 27 1 0
58
+ 6 32 1 0
59
+ 7 8 1 0
60
+ 8 9 1 0
61
+ 8 10 2 0
62
+ 8 11 2 0
63
+ 12 13 1 0
64
+ 13 14 1 0
65
+ 13 15 2 0
66
+ 13 16 2 0
67
+ 17 18 1 0
68
+ 18 19 1 0
69
+ 18 20 2 0
70
+ 18 21 2 0
71
+ 22 23 1 0
72
+ 23 24 1 0
73
+ 23 25 2 0
74
+ 23 26 2 0
75
+ 27 28 1 0
76
+ 28 29 1 0
77
+ 28 30 2 0
78
+ 28 31 2 0
79
+ 32 33 1 0
80
+ 33 34 1 0
81
+ 33 35 2 0
82
+ 33 36 2 0
83
+ 1 37 1 1
84
+ 2 38 1 6
85
+ 3 39 1 1
86
+ 4 40 1 6
87
+ 5 41 1 1
88
+ 6 42 1 1
89
+ M CHG 8 8 1 9 -1 13 1 14 -1 18 1 19 -1 23 1 24 -1
90
+ M CHG 4 28 1 29 -1 33 1 34 -1
91
+ M END
92
+ > <_TriposChargeType> (1)
93
+ GAST_HUCK
94
+
95
+ $$$$
6a73/6a73_input_conf_8.sdf ADDED
@@ -0,0 +1,95 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a73_ligand
2
+ RDKit 3D
3
+
4
+ 42 42 0 0 0 0 0 0 0 0999 V2000
5
+ -1.4676 0.0734 0.1189 C 0 0 2 0 0 0 0 0 0 0 0 0
6
+ -0.5083 1.3390 -0.4736 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ 0.8848 1.3508 0.5793 C 0 0 1 0 0 0 0 0 0 0 0 0
8
+ 1.5097 -0.2507 0.8247 C 0 0 2 0 0 0 0 0 0 0 0 0
9
+ 0.9528 -1.3789 -0.2888 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -0.7849 -1.4276 -0.3783 C 0 0 2 0 0 0 0 0 0 0 0 0
11
+ -2.9521 0.1870 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -4.0934 0.2374 1.2405 P 0 0 0 0 0 6 0 0 0 0 0 0
13
+ -3.8811 1.4647 2.1376 O 0 0 0 0 0 1 0 0 0 0 0 0
14
+ -5.5001 0.3523 0.5868 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -4.0462 -1.0488 2.0764 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -1.1905 2.6737 -0.5739 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.5651 3.5954 -1.9320 P 0 0 0 0 0 6 0 0 0 0 0 0
18
+ -2.0625 4.9790 -1.4208 O 0 0 0 0 0 1 0 0 0 0 0 0
19
+ -2.7047 2.9624 -2.7431 O 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -0.3389 3.8074 -2.8282 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.9416 2.3580 0.1828 O 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 2.7055 3.5446 1.0993 P 0 0 0 0 0 6 0 0 0 0 0 0
23
+ 3.9868 2.9781 1.7317 O 0 0 0 0 0 1 0 0 0 0 0 0
24
+ 3.1717 4.6623 0.1271 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.7773 4.1377 2.1662 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 1.2347 -0.6904 2.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 2.1984 -1.4774 3.3731 P 0 0 0 0 0 6 0 0 0 0 0 0
28
+ 1.7293 -1.0065 4.7753 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 3.6852 -1.1612 3.2073 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 1.9420 -2.9909 3.2940 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.6434 -1.2890 -1.6208 O 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 2.9717 -2.1580 -2.1841 P 0 0 0 0 0 6 0 0 0 0 0 0
33
+ 2.9787 -2.0352 -3.7317 O 0 0 0 0 0 1 0 0 0 0 0 0
34
+ 4.2710 -1.5196 -1.6748 O 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 2.9026 -3.6382 -1.7909 O 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -1.3176 -2.0327 -1.6504 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -2.0680 -3.5203 -1.9029 P 0 0 0 0 0 6 0 0 0 0 0 0
38
+ -1.6466 -4.5627 -0.8610 O 0 0 0 0 0 1 0 0 0 0 0 0
39
+ -3.5984 -3.3505 -1.9195 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -1.6901 -4.0011 -3.3292 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -1.3020 0.0991 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -0.1624 1.0926 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 0.5187 1.7020 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.5983 -0.1790 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 1.2265 -2.3673 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -1.0999 -2.1212 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 1 2 1 0
48
+ 1 6 1 0
49
+ 1 7 1 0
50
+ 2 3 1 0
51
+ 2 12 1 0
52
+ 3 4 1 0
53
+ 3 17 1 0
54
+ 4 5 1 0
55
+ 4 22 1 0
56
+ 5 6 1 0
57
+ 5 27 1 0
58
+ 6 32 1 0
59
+ 7 8 1 0
60
+ 8 9 1 0
61
+ 8 10 2 0
62
+ 8 11 2 0
63
+ 12 13 1 0
64
+ 13 14 1 0
65
+ 13 15 2 0
66
+ 13 16 2 0
67
+ 17 18 1 0
68
+ 18 19 1 0
69
+ 18 20 2 0
70
+ 18 21 2 0
71
+ 22 23 1 0
72
+ 23 24 1 0
73
+ 23 25 2 0
74
+ 23 26 2 0
75
+ 27 28 1 0
76
+ 28 29 1 0
77
+ 28 30 2 0
78
+ 28 31 2 0
79
+ 32 33 1 0
80
+ 33 34 1 0
81
+ 33 35 2 0
82
+ 33 36 2 0
83
+ 1 37 1 1
84
+ 2 38 1 6
85
+ 3 39 1 1
86
+ 4 40 1 1
87
+ 5 41 1 1
88
+ 6 42 1 1
89
+ M CHG 8 8 1 9 -1 13 1 14 -1 18 1 19 -1 23 1 24 -1
90
+ M CHG 4 28 1 29 -1 33 1 34 -1
91
+ M END
92
+ > <_TriposChargeType> (1)
93
+ GAST_HUCK
94
+
95
+ $$$$
6a73/6a73_input_conf_9.sdf ADDED
@@ -0,0 +1,95 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a73_ligand
2
+ RDKit 3D
3
+
4
+ 42 42 0 0 0 0 0 0 0 0999 V2000
5
+ -1.6984 0.1030 -0.0137 C 0 0 2 0 0 0 0 0 0 0 0 0
6
+ -0.7241 1.4611 0.4061 C 0 0 2 0 0 0 0 0 0 0 0 0
7
+ 0.8777 1.4201 -0.1377 C 0 0 1 0 0 0 0 0 0 0 0 0
8
+ 1.6595 -0.1279 -0.0051 C 0 0 2 0 0 0 0 0 0 0 0 0
9
+ 0.5484 -1.3385 0.4536 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -0.8154 -1.2740 -0.5202 C 0 0 2 0 0 0 0 0 0 0 0 0
11
+ -2.9112 0.4136 -0.8593 O 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -4.5464 0.3537 -0.4739 P 0 0 0 0 0 6 0 0 0 0 0 0
13
+ -5.0231 1.7346 0.0075 O 0 0 0 0 0 1 0 0 0 0 0 0
14
+ -4.8506 -0.7343 0.5619 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -5.3316 0.0707 -1.7823 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -0.7642 1.6395 1.9224 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.1374 2.9637 2.8800 P 0 0 0 0 0 6 0 0 0 0 0 0
18
+ -1.8827 4.0608 2.1201 O 0 0 0 0 0 1 0 0 0 0 0 0
19
+ 0.1602 3.5126 3.5041 O 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -2.0028 2.4459 4.0575 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.0301 1.9803 -1.5396 O 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 1.4526 3.5096 -2.0852 P 0 0 0 0 0 6 0 0 0 0 0 0
23
+ 2.2883 3.3219 -3.3797 O 0 0 0 0 0 1 0 0 0 0 0 0
24
+ 2.2669 4.3022 -1.0612 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 0.1801 4.2763 -2.4903 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 2.8590 -0.0824 0.9355 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 4.5098 -0.1659 0.6361 P 0 0 0 0 0 6 0 0 0 0 0 0
28
+ 4.8425 -1.0212 -0.5913 O 0 0 0 0 0 1 0 0 0 0 0 0
29
+ 5.0926 1.2510 0.4995 O 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 5.1809 -0.7743 1.8980 O 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.1227 -2.7254 0.5842 O 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 0.8905 -3.8499 1.8133 P 0 0 0 0 0 6 0 0 0 0 0 0
33
+ -0.5759 -4.2921 1.8757 O 0 0 0 0 0 1 0 0 0 0 0 0
34
+ 1.3379 -3.2925 3.1710 O 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 1.7612 -5.0939 1.4768 O 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -0.5693 -1.3696 -1.9952 O 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -0.9647 -2.6104 -3.0679 P 0 0 0 0 0 6 0 0 0 0 0 0
38
+ -1.3767 -1.9557 -4.4124 O 0 0 0 0 0 1 0 0 0 0 0 0
39
+ -2.1055 -3.4947 -2.5544 O 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 0.2903 -3.4540 -3.3663 O 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.1266 -0.2045 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -1.2076 2.3475 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 1.4509 2.0961 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.0643 -0.3938 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 0.2385 -1.0896 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -1.4379 -2.1431 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 1 2 1 0
48
+ 1 6 1 0
49
+ 1 7 1 0
50
+ 2 3 1 0
51
+ 2 12 1 0
52
+ 3 4 1 0
53
+ 3 17 1 0
54
+ 4 5 1 0
55
+ 4 22 1 0
56
+ 5 6 1 0
57
+ 5 27 1 0
58
+ 6 32 1 0
59
+ 7 8 1 0
60
+ 8 9 1 0
61
+ 8 10 2 0
62
+ 8 11 2 0
63
+ 12 13 1 0
64
+ 13 14 1 0
65
+ 13 15 2 0
66
+ 13 16 2 0
67
+ 17 18 1 0
68
+ 18 19 1 0
69
+ 18 20 2 0
70
+ 18 21 2 0
71
+ 22 23 1 0
72
+ 23 24 1 0
73
+ 23 25 2 0
74
+ 23 26 2 0
75
+ 27 28 1 0
76
+ 28 29 1 0
77
+ 28 30 2 0
78
+ 28 31 2 0
79
+ 32 33 1 0
80
+ 33 34 1 0
81
+ 33 35 2 0
82
+ 33 36 2 0
83
+ 1 37 1 1
84
+ 2 38 1 6
85
+ 3 39 1 1
86
+ 4 40 1 6
87
+ 5 41 1 1
88
+ 6 42 1 1
89
+ M CHG 8 8 1 9 -1 13 1 14 -1 18 1 19 -1 23 1 24 -1
90
+ M CHG 4 28 1 29 -1 33 1 34 -1
91
+ M END
92
+ > <_TriposChargeType> (1)
93
+ GAST_HUCK
94
+
95
+ $$$$
6a87/6a87_input_conf_0.sdf ADDED
@@ -0,0 +1,116 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a87_ligand
2
+ RDKit 3D
3
+
4
+ 53 54 0 0 0 0 0 0 0 0999 V2000
5
+ 2.3771 -0.0075 1.2612 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ 2.8643 -0.0674 -0.2070 C 0 0 1 0 0 0 0 0 0 0 0 0
7
+ 2.8762 1.3470 -0.8437 C 0 0 2 0 0 0 0 0 0 0 0 0
8
+ 2.0674 2.3668 -0.0361 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ 0.8086 1.7340 0.5724 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -0.2403 1.3451 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 4.6618 -1.0646 -1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 6.0426 -1.6641 -1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 4.1780 -0.7100 -0.3694 N 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.3555 1.2737 -2.1837 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 2.9086 2.8734 1.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.0819 0.5823 1.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.4715 1.1052 0.2104 O 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 4.0404 -0.8758 -2.6475 O 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.4573 0.4591 -0.6015 C 0 0 1 0 0 0 0 0 0 0 0 0
20
+ -2.2655 -1.0844 -0.5144 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ -3.6029 -1.7769 -0.7509 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -4.6380 -1.3249 0.3104 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ -4.3332 0.1008 0.8416 C 0 0 2 0 0 0 0 0 0 0 0 0
24
+ -5.5718 0.8198 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -1.7721 -1.4897 0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -4.0804 -1.5029 -2.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -5.9430 -1.4091 -0.2944 O 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -3.7602 0.9062 -0.1960 O 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 3.6448 -1.5947 3.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 2.2853 -1.7060 1.9760 S 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.0791 0.5670 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 2.1581 -0.6847 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 3.9092 1.7161 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 1.7917 3.2218 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 0.3482 2.4593 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -0.3962 2.1597 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 0.0571 0.4406 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 6.3071 -1.9997 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 6.0768 -2.5291 -2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 6.7699 -0.9118 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 4.8171 -0.7166 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 2.8963 0.5989 -2.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 2.3571 3.4393 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -2.3589 0.7898 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -1.5179 -1.3971 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -3.4862 -2.8653 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -4.6348 -2.0102 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -3.6103 0.0464 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -6.3104 0.9745 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -5.3064 1.8174 1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -6.0384 0.2615 2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -1.0967 -0.8254 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -4.9136 -0.9973 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -6.1386 -2.3618 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 4.6052 -1.4556 2.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 3.4782 -0.7639 3.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 3.6967 -2.5273 3.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 2 1 1 0
59
+ 1 12 1 0
60
+ 1 26 1 0
61
+ 2 3 1 0
62
+ 9 2 1 0
63
+ 3 4 1 0
64
+ 3 10 1 0
65
+ 4 5 1 0
66
+ 4 11 1 0
67
+ 5 6 1 0
68
+ 12 5 1 0
69
+ 6 13 1 0
70
+ 7 8 1 0
71
+ 7 9 1 0
72
+ 7 14 2 0
73
+ 13 15 1 0
74
+ 15 16 1 0
75
+ 15 24 1 0
76
+ 16 17 1 0
77
+ 16 21 1 0
78
+ 17 18 1 0
79
+ 17 22 1 0
80
+ 18 19 1 0
81
+ 18 23 1 0
82
+ 19 20 1 0
83
+ 19 24 1 0
84
+ 26 25 1 0
85
+ 1 27 1 1
86
+ 2 28 1 6
87
+ 3 29 1 6
88
+ 4 30 1 6
89
+ 5 31 1 1
90
+ 6 32 1 0
91
+ 6 33 1 0
92
+ 8 34 1 0
93
+ 8 35 1 0
94
+ 8 36 1 0
95
+ 9 37 1 0
96
+ 10 38 1 0
97
+ 11 39 1 0
98
+ 15 40 1 6
99
+ 16 41 1 6
100
+ 17 42 1 6
101
+ 18 43 1 1
102
+ 19 44 1 1
103
+ 20 45 1 0
104
+ 20 46 1 0
105
+ 20 47 1 0
106
+ 21 48 1 0
107
+ 22 49 1 0
108
+ 23 50 1 0
109
+ 25 51 1 0
110
+ 25 52 1 0
111
+ 25 53 1 0
112
+ M END
113
+ > <_TriposChargeType> (1)
114
+ GAST_HUCK
115
+
116
+ $$$$
6a87/6a87_input_conf_1.sdf ADDED
@@ -0,0 +1,116 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a87_ligand
2
+ RDKit 3D
3
+
4
+ 53 54 0 0 0 0 0 0 0 0999 V2000
5
+ 2.8933 0.2612 0.9209 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ 3.5405 -0.2428 -0.4119 C 0 0 1 0 0 0 0 0 0 0 0 0
7
+ 2.6098 0.0105 -1.6126 C 0 0 2 0 0 0 0 0 0 0 0 0
8
+ 1.1440 -0.0703 -1.2096 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ 0.8723 1.0681 -0.2130 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -0.4623 0.8703 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 5.9456 0.2153 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 7.2222 0.7709 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 4.8503 0.3776 -0.7200 N 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.8945 -0.9309 -2.6584 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 0.3362 0.0500 -2.3894 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.9401 1.3174 0.7087 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.5392 0.9561 -0.4244 O 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.8975 -0.3000 1.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.7443 0.3916 0.1130 C 0 0 1 0 0 0 0 0 0 0 0 0
20
+ -3.9321 0.8965 -0.7430 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ -5.0856 -0.1174 -0.7454 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -5.1014 -0.9138 0.5571 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ -3.7700 -1.6893 0.6878 C 0 0 2 0 0 0 0 0 0 0 0 0
24
+ -3.3922 -2.0251 2.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -3.5552 1.1222 -2.1169 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -6.3338 0.5779 -0.8939 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -5.2905 0.0113 1.6387 O 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.6606 -1.0290 0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 3.6400 -1.8587 2.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 2.1375 -1.0846 1.9329 S 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.6524 0.7116 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 3.7689 -1.3133 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.8037 0.9988 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 0.9274 -1.0580 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 0.7659 1.9943 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -0.5954 1.6494 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -0.4770 -0.0964 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 7.2184 0.7323 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 7.3410 1.8073 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 8.0661 0.1747 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 5.0537 0.4667 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 2.1124 -0.8905 -3.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -0.5929 0.0338 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -2.8655 0.7157 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -4.2530 1.8753 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -5.0023 -0.8035 -1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -5.9493 -1.6065 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -3.8815 -2.6329 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -4.1983 -2.5656 2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -2.4914 -2.6483 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -3.1536 -1.1254 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -2.6323 1.4443 -2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -6.2630 1.0570 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -6.1146 0.4925 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 4.2328 -2.2950 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 4.2337 -1.1336 3.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 3.3541 -2.6644 3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 2 1 1 0
59
+ 1 12 1 0
60
+ 1 26 1 0
61
+ 2 3 1 0
62
+ 9 2 1 0
63
+ 3 4 1 0
64
+ 3 10 1 0
65
+ 4 5 1 0
66
+ 4 11 1 0
67
+ 5 6 1 0
68
+ 12 5 1 0
69
+ 6 13 1 0
70
+ 7 8 1 0
71
+ 7 9 1 0
72
+ 7 14 2 0
73
+ 13 15 1 0
74
+ 15 16 1 0
75
+ 15 24 1 0
76
+ 16 17 1 0
77
+ 16 21 1 0
78
+ 17 18 1 0
79
+ 17 22 1 0
80
+ 18 19 1 0
81
+ 18 23 1 0
82
+ 19 20 1 0
83
+ 19 24 1 0
84
+ 26 25 1 0
85
+ 1 27 1 1
86
+ 2 28 1 1
87
+ 3 29 1 6
88
+ 4 30 1 1
89
+ 5 31 1 6
90
+ 6 32 1 0
91
+ 6 33 1 0
92
+ 8 34 1 0
93
+ 8 35 1 0
94
+ 8 36 1 0
95
+ 9 37 1 0
96
+ 10 38 1 0
97
+ 11 39 1 0
98
+ 15 40 1 1
99
+ 16 41 1 1
100
+ 17 42 1 6
101
+ 18 43 1 6
102
+ 19 44 1 6
103
+ 20 45 1 0
104
+ 20 46 1 0
105
+ 20 47 1 0
106
+ 21 48 1 0
107
+ 22 49 1 0
108
+ 23 50 1 0
109
+ 25 51 1 0
110
+ 25 52 1 0
111
+ 25 53 1 0
112
+ M END
113
+ > <_TriposChargeType> (1)
114
+ GAST_HUCK
115
+
116
+ $$$$
6a87/6a87_input_conf_2.sdf ADDED
@@ -0,0 +1,116 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a87_ligand
2
+ RDKit 3D
3
+
4
+ 53 54 0 0 0 0 0 0 0 0999 V2000
5
+ 2.5643 -0.7848 0.0972 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ 3.5863 0.2634 -0.4332 C 0 0 1 0 0 0 0 0 0 0 0 0
7
+ 3.0218 1.6645 -0.1123 C 0 0 2 0 0 0 0 0 0 0 0 0
8
+ 1.6119 1.8450 -0.6861 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ 0.7134 0.7332 -0.1322 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -0.7040 0.7997 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 5.9626 -0.4416 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 7.3151 -0.3166 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 4.9408 0.1517 0.1347 N 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 3.8849 2.6913 -0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 1.1619 3.1525 -0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.2677 -0.5440 -0.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.5393 -0.1204 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.8120 -1.0362 -1.6354 O 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.8735 -0.1663 -0.5379 C 0 0 1 0 0 0 0 0 0 0 0 0
20
+ -3.5885 -1.3425 0.1689 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ -4.3558 -0.8111 1.3747 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -5.4270 0.1832 0.9095 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ -4.9252 1.0824 -0.2426 C 0 0 2 0 0 0 0 0 0 0 0 0
24
+ -5.5224 0.7893 -1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -2.6754 -2.3653 0.6045 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -4.9887 -1.8944 2.0781 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -6.6111 -0.5312 0.5347 O 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -3.4948 1.0995 -0.3094 O 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 3.9181 -2.9393 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 3.0012 -2.5262 -0.2752 S 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.4688 -0.7011 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 3.6646 0.1810 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.9989 1.8177 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 1.6636 1.8097 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 0.6339 0.8037 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -0.6890 0.5189 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -1.1151 1.8082 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 7.2757 0.2774 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 7.6843 -1.3158 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 8.0026 0.1703 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 5.2156 0.8828 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 3.3714 3.5211 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 0.4416 3.4089 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -2.8148 -0.3672 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -4.2897 -1.8305 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -3.6617 -0.3333 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -5.7092 0.8077 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -5.2141 2.1121 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -6.6036 0.9586 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -5.0680 1.4390 -2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -5.3343 -0.2412 -1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -1.7931 -1.9345 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -4.3286 -2.6197 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -6.6799 -1.2543 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 4.2562 -3.9776 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 3.2724 -2.8443 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 4.7952 -2.3030 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 2 1 1 0
59
+ 1 12 1 0
60
+ 1 26 1 0
61
+ 2 3 1 0
62
+ 9 2 1 0
63
+ 3 4 1 0
64
+ 3 10 1 0
65
+ 4 5 1 0
66
+ 4 11 1 0
67
+ 5 6 1 0
68
+ 12 5 1 0
69
+ 6 13 1 0
70
+ 7 8 1 0
71
+ 7 9 1 0
72
+ 7 14 2 0
73
+ 13 15 1 0
74
+ 15 16 1 0
75
+ 15 24 1 0
76
+ 16 17 1 0
77
+ 16 21 1 0
78
+ 17 18 1 0
79
+ 17 22 1 0
80
+ 18 19 1 0
81
+ 18 23 1 0
82
+ 19 20 1 0
83
+ 19 24 1 0
84
+ 26 25 1 0
85
+ 1 27 1 1
86
+ 2 28 1 6
87
+ 3 29 1 1
88
+ 4 30 1 6
89
+ 5 31 1 1
90
+ 6 32 1 0
91
+ 6 33 1 0
92
+ 8 34 1 0
93
+ 8 35 1 0
94
+ 8 36 1 0
95
+ 9 37 1 0
96
+ 10 38 1 0
97
+ 11 39 1 0
98
+ 15 40 1 6
99
+ 16 41 1 6
100
+ 17 42 1 1
101
+ 18 43 1 1
102
+ 19 44 1 1
103
+ 20 45 1 0
104
+ 20 46 1 0
105
+ 20 47 1 0
106
+ 21 48 1 0
107
+ 22 49 1 0
108
+ 23 50 1 0
109
+ 25 51 1 0
110
+ 25 52 1 0
111
+ 25 53 1 0
112
+ M END
113
+ > <_TriposChargeType> (1)
114
+ GAST_HUCK
115
+
116
+ $$$$
6a87/6a87_input_conf_3.sdf ADDED
@@ -0,0 +1,116 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a87_ligand
2
+ RDKit 3D
3
+
4
+ 53 54 0 0 0 0 0 0 0 0999 V2000
5
+ 3.0596 -1.2342 0.9415 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ 3.3744 -0.3337 -0.2783 C 0 0 1 0 0 0 0 0 0 0 0 0
7
+ 2.3114 0.7880 -0.3993 C 0 0 2 0 0 0 0 0 0 0 0 0
8
+ 0.8690 0.2721 -0.2235 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ 0.7548 -0.6801 0.9794 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -0.6312 -1.3409 1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 5.4059 0.6769 -1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 6.7659 1.2520 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 4.7352 0.2413 -0.2057 N 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.3898 1.4549 -1.6739 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -0.0008 1.3980 -0.0498 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.7239 -1.7256 0.8786 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.6201 -0.3935 1.4692 O 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 4.9167 0.6398 -2.4449 O 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.7953 -0.4446 0.6508 C 0 0 1 0 0 0 0 0 0 0 0 0
20
+ -3.8539 0.4463 1.3326 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ -5.0958 0.5545 0.4547 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -4.7178 0.9820 -0.9718 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ -3.5529 0.1505 -1.5491 C 0 0 2 0 0 0 0 0 0 0 0 0
24
+ -3.9257 -1.2384 -2.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -3.3247 1.7666 1.5544 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -5.7990 -0.6934 0.4277 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -5.8795 0.8995 -1.8072 O 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.4488 0.0781 -0.6366 O 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 5.1992 -2.2038 2.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 4.1962 -2.6770 1.0056 S 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.1775 -0.6674 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 3.3204 -0.9319 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.5110 1.5612 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 0.5728 -0.2396 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 0.9135 -0.1171 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -0.8764 -1.8315 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -0.6112 -2.1335 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 6.6753 2.3279 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 7.4192 1.0653 -1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 7.2150 0.7835 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 5.0908 0.5292 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 3.2247 1.2006 -2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -0.8948 1.0959 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -3.1440 -1.4812 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -4.0999 0.0287 2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -5.7917 1.2934 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -4.3931 2.0309 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -3.1776 0.6964 -2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -4.3591 -1.8735 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -3.0297 -1.7573 -2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -4.6380 -1.1734 -2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -2.3786 1.6349 1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -6.4052 -0.6377 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -6.4079 1.7015 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 4.5854 -2.1864 3.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 5.9960 -2.9391 2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 5.6575 -1.2232 2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 2 1 1 0
59
+ 1 12 1 0
60
+ 1 26 1 0
61
+ 2 3 1 0
62
+ 9 2 1 0
63
+ 3 4 1 0
64
+ 3 10 1 0
65
+ 4 5 1 0
66
+ 4 11 1 0
67
+ 5 6 1 0
68
+ 12 5 1 0
69
+ 6 13 1 0
70
+ 7 8 1 0
71
+ 7 9 1 0
72
+ 7 14 2 0
73
+ 13 15 1 0
74
+ 15 16 1 0
75
+ 15 24 1 0
76
+ 16 17 1 0
77
+ 16 21 1 0
78
+ 17 18 1 0
79
+ 17 22 1 0
80
+ 18 19 1 0
81
+ 18 23 1 0
82
+ 19 20 1 0
83
+ 19 24 1 0
84
+ 26 25 1 0
85
+ 1 27 1 1
86
+ 2 28 1 6
87
+ 3 29 1 1
88
+ 4 30 1 6
89
+ 5 31 1 1
90
+ 6 32 1 0
91
+ 6 33 1 0
92
+ 8 34 1 0
93
+ 8 35 1 0
94
+ 8 36 1 0
95
+ 9 37 1 0
96
+ 10 38 1 0
97
+ 11 39 1 0
98
+ 15 40 1 6
99
+ 16 41 1 1
100
+ 17 42 1 1
101
+ 18 43 1 1
102
+ 19 44 1 6
103
+ 20 45 1 0
104
+ 20 46 1 0
105
+ 20 47 1 0
106
+ 21 48 1 0
107
+ 22 49 1 0
108
+ 23 50 1 0
109
+ 25 51 1 0
110
+ 25 52 1 0
111
+ 25 53 1 0
112
+ M END
113
+ > <_TriposChargeType> (1)
114
+ GAST_HUCK
115
+
116
+ $$$$
6a87/6a87_input_conf_4.sdf ADDED
@@ -0,0 +1,116 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a87_ligand
2
+ RDKit 3D
3
+
4
+ 53 54 0 0 0 0 0 0 0 0999 V2000
5
+ 2.6417 -0.7256 -0.3073 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ 3.7290 0.3353 -0.6782 C 0 0 1 0 0 0 0 0 0 0 0 0
7
+ 3.1508 1.7627 -0.6259 C 0 0 2 0 0 0 0 0 0 0 0 0
8
+ 1.6686 1.7895 -0.9837 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ 0.9034 0.9785 0.0705 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -0.5197 0.6272 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 5.7511 -0.7961 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 7.0161 -0.5784 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 4.9280 0.3051 0.1922 N 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 3.8980 2.6206 -1.5024 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 1.2276 3.1553 -1.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.6148 -0.1794 0.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.2678 0.1399 0.7274 O 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.4866 -1.8751 -0.2585 O 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.5834 -0.2884 0.3425 C 0 0 1 0 0 0 0 0 0 0 0 0
20
+ -3.1861 -1.0067 1.5690 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ -4.6405 -1.3825 1.3111 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -5.4373 -0.1695 0.8096 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ -4.7193 0.5724 -0.3371 C 0 0 2 0 0 0 0 0 0 0 0 0
24
+ -4.8309 -0.0823 -1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -3.1160 -0.1461 2.7236 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -4.7266 -2.4495 0.3577 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -6.7461 -0.6080 0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -3.3564 0.8619 -0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 3.2659 -2.6681 -2.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 1.9049 -1.5576 -1.7800 S 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.0810 -1.5293 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 4.1282 0.1335 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 3.2772 2.1950 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 1.5235 1.3899 -1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 0.7825 1.6014 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -1.0146 1.5213 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -0.5034 -0.1421 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 7.0134 -1.2452 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 7.1042 0.4532 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 7.8770 -0.8030 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 5.3948 1.1995 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 3.2841 3.3354 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 1.2037 3.5088 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -2.5065 -0.9797 -0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -2.5864 -1.8955 1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -5.1046 -1.7527 2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -5.5522 0.5254 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -5.2127 1.5480 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -5.8750 -0.1712 -2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -4.2994 0.5211 -2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -4.3789 -1.0770 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -2.2452 0.2948 2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -5.6811 -2.5126 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -7.2775 0.1913 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 2.9549 -3.2883 -3.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 3.5068 -3.3290 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 4.1479 -2.1016 -2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 2 1 1 0
59
+ 1 12 1 0
60
+ 1 26 1 0
61
+ 2 3 1 0
62
+ 9 2 1 0
63
+ 3 4 1 0
64
+ 3 10 1 0
65
+ 4 5 1 0
66
+ 4 11 1 0
67
+ 5 6 1 0
68
+ 12 5 1 0
69
+ 6 13 1 0
70
+ 7 8 1 0
71
+ 7 9 1 0
72
+ 7 14 2 0
73
+ 13 15 1 0
74
+ 15 16 1 0
75
+ 15 24 1 0
76
+ 16 17 1 0
77
+ 16 21 1 0
78
+ 17 18 1 0
79
+ 17 22 1 0
80
+ 18 19 1 0
81
+ 18 23 1 0
82
+ 19 20 1 0
83
+ 19 24 1 0
84
+ 26 25 1 0
85
+ 1 27 1 1
86
+ 2 28 1 6
87
+ 3 29 1 1
88
+ 4 30 1 6
89
+ 5 31 1 1
90
+ 6 32 1 0
91
+ 6 33 1 0
92
+ 8 34 1 0
93
+ 8 35 1 0
94
+ 8 36 1 0
95
+ 9 37 1 0
96
+ 10 38 1 0
97
+ 11 39 1 0
98
+ 15 40 1 6
99
+ 16 41 1 1
100
+ 17 42 1 1
101
+ 18 43 1 1
102
+ 19 44 1 6
103
+ 20 45 1 0
104
+ 20 46 1 0
105
+ 20 47 1 0
106
+ 21 48 1 0
107
+ 22 49 1 0
108
+ 23 50 1 0
109
+ 25 51 1 0
110
+ 25 52 1 0
111
+ 25 53 1 0
112
+ M END
113
+ > <_TriposChargeType> (1)
114
+ GAST_HUCK
115
+
116
+ $$$$
6a87/6a87_input_conf_5.sdf ADDED
@@ -0,0 +1,116 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a87_ligand
2
+ RDKit 3D
3
+
4
+ 53 54 0 0 0 0 0 0 0 0999 V2000
5
+ 2.6842 0.0558 1.4183 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ 3.4240 -0.0044 0.0549 C 0 0 1 0 0 0 0 0 0 0 0 0
7
+ 2.3767 0.2465 -1.0581 C 0 0 2 0 0 0 0 0 0 0 0 0
8
+ 1.1252 -0.6354 -0.8917 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ 0.5785 -0.6126 0.5418 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -0.5222 -1.6702 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 5.4891 0.9966 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 6.6464 1.9167 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 4.5395 0.9690 0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.8531 -0.0322 -2.3872 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 0.1494 -0.1657 -1.8302 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.6253 -0.8901 1.4848 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.5743 -1.6908 -0.1809 O 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.4073 0.3198 -1.9797 O 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.4731 -0.5758 -0.0791 C 0 0 1 0 0 0 0 0 0 0 0 0
20
+ -3.3494 -0.6072 -1.3525 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ -4.4526 0.4438 -1.2762 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -5.2233 0.3250 0.0486 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ -4.2831 0.2508 1.2696 C 0 0 2 0 0 0 0 0 0 0 0 0
24
+ -3.6827 1.5834 1.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -3.9531 -1.9116 -1.5006 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -3.9151 1.7674 -1.4078 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -6.1364 1.4265 0.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -3.2660 -0.7416 1.1026 O 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 4.1593 -1.9524 2.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 3.8298 -0.1760 2.8371 S 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.2671 1.0613 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 3.8595 -0.9975 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.0875 1.3060 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 1.3753 -1.6664 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 0.1589 0.3782 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -0.9298 -1.5712 1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -0.0589 -2.6641 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 7.4601 1.3463 -0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 6.3531 2.7301 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 6.9852 2.3549 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 4.8504 1.2936 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 3.8274 0.0998 -2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 0.6264 -0.1269 -2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -1.9123 0.3622 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -2.7159 -0.4460 -2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -5.1567 0.3116 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -5.8155 -0.5988 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -4.8933 -0.0925 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -3.0402 1.4305 2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -4.4654 2.2979 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -3.0535 2.0407 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -3.2554 -2.5379 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -4.6656 2.3588 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -6.7034 1.2564 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 3.2345 -2.5273 2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 4.6439 -2.1770 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 4.8336 -2.2597 3.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 2 1 1 0
59
+ 1 12 1 0
60
+ 1 26 1 0
61
+ 2 3 1 0
62
+ 9 2 1 0
63
+ 3 4 1 0
64
+ 3 10 1 0
65
+ 4 5 1 0
66
+ 4 11 1 0
67
+ 5 6 1 0
68
+ 12 5 1 0
69
+ 6 13 1 0
70
+ 7 8 1 0
71
+ 7 9 1 0
72
+ 7 14 2 0
73
+ 13 15 1 0
74
+ 15 16 1 0
75
+ 15 24 1 0
76
+ 16 17 1 0
77
+ 16 21 1 0
78
+ 17 18 1 0
79
+ 17 22 1 0
80
+ 18 19 1 0
81
+ 18 23 1 0
82
+ 19 20 1 0
83
+ 19 24 1 0
84
+ 26 25 1 0
85
+ 1 27 1 1
86
+ 2 28 1 6
87
+ 3 29 1 6
88
+ 4 30 1 6
89
+ 5 31 1 1
90
+ 6 32 1 0
91
+ 6 33 1 0
92
+ 8 34 1 0
93
+ 8 35 1 0
94
+ 8 36 1 0
95
+ 9 37 1 0
96
+ 10 38 1 0
97
+ 11 39 1 0
98
+ 15 40 1 1
99
+ 16 41 1 6
100
+ 17 42 1 6
101
+ 18 43 1 6
102
+ 19 44 1 1
103
+ 20 45 1 0
104
+ 20 46 1 0
105
+ 20 47 1 0
106
+ 21 48 1 0
107
+ 22 49 1 0
108
+ 23 50 1 0
109
+ 25 51 1 0
110
+ 25 52 1 0
111
+ 25 53 1 0
112
+ M END
113
+ > <_TriposChargeType> (1)
114
+ GAST_HUCK
115
+
116
+ $$$$
6a87/6a87_input_conf_6.sdf ADDED
@@ -0,0 +1,116 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a87_ligand
2
+ RDKit 3D
3
+
4
+ 53 54 0 0 0 0 0 0 0 0999 V2000
5
+ 2.8531 0.2719 1.1340 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ 3.3483 0.2506 -0.3402 C 0 0 1 0 0 0 0 0 0 0 0 0
7
+ 2.7587 1.4980 -1.0318 C 0 0 2 0 0 0 0 0 0 0 0 0
8
+ 1.2305 1.5323 -0.8997 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ 0.8205 1.4197 0.5764 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -0.7057 1.3138 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 5.5104 -0.9122 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 6.9866 -0.7044 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 4.8116 0.2467 -0.4826 N 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 3.1293 1.5375 -2.4173 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 0.7487 2.7436 -1.5006 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.4231 0.2746 1.1899 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.1998 0.1852 0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 4.9975 -2.0238 -0.8052 O 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.6337 0.1304 0.0161 C 0 0 1 0 0 0 0 0 0 0 0 0
20
+ -3.0456 -1.0913 -0.8417 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ -4.4210 -1.6312 -0.4255 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -5.2804 -0.5181 0.1674 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ -4.5709 0.0549 1.4162 C 0 0 2 0 0 0 0 0 0 0 0 0
24
+ -4.9852 1.4826 1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -2.1050 -2.1795 -0.7117 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -5.0864 -2.1850 -1.5730 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -5.4740 0.4822 -0.8450 O 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -3.1334 -0.0142 1.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 2.5764 -2.4658 1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 3.5027 -1.0631 2.2044 S 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.2107 1.1936 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 2.9517 -0.6324 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 3.1847 2.4090 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 0.8153 0.7038 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 1.1423 2.3151 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -1.1849 2.2293 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -0.9466 1.1797 1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 7.2242 -0.8665 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 7.5385 -1.4185 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 7.2981 0.3048 -0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 5.2649 1.1232 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 2.4334 2.0447 -2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 1.0979 3.5042 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -3.0198 1.0561 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -3.0165 -0.8128 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -4.3180 -2.4453 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -6.2804 -0.8790 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -4.8339 -0.5833 2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -6.0707 1.5648 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -4.6521 2.1908 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -4.5158 1.8000 2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -1.2740 -1.7537 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -4.4869 -2.8828 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -5.8394 -0.0065 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 1.5077 -2.3483 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 2.7390 -2.5772 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 2.9144 -3.3810 2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 2 1 1 0
59
+ 1 12 1 0
60
+ 1 26 1 0
61
+ 2 3 1 0
62
+ 9 2 1 0
63
+ 3 4 1 0
64
+ 3 10 1 0
65
+ 4 5 1 0
66
+ 4 11 1 0
67
+ 5 6 1 0
68
+ 12 5 1 0
69
+ 6 13 1 0
70
+ 7 8 1 0
71
+ 7 9 1 0
72
+ 7 14 2 0
73
+ 13 15 1 0
74
+ 15 16 1 0
75
+ 15 24 1 0
76
+ 16 17 1 0
77
+ 16 21 1 0
78
+ 17 18 1 0
79
+ 17 22 1 0
80
+ 18 19 1 0
81
+ 18 23 1 0
82
+ 19 20 1 0
83
+ 19 24 1 0
84
+ 26 25 1 0
85
+ 1 27 1 1
86
+ 2 28 1 6
87
+ 3 29 1 1
88
+ 4 30 1 6
89
+ 5 31 1 1
90
+ 6 32 1 0
91
+ 6 33 1 0
92
+ 8 34 1 0
93
+ 8 35 1 0
94
+ 8 36 1 0
95
+ 9 37 1 0
96
+ 10 38 1 0
97
+ 11 39 1 0
98
+ 15 40 1 6
99
+ 16 41 1 6
100
+ 17 42 1 1
101
+ 18 43 1 1
102
+ 19 44 1 1
103
+ 20 45 1 0
104
+ 20 46 1 0
105
+ 20 47 1 0
106
+ 21 48 1 0
107
+ 22 49 1 0
108
+ 23 50 1 0
109
+ 25 51 1 0
110
+ 25 52 1 0
111
+ 25 53 1 0
112
+ M END
113
+ > <_TriposChargeType> (1)
114
+ GAST_HUCK
115
+
116
+ $$$$
6a87/6a87_input_conf_7.sdf ADDED
@@ -0,0 +1,116 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a87_ligand
2
+ RDKit 3D
3
+
4
+ 53 54 0 0 0 0 0 0 0 0999 V2000
5
+ 3.1712 1.0304 1.2609 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ 3.0845 0.0199 0.0914 C 0 0 1 0 0 0 0 0 0 0 0 0
7
+ 2.2789 0.6546 -1.0738 C 0 0 2 0 0 0 0 0 0 0 0 0
8
+ 1.3681 1.8080 -0.6132 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ 0.8617 1.6310 0.8371 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -0.2587 0.5862 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 4.5644 -1.4456 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 5.9696 -1.9696 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 4.4089 -0.4738 -0.3329 N 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 1.4725 -0.3530 -1.7086 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 2.1343 3.0298 -0.6867 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.8821 1.3156 1.8005 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.4156 1.0358 0.2502 O 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 3.6516 -1.8339 -2.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.5086 0.1056 0.3716 C 0 0 1 0 0 0 0 0 0 0 0 0
20
+ -3.7644 0.7733 -0.2443 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ -4.4254 -0.1407 -1.2825 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -4.5799 -1.5546 -0.7177 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ -3.2093 -2.1089 -0.2669 C 0 0 2 0 0 0 0 0 0 0 0 0
24
+ -3.2153 -2.8241 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -3.4820 2.0442 -0.8804 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -5.7293 0.3824 -1.6056 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -5.5322 -1.5139 0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.1779 -1.1087 -0.2960 O 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 3.2293 -0.8810 3.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 4.2777 0.4263 2.6104 S 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.6394 1.9630 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 2.5335 -0.8715 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.9673 1.0352 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 0.5256 1.9243 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 0.4478 2.5967 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -0.5126 0.4515 2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 0.0754 -0.3866 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 5.9790 -2.8657 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 6.3500 -2.2376 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 6.6126 -1.2083 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 5.1554 -0.3720 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 2.1033 -1.0372 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 1.5062 3.7711 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -2.6892 -0.0877 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -4.4731 1.0110 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -3.8460 -0.1517 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -5.0221 -2.2191 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -2.8905 -2.8389 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -3.4888 -2.1491 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -2.2118 -3.2047 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -3.9159 -3.6663 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -2.5034 2.1152 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -5.5795 1.3357 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -6.3009 -1.0303 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 3.7816 -1.4049 4.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 2.3206 -0.4589 3.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 2.9618 -1.6177 2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 2 1 1 0
59
+ 1 12 1 0
60
+ 1 26 1 0
61
+ 2 3 1 0
62
+ 9 2 1 0
63
+ 3 4 1 0
64
+ 3 10 1 0
65
+ 4 5 1 0
66
+ 4 11 1 0
67
+ 5 6 1 0
68
+ 12 5 1 0
69
+ 6 13 1 0
70
+ 7 8 1 0
71
+ 7 9 1 0
72
+ 7 14 2 0
73
+ 13 15 1 0
74
+ 15 16 1 0
75
+ 15 24 1 0
76
+ 16 17 1 0
77
+ 16 21 1 0
78
+ 17 18 1 0
79
+ 17 22 1 0
80
+ 18 19 1 0
81
+ 18 23 1 0
82
+ 19 20 1 0
83
+ 19 24 1 0
84
+ 26 25 1 0
85
+ 1 27 1 6
86
+ 2 28 1 1
87
+ 3 29 1 6
88
+ 4 30 1 6
89
+ 5 31 1 1
90
+ 6 32 1 0
91
+ 6 33 1 0
92
+ 8 34 1 0
93
+ 8 35 1 0
94
+ 8 36 1 0
95
+ 9 37 1 0
96
+ 10 38 1 0
97
+ 11 39 1 0
98
+ 15 40 1 1
99
+ 16 41 1 1
100
+ 17 42 1 6
101
+ 18 43 1 6
102
+ 19 44 1 6
103
+ 20 45 1 0
104
+ 20 46 1 0
105
+ 20 47 1 0
106
+ 21 48 1 0
107
+ 22 49 1 0
108
+ 23 50 1 0
109
+ 25 51 1 0
110
+ 25 52 1 0
111
+ 25 53 1 0
112
+ M END
113
+ > <_TriposChargeType> (1)
114
+ GAST_HUCK
115
+
116
+ $$$$
6a87/6a87_input_conf_8.sdf ADDED
@@ -0,0 +1,116 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a87_ligand
2
+ RDKit 3D
3
+
4
+ 53 54 0 0 0 0 0 0 0 0999 V2000
5
+ 2.7486 -0.9493 0.9463 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ 3.4018 -0.3747 -0.3421 C 0 0 1 0 0 0 0 0 0 0 0 0
7
+ 2.3200 0.4219 -1.1207 C 0 0 2 0 0 0 0 0 0 0 0 0
8
+ 1.0063 -0.3687 -1.2606 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ 0.5454 -0.9362 0.0898 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -0.7000 -1.8298 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 5.4618 0.9594 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 6.7214 1.5316 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 4.5906 0.4385 0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.6947 0.7500 -2.4730 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 0.0329 0.4963 -1.8564 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.5982 -1.7342 0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.8935 -1.0858 -0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.2450 0.9538 -2.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.4980 -0.5945 0.9299 C 0 0 1 0 0 0 0 0 0 0 0 0
20
+ -2.6853 0.9290 0.8664 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ -3.4072 1.2940 -0.4345 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -4.4257 0.2165 -0.8531 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ -4.8418 -0.7232 0.3045 C 0 0 2 0 0 0 0 0 0 0 0 0
24
+ -5.8708 -0.1039 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -1.4476 1.6479 0.9739 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -4.0664 2.5678 -0.2534 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -5.5589 0.8265 -1.4816 O 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -3.7619 -1.2421 1.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 2.8808 -2.5066 3.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 3.9663 -1.9488 1.8881 S 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.4639 -0.1225 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 3.7576 -1.1832 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.1276 1.3815 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 1.1711 -1.1938 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 0.3155 -0.1153 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -0.8148 -2.4924 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -0.5717 -2.4983 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 6.5394 1.9194 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 7.4843 0.7527 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 7.0721 2.3558 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 5.0332 0.1562 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 3.6638 0.9236 -2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 0.4851 0.8639 -2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -1.8843 -0.8417 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -3.2813 1.2537 1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -2.6804 1.4424 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -3.9478 -0.4140 -1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -5.3339 -1.5984 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -6.7928 0.1605 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -5.4838 0.7941 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -6.1228 -0.8102 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -1.6642 2.5783 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -3.9079 3.0760 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -5.7135 1.6556 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 2.1100 -3.1858 2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 3.4750 -3.0446 3.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 2.4103 -1.6480 3.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 2 1 1 0
59
+ 1 12 1 0
60
+ 1 26 1 0
61
+ 2 3 1 0
62
+ 9 2 1 0
63
+ 3 4 1 0
64
+ 3 10 1 0
65
+ 4 5 1 0
66
+ 4 11 1 0
67
+ 5 6 1 0
68
+ 12 5 1 0
69
+ 6 13 1 0
70
+ 7 8 1 0
71
+ 7 9 1 0
72
+ 7 14 2 0
73
+ 13 15 1 0
74
+ 15 16 1 0
75
+ 15 24 1 0
76
+ 16 17 1 0
77
+ 16 21 1 0
78
+ 17 18 1 0
79
+ 17 22 1 0
80
+ 18 19 1 0
81
+ 18 23 1 0
82
+ 19 20 1 0
83
+ 19 24 1 0
84
+ 26 25 1 0
85
+ 1 27 1 1
86
+ 2 28 1 6
87
+ 3 29 1 1
88
+ 4 30 1 6
89
+ 5 31 1 1
90
+ 6 32 1 0
91
+ 6 33 1 0
92
+ 8 34 1 0
93
+ 8 35 1 0
94
+ 8 36 1 0
95
+ 9 37 1 0
96
+ 10 38 1 0
97
+ 11 39 1 0
98
+ 15 40 1 1
99
+ 16 41 1 1
100
+ 17 42 1 6
101
+ 18 43 1 6
102
+ 19 44 1 6
103
+ 20 45 1 0
104
+ 20 46 1 0
105
+ 20 47 1 0
106
+ 21 48 1 0
107
+ 22 49 1 0
108
+ 23 50 1 0
109
+ 25 51 1 0
110
+ 25 52 1 0
111
+ 25 53 1 0
112
+ M END
113
+ > <_TriposChargeType> (1)
114
+ GAST_HUCK
115
+
116
+ $$$$
6a87/6a87_input_conf_9.sdf ADDED
@@ -0,0 +1,116 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6a87_ligand
2
+ RDKit 3D
3
+
4
+ 53 54 0 0 0 0 0 0 0 0999 V2000
5
+ 1.7749 -0.2328 0.5269 C 0 0 1 0 0 0 0 0 0 0 0 0
6
+ 3.0448 0.3187 -0.1793 C 0 0 1 0 0 0 0 0 0 0 0 0
7
+ 2.6172 1.4672 -1.1164 C 0 0 2 0 0 0 0 0 0 0 0 0
8
+ 1.4959 1.0065 -2.0597 C 0 0 1 0 0 0 0 0 0 0 0 0
9
+ 0.3281 0.4392 -1.2441 C 0 0 1 0 0 0 0 0 0 0 0 0
10
+ -0.7863 -0.0750 -2.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 5.2705 0.1027 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 6.1543 0.6327 1.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 4.0768 0.7777 0.7652 N 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 3.7144 1.9083 -1.9328 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 1.0748 2.1208 -2.8546 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 0.7928 -0.6490 -0.4266 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -1.9372 -0.5842 -1.4825 O 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.5994 -0.8553 0.2109 O 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.7208 0.4292 -0.8351 C 0 0 1 0 0 0 0 0 0 0 0 0
20
+ -4.1737 -0.0765 -0.7537 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ -4.2694 -1.2611 0.2135 C 0 0 1 0 0 0 0 0 0 0 0 0
22
+ -3.6624 -0.9002 1.5698 C 0 0 1 0 0 0 0 0 0 0 0 0
23
+ -2.2428 -0.3299 1.3899 C 0 0 2 0 0 0 0 0 0 0 0 0
24
+ -1.6737 0.1987 2.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -4.6577 -0.5057 -2.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -5.6568 -1.6126 0.3948 O 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -4.5229 0.0562 2.2128 O 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.2106 0.7625 0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 2.5138 -2.9183 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 2.1131 -1.5845 1.7183 S 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 1.3396 0.5669 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 3.4788 -0.4625 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 2.2795 2.3381 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 1.8862 0.2440 -2.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -0.0780 1.2243 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -0.4009 -0.9192 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -1.1097 0.6936 -2.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 5.8862 1.6621 2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 6.0568 -0.0106 2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 7.1923 0.6262 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 3.8084 1.4228 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 4.0010 2.7828 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 1.8961 2.4502 -3.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -2.7120 1.3366 -1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -4.8369 0.7300 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -3.7729 -2.1449 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -3.6429 -1.7819 2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -1.5774 -1.1198 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ -2.2683 1.0336 3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ -1.6277 -0.5857 3.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ -0.6640 0.5914 2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ -3.8941 -0.9314 -2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ -6.0437 -1.6083 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -5.4314 -0.2907 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ 3.2822 -2.6144 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ 2.8859 -3.7789 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ 1.6196 -3.2285 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ 2 1 1 0
59
+ 1 12 1 0
60
+ 1 26 1 0
61
+ 2 3 1 0
62
+ 9 2 1 0
63
+ 3 4 1 0
64
+ 3 10 1 0
65
+ 4 5 1 0
66
+ 4 11 1 0
67
+ 5 6 1 0
68
+ 12 5 1 0
69
+ 6 13 1 0
70
+ 7 8 1 0
71
+ 7 9 1 0
72
+ 7 14 2 0
73
+ 13 15 1 0
74
+ 15 16 1 0
75
+ 15 24 1 0
76
+ 16 17 1 0
77
+ 16 21 1 0
78
+ 17 18 1 0
79
+ 17 22 1 0
80
+ 18 19 1 0
81
+ 18 23 1 0
82
+ 19 20 1 0
83
+ 19 24 1 0
84
+ 26 25 1 0
85
+ 1 27 1 1
86
+ 2 28 1 6
87
+ 3 29 1 1
88
+ 4 30 1 6
89
+ 5 31 1 1
90
+ 6 32 1 0
91
+ 6 33 1 0
92
+ 8 34 1 0
93
+ 8 35 1 0
94
+ 8 36 1 0
95
+ 9 37 1 0
96
+ 10 38 1 0
97
+ 11 39 1 0
98
+ 15 40 1 6
99
+ 16 41 1 1
100
+ 17 42 1 6
101
+ 18 43 1 1
102
+ 19 44 1 6
103
+ 20 45 1 0
104
+ 20 46 1 0
105
+ 20 47 1 0
106
+ 21 48 1 0
107
+ 22 49 1 0
108
+ 23 50 1 0
109
+ 25 51 1 0
110
+ 25 52 1 0
111
+ 25 53 1 0
112
+ M END
113
+ > <_TriposChargeType> (1)
114
+ GAST_HUCK
115
+
116
+ $$$$
6agt/6agt_input_conf_0.sdf ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6agt_ligand
2
+ RDKit 3D
3
+
4
+ 40 42 0 0 0 0 0 0 0 0999 V2000
5
+ 3.5795 1.0441 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -2.7480 -0.2762 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -1.8742 -1.1440 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -4.1766 -0.1908 -1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -5.0952 0.6252 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -5.1016 0.0856 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.6901 -0.0031 1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -2.7665 -0.8191 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -0.4757 -1.1332 -1.0927 N 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 0.3581 -0.0971 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 0.0068 0.8533 -2.1413 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.7409 -0.1643 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 2.2995 1.0452 -0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 4.1152 2.2718 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 5.4139 2.3334 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 6.1763 1.1696 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 5.6419 -0.0596 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 4.3420 -0.1146 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 3.7495 -1.3924 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 4.3470 -2.4566 -0.2209 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.3796 -1.3422 -0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -2.3318 0.7401 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -2.2050 -2.1883 -1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -1.9482 -0.7879 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -4.1594 0.2646 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -4.5909 -1.2003 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -4.7657 1.6715 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -6.1143 0.6139 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -5.7169 0.7315 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -5.5636 -0.9092 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -3.7237 -0.4556 2.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -3.2809 1.0074 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -1.7561 -0.8049 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -3.0964 -1.8658 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.1802 -1.7888 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 3.5248 3.1797 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 5.8329 3.2910 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 7.1877 1.2210 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 6.2357 -0.9664 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 1.9613 -2.2770 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 13 1 1 0
46
+ 1 14 2 0
47
+ 1 18 1 0
48
+ 3 2 1 0
49
+ 2 4 1 0
50
+ 2 8 1 0
51
+ 9 3 1 0
52
+ 4 5 1 0
53
+ 5 6 1 0
54
+ 7 6 1 0
55
+ 8 7 1 0
56
+ 10 9 1 0
57
+ 10 11 2 0
58
+ 12 10 1 0
59
+ 12 13 1 0
60
+ 12 21 2 0
61
+ 14 15 1 0
62
+ 15 16 2 0
63
+ 16 17 1 0
64
+ 17 18 2 0
65
+ 18 19 1 0
66
+ 19 20 2 0
67
+ 19 21 1 0
68
+ 2 22 1 0
69
+ 3 23 1 0
70
+ 3 24 1 0
71
+ 4 25 1 0
72
+ 4 26 1 0
73
+ 5 27 1 0
74
+ 5 28 1 0
75
+ 6 29 1 0
76
+ 6 30 1 0
77
+ 7 31 1 0
78
+ 7 32 1 0
79
+ 8 33 1 0
80
+ 8 34 1 0
81
+ 9 35 1 0
82
+ 14 36 1 0
83
+ 15 37 1 0
84
+ 16 38 1 0
85
+ 17 39 1 0
86
+ 21 40 1 0
87
+ M END
88
+ > <_TriposChargeType> (1)
89
+ GAST_HUCK
90
+
91
+ $$$$
6agt/6agt_input_conf_1.sdf ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6agt_ligand
2
+ RDKit 3D
3
+
4
+ 40 42 0 0 0 0 0 0 0 0999 V2000
5
+ 3.3921 0.8210 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -2.6975 -0.0110 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -1.7799 0.6956 -1.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.6443 0.6654 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -3.6072 0.0117 1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -5.0332 -0.0216 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -5.0979 -0.6922 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -4.1398 -0.0386 -1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -0.3817 0.6119 -1.2455 N 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 0.3830 -0.4973 -1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -0.0222 -1.4715 -2.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.7750 -0.4087 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 2.1199 0.7345 -0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 3.7200 1.9776 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 5.0003 2.1227 1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 5.9514 1.1138 1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 5.6247 -0.0437 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 4.3423 -0.1842 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 3.9688 -1.3928 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 4.7515 -2.3149 -0.8592 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.5967 -1.4427 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -2.3581 -1.0493 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -2.0304 1.7592 -1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -1.9001 0.2482 -2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -1.6288 0.6141 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.8947 1.7295 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -3.5855 0.5575 2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -3.2727 -1.0113 1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -5.4187 1.0026 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -5.6816 -0.5553 1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -4.8482 -1.7555 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -6.1215 -0.6404 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -4.1781 -0.5861 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -4.4793 0.9841 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 0.0191 1.3453 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 2.9849 2.7667 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 5.2584 3.0238 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 6.9478 1.2291 1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 6.3650 -0.8303 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.3099 -2.3286 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 13 1 1 0
46
+ 1 14 2 0
47
+ 1 18 1 0
48
+ 3 2 1 0
49
+ 2 4 1 0
50
+ 2 8 1 0
51
+ 9 3 1 0
52
+ 4 5 1 0
53
+ 5 6 1 0
54
+ 7 6 1 0
55
+ 8 7 1 0
56
+ 10 9 1 0
57
+ 10 11 2 0
58
+ 12 10 1 0
59
+ 12 13 1 0
60
+ 12 21 2 0
61
+ 14 15 1 0
62
+ 15 16 2 0
63
+ 16 17 1 0
64
+ 17 18 2 0
65
+ 18 19 1 0
66
+ 19 20 2 0
67
+ 19 21 1 0
68
+ 2 22 1 0
69
+ 3 23 1 0
70
+ 3 24 1 0
71
+ 4 25 1 0
72
+ 4 26 1 0
73
+ 5 27 1 0
74
+ 5 28 1 0
75
+ 6 29 1 0
76
+ 6 30 1 0
77
+ 7 31 1 0
78
+ 7 32 1 0
79
+ 8 33 1 0
80
+ 8 34 1 0
81
+ 9 35 1 0
82
+ 14 36 1 0
83
+ 15 37 1 0
84
+ 16 38 1 0
85
+ 17 39 1 0
86
+ 21 40 1 0
87
+ M END
88
+ > <_TriposChargeType> (1)
89
+ GAST_HUCK
90
+
91
+ $$$$
6agt/6agt_input_conf_2.sdf ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6agt_ligand
2
+ RDKit 3D
3
+
4
+ 40 42 0 0 0 0 0 0 0 0999 V2000
5
+ 3.5906 0.4305 0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -2.7447 -0.4606 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -1.8673 -1.5237 -1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -4.1617 -1.0135 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -5.0843 0.0241 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -5.1238 1.3131 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.7241 1.8741 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -2.7965 0.8404 -1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -0.4758 -1.1257 -1.1020 N 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 0.3791 -1.2573 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 0.0539 -1.7482 1.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.7505 -0.6948 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 2.3197 -0.0696 0.8645 O 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 4.1370 1.0638 1.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 5.4272 1.5949 1.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 6.1704 1.4930 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 5.6253 0.8584 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 4.3339 0.3286 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 3.7306 -0.3475 -1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 4.3110 -0.4668 -2.6583 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.3712 -0.8783 -1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -2.3143 -0.2248 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -1.9178 -2.4666 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.2135 -1.7194 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -4.1202 -1.8991 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -4.5884 -1.3379 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -6.0961 -0.3874 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.7399 0.2445 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -5.7408 2.0570 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -5.6003 1.1191 -1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -3.7819 2.7603 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -3.3025 2.2013 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -3.1415 0.6247 -2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -1.7937 1.2740 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.2026 -0.5563 -1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 3.5616 1.1427 2.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 5.8546 2.0880 2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 7.1753 1.9066 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 6.2041 0.7767 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 1.9457 -1.4133 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 13 1 1 0
46
+ 1 14 2 0
47
+ 1 18 1 0
48
+ 3 2 1 0
49
+ 2 4 1 0
50
+ 2 8 1 0
51
+ 9 3 1 0
52
+ 4 5 1 0
53
+ 5 6 1 0
54
+ 7 6 1 0
55
+ 8 7 1 0
56
+ 10 9 1 0
57
+ 10 11 2 0
58
+ 12 10 1 0
59
+ 12 13 1 0
60
+ 12 21 2 0
61
+ 14 15 1 0
62
+ 15 16 2 0
63
+ 16 17 1 0
64
+ 17 18 2 0
65
+ 18 19 1 0
66
+ 19 20 2 0
67
+ 19 21 1 0
68
+ 2 22 1 0
69
+ 3 23 1 0
70
+ 3 24 1 0
71
+ 4 25 1 0
72
+ 4 26 1 0
73
+ 5 27 1 0
74
+ 5 28 1 0
75
+ 6 29 1 0
76
+ 6 30 1 0
77
+ 7 31 1 0
78
+ 7 32 1 0
79
+ 8 33 1 0
80
+ 8 34 1 0
81
+ 9 35 1 0
82
+ 14 36 1 0
83
+ 15 37 1 0
84
+ 16 38 1 0
85
+ 17 39 1 0
86
+ 21 40 1 0
87
+ M END
88
+ > <_TriposChargeType> (1)
89
+ GAST_HUCK
90
+
91
+ $$$$
6agt/6agt_input_conf_3.sdf ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6agt_ligand
2
+ RDKit 3D
3
+
4
+ 40 42 0 0 0 0 0 0 0 0999 V2000
5
+ 4.1017 0.7441 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -2.9315 -0.7558 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -1.8907 0.1704 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -4.2518 -0.6908 -1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -5.3321 -1.5636 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -5.5510 -1.2099 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -4.2482 -1.2711 1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -3.1641 -0.3989 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -0.5734 -0.0028 -0.7376 N 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 0.4018 0.9548 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 0.2127 2.0223 -1.4877 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.7616 0.5813 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 2.8330 1.0253 -1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.1622 1.1940 -1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 6.4772 0.9359 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 6.7319 0.2294 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 5.6716 -0.2205 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 4.3580 0.0413 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 3.2184 -0.4166 1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.3576 -1.0523 2.2827 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.8772 -0.0814 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -2.5566 -1.7878 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -2.1909 1.2209 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -1.7925 -0.0505 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -4.0884 -1.0161 -2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -4.6071 0.3467 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -6.2716 -1.4454 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -5.0436 -2.6187 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -6.2824 -1.8970 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -5.9754 -0.2010 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -4.4278 -0.9476 2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -3.8981 -2.3097 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -2.2362 -0.5201 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -3.4549 0.6559 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.2835 -0.9453 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 4.9669 1.7463 -2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 7.3051 1.2877 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 7.7571 0.0309 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 5.8690 -0.7692 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 1.0407 -0.3809 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 13 1 1 0
46
+ 1 14 2 0
47
+ 1 18 1 0
48
+ 3 2 1 0
49
+ 2 4 1 0
50
+ 2 8 1 0
51
+ 9 3 1 0
52
+ 4 5 1 0
53
+ 5 6 1 0
54
+ 7 6 1 0
55
+ 8 7 1 0
56
+ 10 9 1 0
57
+ 10 11 2 0
58
+ 12 10 1 0
59
+ 12 13 1 0
60
+ 12 21 2 0
61
+ 14 15 1 0
62
+ 15 16 2 0
63
+ 16 17 1 0
64
+ 17 18 2 0
65
+ 18 19 1 0
66
+ 19 20 2 0
67
+ 19 21 1 0
68
+ 2 22 1 0
69
+ 3 23 1 0
70
+ 3 24 1 0
71
+ 4 25 1 0
72
+ 4 26 1 0
73
+ 5 27 1 0
74
+ 5 28 1 0
75
+ 6 29 1 0
76
+ 6 30 1 0
77
+ 7 31 1 0
78
+ 7 32 1 0
79
+ 8 33 1 0
80
+ 8 34 1 0
81
+ 9 35 1 0
82
+ 14 36 1 0
83
+ 15 37 1 0
84
+ 16 38 1 0
85
+ 17 39 1 0
86
+ 21 40 1 0
87
+ M END
88
+ > <_TriposChargeType> (1)
89
+ GAST_HUCK
90
+
91
+ $$$$
6agt/6agt_input_conf_4.sdf ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6agt_ligand
2
+ RDKit 3D
3
+
4
+ 40 42 0 0 0 0 0 0 0 0999 V2000
5
+ 4.0820 0.9254 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -3.0455 0.0386 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -1.9453 0.7584 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.9930 -1.4871 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -4.3354 -2.1888 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -5.2172 -1.4359 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -5.5337 -0.0225 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -4.4276 0.5899 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -0.6189 0.3650 -0.4815 N 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 0.4801 0.6104 -1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 0.4136 1.0877 -2.4032 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.8036 0.3131 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 2.8389 1.1769 -0.9650 O 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 5.1046 1.8137 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 6.3917 1.6105 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 6.6564 0.5208 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 5.6343 -0.3697 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 4.3485 -0.1612 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 3.2498 -1.0808 0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.3973 -2.0498 1.4456 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.9379 -0.7798 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -2.8775 0.2322 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -2.0455 0.5664 -1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.0165 1.8425 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -2.2466 -1.9117 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.6453 -1.7253 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -4.1608 -3.2122 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.8623 -2.2748 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -6.1509 -1.9834 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -4.7069 -1.3797 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -5.7205 0.6168 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -6.4660 -0.0296 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -4.6368 0.3773 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -4.4525 1.6810 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.4730 0.2356 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 4.9019 2.6616 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 7.1902 2.3022 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 7.6600 0.3646 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 5.8400 -1.2199 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 1.1408 -1.4818 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 13 1 1 0
46
+ 1 14 2 0
47
+ 1 18 1 0
48
+ 3 2 1 0
49
+ 2 4 1 0
50
+ 2 8 1 0
51
+ 9 3 1 0
52
+ 4 5 1 0
53
+ 5 6 1 0
54
+ 7 6 1 0
55
+ 8 7 1 0
56
+ 10 9 1 0
57
+ 10 11 2 0
58
+ 12 10 1 0
59
+ 12 13 1 0
60
+ 12 21 2 0
61
+ 14 15 1 0
62
+ 15 16 2 0
63
+ 16 17 1 0
64
+ 17 18 2 0
65
+ 18 19 1 0
66
+ 19 20 2 0
67
+ 19 21 1 0
68
+ 2 22 1 0
69
+ 3 23 1 0
70
+ 3 24 1 0
71
+ 4 25 1 0
72
+ 4 26 1 0
73
+ 5 27 1 0
74
+ 5 28 1 0
75
+ 6 29 1 0
76
+ 6 30 1 0
77
+ 7 31 1 0
78
+ 7 32 1 0
79
+ 8 33 1 0
80
+ 8 34 1 0
81
+ 9 35 1 0
82
+ 14 36 1 0
83
+ 15 37 1 0
84
+ 16 38 1 0
85
+ 17 39 1 0
86
+ 21 40 1 0
87
+ M END
88
+ > <_TriposChargeType> (1)
89
+ GAST_HUCK
90
+
91
+ $$$$
6agt/6agt_input_conf_5.sdf ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6agt_ligand
2
+ RDKit 3D
3
+
4
+ 40 42 0 0 0 0 0 0 0 0999 V2000
5
+ 3.4375 0.1614 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -2.7079 -0.3903 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -1.7430 -1.5663 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -4.1285 -0.9224 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -5.1366 0.2082 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -5.1202 1.1755 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.7182 1.7159 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -2.7028 0.5905 -0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -0.3567 -1.1457 0.0920 N 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 0.3780 -1.0146 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -0.0533 -1.2568 -2.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.7772 -0.5336 -0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 2.1587 -0.2814 0.4873 O 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 3.8022 0.4096 2.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 5.0909 0.8621 2.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 6.0138 1.0662 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 5.6503 0.8183 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 4.3595 0.3656 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 3.9475 0.0959 -1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 4.7043 0.2529 -2.6449 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.5696 -0.3760 -1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -2.3853 0.1582 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -1.9779 -2.0919 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -1.8374 -2.2869 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -4.4444 -1.5509 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -4.1359 -1.5606 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -4.9066 0.7528 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -6.1422 -0.2110 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -5.4853 0.6634 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -5.8065 2.0071 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -3.7276 2.3548 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -3.4098 2.3473 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -2.9286 0.0522 -1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -1.7086 1.0347 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 0.0805 -0.9029 0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 3.0891 0.2528 2.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 5.3777 1.0564 3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 7.0168 1.4186 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 6.3686 0.9770 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.2546 -0.5772 -2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 13 1 1 0
46
+ 1 14 2 0
47
+ 1 18 1 0
48
+ 3 2 1 0
49
+ 2 4 1 0
50
+ 2 8 1 0
51
+ 9 3 1 0
52
+ 4 5 1 0
53
+ 5 6 1 0
54
+ 7 6 1 0
55
+ 8 7 1 0
56
+ 10 9 1 0
57
+ 10 11 2 0
58
+ 12 10 1 0
59
+ 12 13 1 0
60
+ 12 21 2 0
61
+ 14 15 1 0
62
+ 15 16 2 0
63
+ 16 17 1 0
64
+ 17 18 2 0
65
+ 18 19 1 0
66
+ 19 20 2 0
67
+ 19 21 1 0
68
+ 2 22 1 0
69
+ 3 23 1 0
70
+ 3 24 1 0
71
+ 4 25 1 0
72
+ 4 26 1 0
73
+ 5 27 1 0
74
+ 5 28 1 0
75
+ 6 29 1 0
76
+ 6 30 1 0
77
+ 7 31 1 0
78
+ 7 32 1 0
79
+ 8 33 1 0
80
+ 8 34 1 0
81
+ 9 35 1 0
82
+ 14 36 1 0
83
+ 15 37 1 0
84
+ 16 38 1 0
85
+ 17 39 1 0
86
+ 21 40 1 0
87
+ M END
88
+ > <_TriposChargeType> (1)
89
+ GAST_HUCK
90
+
91
+ $$$$
6agt/6agt_input_conf_6.sdf ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6agt_ligand
2
+ RDKit 3D
3
+
4
+ 40 42 0 0 0 0 0 0 0 0999 V2000
5
+ 3.4045 0.3217 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -2.7298 -0.1913 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -1.8034 -1.4119 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.6512 0.4701 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -3.8970 1.2807 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -4.6348 1.7926 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -5.0991 0.6459 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -4.1766 -0.5757 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -0.4050 -1.0407 0.3280 N 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 0.3531 -1.2316 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -0.0617 -1.7552 -1.8293 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.7581 -0.7278 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 2.1205 -0.1438 0.5404 O 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 3.7497 0.9057 1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 5.0426 1.3979 2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 5.9890 1.3067 1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 5.6450 0.7227 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 4.3500 0.2317 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 3.9582 -0.3888 -1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 4.7360 -0.5014 -2.5592 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.5739 -0.8725 -1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -2.4018 0.5481 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -1.9326 -1.8930 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.0418 -2.1540 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -2.4909 -0.2821 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -1.7733 1.1281 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -4.5763 0.6499 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -3.6121 2.1170 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -3.9710 2.4560 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -5.4979 2.3980 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -6.1090 0.3316 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -5.1803 1.0178 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -4.5451 -1.2826 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -4.2330 -1.0960 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 0.0224 -0.5813 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 3.0183 0.9798 2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 5.3142 1.8537 3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 6.9952 1.6907 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 6.3816 0.6512 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.2736 -1.3307 -2.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 13 1 1 0
46
+ 1 14 2 0
47
+ 1 18 1 0
48
+ 3 2 1 0
49
+ 2 4 1 0
50
+ 2 8 1 0
51
+ 9 3 1 0
52
+ 4 5 1 0
53
+ 5 6 1 0
54
+ 7 6 1 0
55
+ 8 7 1 0
56
+ 10 9 1 0
57
+ 10 11 2 0
58
+ 12 10 1 0
59
+ 12 13 1 0
60
+ 12 21 2 0
61
+ 14 15 1 0
62
+ 15 16 2 0
63
+ 16 17 1 0
64
+ 17 18 2 0
65
+ 18 19 1 0
66
+ 19 20 2 0
67
+ 19 21 1 0
68
+ 2 22 1 0
69
+ 3 23 1 0
70
+ 3 24 1 0
71
+ 4 25 1 0
72
+ 4 26 1 0
73
+ 5 27 1 0
74
+ 5 28 1 0
75
+ 6 29 1 0
76
+ 6 30 1 0
77
+ 7 31 1 0
78
+ 7 32 1 0
79
+ 8 33 1 0
80
+ 8 34 1 0
81
+ 9 35 1 0
82
+ 14 36 1 0
83
+ 15 37 1 0
84
+ 16 38 1 0
85
+ 17 39 1 0
86
+ 21 40 1 0
87
+ M END
88
+ > <_TriposChargeType> (1)
89
+ GAST_HUCK
90
+
91
+ $$$$
6agt/6agt_input_conf_7.sdf ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6agt_ligand
2
+ RDKit 3D
3
+
4
+ 40 42 0 0 0 0 0 0 0 0999 V2000
5
+ 3.6652 0.9914 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -2.7327 0.1531 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -1.9088 -0.7203 -1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -2.7127 -0.4299 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -3.9224 0.0189 1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -5.2306 -0.4666 1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -5.1558 -0.6250 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -4.1674 0.3536 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -0.5180 -0.8303 -1.1479 N 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 0.3927 0.1602 -1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 0.1206 1.1675 -2.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.7584 -0.0353 -0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 2.3962 1.1097 -0.4120 O 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 4.2813 2.1560 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 5.5732 2.0977 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 6.2486 0.8772 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 5.6337 -0.2889 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 4.3410 -0.2240 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 3.6652 -1.4327 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 4.1838 -2.5403 -0.2901 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.3106 -1.2569 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -2.2649 1.1466 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -1.9431 -0.3001 -2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.3125 -1.7377 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -1.7925 -0.1188 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.6960 -1.5270 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -3.9301 1.1145 1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -3.8490 -0.3490 2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -5.5187 -1.4293 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -6.0283 0.2391 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -6.1530 -0.4834 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -4.8531 -1.6505 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -4.1974 0.2729 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -4.4930 1.3750 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.2811 -1.5393 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 3.7588 3.1078 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 6.0550 3.0060 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 7.2550 0.8353 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 6.1597 -1.2397 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 1.8319 -2.1401 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 13 1 1 0
46
+ 1 14 2 0
47
+ 1 18 1 0
48
+ 3 2 1 0
49
+ 2 4 1 0
50
+ 2 8 1 0
51
+ 9 3 1 0
52
+ 4 5 1 0
53
+ 5 6 1 0
54
+ 7 6 1 0
55
+ 8 7 1 0
56
+ 10 9 1 0
57
+ 10 11 2 0
58
+ 12 10 1 0
59
+ 12 13 1 0
60
+ 12 21 2 0
61
+ 14 15 1 0
62
+ 15 16 2 0
63
+ 16 17 1 0
64
+ 17 18 2 0
65
+ 18 19 1 0
66
+ 19 20 2 0
67
+ 19 21 1 0
68
+ 2 22 1 0
69
+ 3 23 1 0
70
+ 3 24 1 0
71
+ 4 25 1 0
72
+ 4 26 1 0
73
+ 5 27 1 0
74
+ 5 28 1 0
75
+ 6 29 1 0
76
+ 6 30 1 0
77
+ 7 31 1 0
78
+ 7 32 1 0
79
+ 8 33 1 0
80
+ 8 34 1 0
81
+ 9 35 1 0
82
+ 14 36 1 0
83
+ 15 37 1 0
84
+ 16 38 1 0
85
+ 17 39 1 0
86
+ 21 40 1 0
87
+ M END
88
+ > <_TriposChargeType> (1)
89
+ GAST_HUCK
90
+
91
+ $$$$
6agt/6agt_input_conf_8.sdf ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6agt_ligand
2
+ RDKit 3D
3
+
4
+ 40 42 0 0 0 0 0 0 0 0999 V2000
5
+ 3.9239 1.0670 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -3.2097 0.0147 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -2.0474 0.8497 -1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -3.3393 0.1089 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -4.6197 -0.5672 1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -5.0829 -1.7300 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.9151 -2.4152 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -3.1398 -1.4553 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -0.7447 0.4269 -0.7623 N 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 0.3999 0.7943 -1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 0.3997 1.4121 -2.4958 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.6836 0.4428 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 2.7143 1.3603 -0.8838 O 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 4.9419 2.0097 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 6.1955 1.7676 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 6.4313 0.5847 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 5.4138 -0.3602 0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 4.1618 -0.1123 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 3.0690 -1.0871 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 3.1916 -2.1394 1.1309 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.7942 -0.7370 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -4.1265 0.4466 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -2.0540 0.8087 -2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.1668 1.9016 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -3.3314 1.1550 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -2.4787 -0.3749 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -5.4291 0.1705 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -4.4522 -0.9204 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -5.6396 -2.4516 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -5.7831 -1.3566 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -4.2707 -3.2692 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -3.2353 -2.8215 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -2.1036 -1.8079 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -3.5405 -1.5178 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.6580 0.1797 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 4.7619 2.9304 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 6.9905 2.5019 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 7.4089 0.3985 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 5.5972 -1.2827 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 1.0045 -1.4747 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 13 1 1 0
46
+ 1 14 2 0
47
+ 1 18 1 0
48
+ 3 2 1 0
49
+ 2 4 1 0
50
+ 2 8 1 0
51
+ 9 3 1 0
52
+ 4 5 1 0
53
+ 5 6 1 0
54
+ 7 6 1 0
55
+ 8 7 1 0
56
+ 10 9 1 0
57
+ 10 11 2 0
58
+ 12 10 1 0
59
+ 12 13 1 0
60
+ 12 21 2 0
61
+ 14 15 1 0
62
+ 15 16 2 0
63
+ 16 17 1 0
64
+ 17 18 2 0
65
+ 18 19 1 0
66
+ 19 20 2 0
67
+ 19 21 1 0
68
+ 2 22 1 0
69
+ 3 23 1 0
70
+ 3 24 1 0
71
+ 4 25 1 0
72
+ 4 26 1 0
73
+ 5 27 1 0
74
+ 5 28 1 0
75
+ 6 29 1 0
76
+ 6 30 1 0
77
+ 7 31 1 0
78
+ 7 32 1 0
79
+ 8 33 1 0
80
+ 8 34 1 0
81
+ 9 35 1 0
82
+ 14 36 1 0
83
+ 15 37 1 0
84
+ 16 38 1 0
85
+ 17 39 1 0
86
+ 21 40 1 0
87
+ M END
88
+ > <_TriposChargeType> (1)
89
+ GAST_HUCK
90
+
91
+ $$$$
6agt/6agt_input_conf_9.sdf ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6agt_ligand
2
+ RDKit 3D
3
+
4
+ 40 42 0 0 0 0 0 0 0 0999 V2000
5
+ 3.3872 0.9129 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -2.7016 -0.1260 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -1.8041 0.3742 -1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -4.1495 -0.2716 -1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -5.0882 -0.7239 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -5.0156 0.2054 1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -3.5840 0.3582 1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -2.6403 0.8114 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -0.4009 0.3780 -1.3264 N 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 0.3736 -0.7565 -1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -0.0273 -1.8386 -1.7972 O 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 1.7707 -0.5480 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 2.1103 0.7158 -0.4247 O 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 3.7097 2.1899 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 4.9943 2.4509 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 5.9552 1.4378 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 5.6340 0.1599 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 4.3471 -0.0964 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 3.9792 -1.4333 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 4.7705 -2.3663 -0.4375 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 2.6018 -1.5989 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -2.3486 -1.1171 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -1.9306 -0.2625 -2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.0680 1.3987 -1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -4.5034 0.6860 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -4.1924 -0.9970 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -4.8249 -1.7435 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -6.1169 -0.7596 -0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -5.4140 1.1904 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -5.6495 -0.1839 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -3.2350 -0.5993 2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -3.5576 1.0819 2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ -2.9043 1.8327 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -1.6196 0.8519 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.0022 1.2140 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 2.9669 2.9830 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 5.2482 3.4461 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 6.9550 1.6435 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 6.3819 -0.6302 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 2.3190 -2.5797 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 13 1 1 0
46
+ 1 14 2 0
47
+ 1 18 1 0
48
+ 3 2 1 0
49
+ 2 4 1 0
50
+ 2 8 1 0
51
+ 9 3 1 0
52
+ 4 5 1 0
53
+ 5 6 1 0
54
+ 7 6 1 0
55
+ 8 7 1 0
56
+ 10 9 1 0
57
+ 10 11 2 0
58
+ 12 10 1 0
59
+ 12 13 1 0
60
+ 12 21 2 0
61
+ 14 15 1 0
62
+ 15 16 2 0
63
+ 16 17 1 0
64
+ 17 18 2 0
65
+ 18 19 1 0
66
+ 19 20 2 0
67
+ 19 21 1 0
68
+ 2 22 1 0
69
+ 3 23 1 0
70
+ 3 24 1 0
71
+ 4 25 1 0
72
+ 4 26 1 0
73
+ 5 27 1 0
74
+ 5 28 1 0
75
+ 6 29 1 0
76
+ 6 30 1 0
77
+ 7 31 1 0
78
+ 7 32 1 0
79
+ 8 33 1 0
80
+ 8 34 1 0
81
+ 9 35 1 0
82
+ 14 36 1 0
83
+ 15 37 1 0
84
+ 16 38 1 0
85
+ 17 39 1 0
86
+ 21 40 1 0
87
+ M END
88
+ > <_TriposChargeType> (1)
89
+ GAST_HUCK
90
+
91
+ $$$$
6ahs/6ahs_input_conf_0.sdf ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6ahs_ligand
2
+ RDKit 3D
3
+
4
+ 44 47 0 0 0 0 0 0 0 0999 V2000
5
+ 3.3246 1.3544 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 3.1127 1.2360 -2.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -2.5608 1.5068 0.6055 C 0 0 1 0 0 0 0 0 0 0 0 0
8
+ -4.0665 0.6953 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -1.4761 -4.1214 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 3.2655 0.2426 2.1240 O 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 2.6165 1.2945 1.3655 S 0 0 0 0 0 6 0 0 0 0 0 0
12
+ 2.5214 2.6578 1.8547 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 2.5308 1.1913 -1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 4.6981 1.5846 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 5.7657 1.8488 0.9400 Cl 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 5.2700 1.6274 -1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 4.4809 1.4502 -2.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 1.0010 0.7716 1.1855 N 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -0.0562 1.6391 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.6091 -0.5181 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.3184 -1.7301 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -0.7678 -0.4516 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -1.4379 -1.6443 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -0.7416 -2.8594 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 0.6221 -2.8912 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -1.1896 0.9166 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -2.9739 1.4088 -0.8299 N 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -3.6820 0.8431 1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -4.4859 0.2184 0.4046 N 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -4.8332 0.3997 -2.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.4932 1.1062 -3.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -2.5213 2.5720 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -2.3013 -3.9150 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.8792 -4.5810 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -0.8117 -4.8383 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 1.4567 1.0341 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 6.3373 1.8045 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 4.9331 1.4865 -3.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 0.0755 2.6999 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 2.3819 -1.7916 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.5023 -1.6201 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 1.1672 -3.8326 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -4.2768 1.6042 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -3.3247 0.1146 2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -5.4804 0.1124 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -4.4211 0.9589 -2.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -4.7731 -0.6709 -2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -5.8815 0.6769 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 7 1 1 0
50
+ 1 9 1 0
51
+ 1 10 2 0
52
+ 9 2 2 0
53
+ 2 13 1 0
54
+ 22 3 1 0
55
+ 3 23 1 0
56
+ 3 24 1 0
57
+ 23 4 2 0
58
+ 4 25 1 0
59
+ 4 26 1 0
60
+ 20 5 1 0
61
+ 7 6 2 0
62
+ 7 8 2 0
63
+ 14 7 1 0
64
+ 10 11 1 0
65
+ 10 12 1 0
66
+ 12 13 2 0
67
+ 15 14 1 0
68
+ 16 14 1 0
69
+ 22 15 2 0
70
+ 16 17 1 0
71
+ 18 16 2 0
72
+ 17 21 2 0
73
+ 19 18 1 0
74
+ 18 22 1 0
75
+ 19 20 2 0
76
+ 20 21 1 0
77
+ 24 25 1 0
78
+ 2 27 1 0
79
+ 3 28 1 1
80
+ 5 29 1 0
81
+ 5 30 1 0
82
+ 5 31 1 0
83
+ 9 32 1 0
84
+ 12 33 1 0
85
+ 13 34 1 0
86
+ 15 35 1 0
87
+ 17 36 1 0
88
+ 19 37 1 0
89
+ 21 38 1 0
90
+ 24 39 1 0
91
+ 24 40 1 0
92
+ 25 41 1 0
93
+ 26 42 1 0
94
+ 26 43 1 0
95
+ 26 44 1 0
96
+ M END
97
+ > <_TriposChargeType> (1)
98
+ GAST_HUCK
99
+
100
+ $$$$
6ahs/6ahs_input_conf_1.sdf ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6ahs_ligand
2
+ RDKit 3D
3
+
4
+ 44 47 0 0 0 0 0 0 0 0999 V2000
5
+ 3.0092 1.4374 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 3.7888 1.1605 2.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -2.6499 0.2033 1.1734 C 0 0 1 0 0 0 0 0 0 0 0 0
8
+ -3.4820 2.2473 1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -0.3151 -4.9911 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 2.2146 0.4789 -2.5917 O 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 1.7380 1.3111 -1.5032 S 0 0 0 0 0 6 0 0 0 0 0 0
12
+ 1.2039 2.6425 -1.7215 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 2.7684 1.0693 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 4.2684 1.9235 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 4.6677 2.4596 -2.2371 Cl 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 5.2831 2.0123 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 5.0460 1.6272 1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 0.4622 0.4182 -0.8029 N 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -0.6222 1.0081 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.4718 -0.9440 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.3723 -1.9606 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -0.6794 -1.2178 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -0.9337 -2.5531 0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -0.0532 -3.5810 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.0923 -3.2722 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -1.3689 0.0213 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -2.5913 1.4694 1.9760 N 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -3.8955 0.3303 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -4.1727 1.7480 0.3490 N 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -3.7573 3.6223 1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.5988 0.8671 3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -2.7863 -0.6344 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -1.3894 -5.2030 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 0.1543 -5.7107 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 0.0827 -5.1463 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 1.8005 0.7143 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 6.2677 2.3863 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 5.8403 1.6996 2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.7838 2.0783 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 2.2663 -1.7590 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -1.8131 -2.7862 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 1.7892 -4.0607 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -3.7305 0.0062 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -4.7356 -0.2299 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -5.1190 2.0699 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -3.6015 4.3499 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -3.0931 3.8570 2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -4.7968 3.6812 2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 7 1 1 0
50
+ 1 9 1 0
51
+ 1 10 2 0
52
+ 9 2 2 0
53
+ 2 13 1 0
54
+ 22 3 1 0
55
+ 3 23 1 0
56
+ 3 24 1 0
57
+ 23 4 2 0
58
+ 4 25 1 0
59
+ 4 26 1 0
60
+ 20 5 1 0
61
+ 7 6 2 0
62
+ 7 8 2 0
63
+ 14 7 1 0
64
+ 10 11 1 0
65
+ 10 12 1 0
66
+ 12 13 2 0
67
+ 15 14 1 0
68
+ 16 14 1 0
69
+ 22 15 2 0
70
+ 16 17 1 0
71
+ 18 16 2 0
72
+ 17 21 2 0
73
+ 19 18 1 0
74
+ 18 22 1 0
75
+ 19 20 2 0
76
+ 20 21 1 0
77
+ 24 25 1 0
78
+ 2 27 1 0
79
+ 3 28 1 1
80
+ 5 29 1 0
81
+ 5 30 1 0
82
+ 5 31 1 0
83
+ 9 32 1 0
84
+ 12 33 1 0
85
+ 13 34 1 0
86
+ 15 35 1 0
87
+ 17 36 1 0
88
+ 19 37 1 0
89
+ 21 38 1 0
90
+ 24 39 1 0
91
+ 24 40 1 0
92
+ 25 41 1 0
93
+ 26 42 1 0
94
+ 26 43 1 0
95
+ 26 44 1 0
96
+ M END
97
+ > <_TriposChargeType> (1)
98
+ GAST_HUCK
99
+
100
+ $$$$
6ahs/6ahs_input_conf_2.sdf ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6ahs_ligand
2
+ RDKit 3D
3
+
4
+ 44 47 0 0 0 0 0 0 0 0999 V2000
5
+ 3.4702 1.2671 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 4.0969 0.0300 2.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -2.4238 1.3530 1.2531 C 0 0 1 0 0 0 0 0 0 0 0 0
8
+ -4.3645 0.2882 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -1.5114 -3.9620 -0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 2.1104 3.3120 -0.8249 O 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 2.2446 1.8895 -1.0801 S 0 0 0 0 0 6 0 0 0 0 0 0
12
+ 2.5053 1.3529 -2.4017 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 3.1114 0.5171 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 4.8199 1.5422 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 5.3795 2.4901 -1.5411 Cl 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 5.7987 1.0494 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 5.4389 0.2942 1.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 0.7490 1.2075 -0.6162 N 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -0.1671 1.8722 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.3879 -0.1114 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.0146 -1.1837 -1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -0.8427 -0.2651 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -1.4604 -1.5357 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -0.8560 -2.6121 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 0.3784 -2.4283 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -1.1977 0.9981 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -3.6566 1.1690 0.4275 N 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.6292 0.5224 2.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -3.8192 -0.2389 2.2205 N 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -5.7118 -0.1469 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.8158 -0.5576 2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -2.3646 2.4136 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -1.3176 -4.4883 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -2.5978 -3.8716 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -1.1285 -4.5639 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 2.0784 0.2913 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 6.8512 1.2558 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 6.2065 -0.0844 2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.0349 2.9182 0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 1.9637 -1.0679 -1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.4185 -1.6787 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 0.8585 -3.2595 -1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -2.8318 1.1810 3.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -1.7868 -0.1294 2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -4.4443 -0.4989 2.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -6.0780 0.5333 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -5.6338 -1.1549 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -6.4188 -0.1587 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 7 1 1 0
50
+ 1 9 1 0
51
+ 1 10 2 0
52
+ 9 2 2 0
53
+ 2 13 1 0
54
+ 22 3 1 0
55
+ 3 23 1 0
56
+ 3 24 1 0
57
+ 23 4 2 0
58
+ 4 25 1 0
59
+ 4 26 1 0
60
+ 20 5 1 0
61
+ 7 6 2 0
62
+ 7 8 2 0
63
+ 14 7 1 0
64
+ 10 11 1 0
65
+ 10 12 1 0
66
+ 12 13 2 0
67
+ 15 14 1 0
68
+ 16 14 1 0
69
+ 22 15 2 0
70
+ 16 17 1 0
71
+ 18 16 2 0
72
+ 17 21 2 0
73
+ 19 18 1 0
74
+ 18 22 1 0
75
+ 19 20 2 0
76
+ 20 21 1 0
77
+ 24 25 1 0
78
+ 2 27 1 0
79
+ 3 28 1 1
80
+ 5 29 1 0
81
+ 5 30 1 0
82
+ 5 31 1 0
83
+ 9 32 1 0
84
+ 12 33 1 0
85
+ 13 34 1 0
86
+ 15 35 1 0
87
+ 17 36 1 0
88
+ 19 37 1 0
89
+ 21 38 1 0
90
+ 24 39 1 0
91
+ 24 40 1 0
92
+ 25 41 1 0
93
+ 26 42 1 0
94
+ 26 43 1 0
95
+ 26 44 1 0
96
+ M END
97
+ > <_TriposChargeType> (1)
98
+ GAST_HUCK
99
+
100
+ $$$$
6ahs/6ahs_input_conf_3.sdf ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6ahs_ligand
2
+ RDKit 3D
3
+
4
+ 44 47 0 0 0 0 0 0 0 0999 V2000
5
+ 3.0963 1.5894 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 3.7375 3.6849 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -2.4485 0.6360 0.1867 C 0 0 1 0 0 0 0 0 0 0 0 0
8
+ -3.2372 2.5973 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -1.4112 -4.9482 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 2.4721 1.7061 2.4034 O 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 2.6609 0.7230 1.3502 S 0 0 0 0 0 6 0 0 0 0 0 0
12
+ 3.5814 -0.3843 1.5120 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 3.3860 2.9576 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 3.1693 0.9495 -1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 2.8438 -0.7266 -1.6373 Cl 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 3.5308 1.6918 -2.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 3.8121 3.0525 -2.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 1.0985 0.1094 1.0645 N 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 0.0500 0.9392 0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.7004 -1.2108 1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.3768 -2.4155 1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -0.6633 -1.2006 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -1.3554 -2.4305 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -0.6879 -3.6370 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 0.6667 -3.6149 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -1.0707 0.1630 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -2.6292 2.0842 0.5428 N 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.7435 0.5386 -1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -3.4896 1.7620 -1.5572 N 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -3.5810 4.0546 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 3.9548 4.7417 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -3.1963 0.0665 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -2.4810 -4.8057 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.3100 -5.4995 1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -0.9976 -5.5467 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 3.3380 3.4670 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 3.6036 1.2123 -3.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 4.0928 3.6158 -3.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 0.1661 2.0145 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 2.4302 -2.4439 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.4132 -2.4386 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 1.1946 -4.5452 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -3.3362 -0.3473 -1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -1.8294 0.5359 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -3.4689 2.1638 -2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -2.7536 4.6003 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -4.4820 4.2067 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -3.7436 4.4389 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 7 1 1 0
50
+ 1 9 1 0
51
+ 1 10 2 0
52
+ 9 2 2 0
53
+ 2 13 1 0
54
+ 22 3 1 0
55
+ 3 23 1 0
56
+ 3 24 1 0
57
+ 23 4 2 0
58
+ 4 25 1 0
59
+ 4 26 1 0
60
+ 20 5 1 0
61
+ 7 6 2 0
62
+ 7 8 2 0
63
+ 14 7 1 0
64
+ 10 11 1 0
65
+ 10 12 1 0
66
+ 12 13 2 0
67
+ 15 14 1 0
68
+ 16 14 1 0
69
+ 22 15 2 0
70
+ 16 17 1 0
71
+ 18 16 2 0
72
+ 17 21 2 0
73
+ 19 18 1 0
74
+ 18 22 1 0
75
+ 19 20 2 0
76
+ 20 21 1 0
77
+ 24 25 1 0
78
+ 2 27 1 0
79
+ 3 28 1 1
80
+ 5 29 1 0
81
+ 5 30 1 0
82
+ 5 31 1 0
83
+ 9 32 1 0
84
+ 12 33 1 0
85
+ 13 34 1 0
86
+ 15 35 1 0
87
+ 17 36 1 0
88
+ 19 37 1 0
89
+ 21 38 1 0
90
+ 24 39 1 0
91
+ 24 40 1 0
92
+ 25 41 1 0
93
+ 26 42 1 0
94
+ 26 43 1 0
95
+ 26 44 1 0
96
+ M END
97
+ > <_TriposChargeType> (1)
98
+ GAST_HUCK
99
+
100
+ $$$$
6ahs/6ahs_input_conf_4.sdf ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6ahs_ligand
2
+ RDKit 3D
3
+
4
+ 44 47 0 0 0 0 0 0 0 0999 V2000
5
+ 3.3596 1.1958 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 5.6650 0.5271 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -2.6670 0.5512 0.7699 C 0 0 1 0 0 0 0 0 0 0 0 0
8
+ -4.0689 2.2495 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -0.2254 -4.5478 1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 1.6146 2.5962 -1.8718 O 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 1.9736 1.2149 -1.6146 S 0 0 0 0 0 6 0 0 0 0 0 0
12
+ 2.2424 0.2951 -2.7073 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 4.5417 0.5843 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 3.3165 1.7732 0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 1.9516 2.6027 1.3984 Cl 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 4.4504 1.7086 1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 5.6179 1.0856 1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 0.6810 0.5012 -0.7709 N 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -0.4963 1.1413 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.6700 -0.7925 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.6009 -1.8423 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -0.5550 -0.9444 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -0.8381 -2.1792 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 0.0938 -3.2277 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.2904 -3.0540 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -1.2930 0.2811 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -2.8765 2.0184 0.9975 N 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -3.7871 0.1136 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -4.7403 1.1930 -0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -4.6566 3.6259 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 6.5769 0.0504 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -2.7923 0.0524 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -0.7256 -5.2012 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -0.8786 -4.4141 2.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 0.6865 -5.0410 1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 4.5994 0.1480 -1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 4.4338 2.1526 2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 6.4920 1.0457 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.6730 2.1624 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 2.5363 -1.7448 -0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -1.7817 -2.3162 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 2.0047 -3.8734 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -4.2186 -0.8512 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -3.4464 0.0619 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -5.3495 1.3963 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -4.1952 4.2327 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -5.7350 3.5712 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -4.4746 4.0939 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 7 1 1 0
50
+ 1 9 1 0
51
+ 1 10 2 0
52
+ 9 2 2 0
53
+ 2 13 1 0
54
+ 22 3 1 0
55
+ 3 23 1 0
56
+ 3 24 1 0
57
+ 23 4 2 0
58
+ 4 25 1 0
59
+ 4 26 1 0
60
+ 20 5 1 0
61
+ 7 6 2 0
62
+ 7 8 2 0
63
+ 14 7 1 0
64
+ 10 11 1 0
65
+ 10 12 1 0
66
+ 12 13 2 0
67
+ 15 14 1 0
68
+ 16 14 1 0
69
+ 22 15 2 0
70
+ 16 17 1 0
71
+ 18 16 2 0
72
+ 17 21 2 0
73
+ 19 18 1 0
74
+ 18 22 1 0
75
+ 19 20 2 0
76
+ 20 21 1 0
77
+ 24 25 1 0
78
+ 2 27 1 0
79
+ 3 28 1 1
80
+ 5 29 1 0
81
+ 5 30 1 0
82
+ 5 31 1 0
83
+ 9 32 1 0
84
+ 12 33 1 0
85
+ 13 34 1 0
86
+ 15 35 1 0
87
+ 17 36 1 0
88
+ 19 37 1 0
89
+ 21 38 1 0
90
+ 24 39 1 0
91
+ 24 40 1 0
92
+ 25 41 1 0
93
+ 26 42 1 0
94
+ 26 43 1 0
95
+ 26 44 1 0
96
+ M END
97
+ > <_TriposChargeType> (1)
98
+ GAST_HUCK
99
+
100
+ $$$$
6ahs/6ahs_input_conf_5.sdf ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6ahs_ligand
2
+ RDKit 3D
3
+
4
+ 44 47 0 0 0 0 0 0 0 0999 V2000
5
+ 3.5931 1.1101 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 5.4772 0.0966 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -2.5021 1.5553 0.8116 C 0 0 1 0 0 0 0 0 0 0 0 0
8
+ -4.0826 0.8436 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -1.3495 -3.8914 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 3.1536 0.2752 2.4691 O 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 2.6839 1.2804 1.5307 S 0 0 0 0 0 6 0 0 0 0 0 0
12
+ 2.6562 2.6847 1.8935 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 4.7278 0.2807 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 3.2294 1.7759 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 1.9019 2.8666 -1.2735 Cl 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 3.9886 1.5821 -2.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 5.1047 0.7438 -2.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 1.0849 0.8194 1.1778 N 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 0.0100 1.6561 1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.7043 -0.4294 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.4243 -1.6173 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -0.6757 -0.3468 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -1.3354 -1.4909 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -0.6266 -2.6763 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 0.7378 -2.7319 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -1.1157 0.9758 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -3.0054 1.5794 -0.5972 N 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -3.5599 0.7970 1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -4.4245 0.2580 0.6139 N 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -4.9352 0.6739 -1.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 6.3525 -0.5496 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -2.4620 2.5935 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -2.1959 -3.6078 -1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.7210 -4.4813 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -0.6862 -4.5178 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 5.0379 -0.2298 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 3.7174 2.0911 -3.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 5.6866 0.6042 -3.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 0.1283 2.6740 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 2.4855 -1.6965 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.4025 -1.4511 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 1.2892 -3.6563 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -3.1466 0.0075 2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -4.1264 1.4950 2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -5.4075 0.1356 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -5.3310 -0.3445 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -4.3499 0.8677 -2.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -5.7685 1.3801 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 7 1 1 0
50
+ 1 9 1 0
51
+ 1 10 2 0
52
+ 9 2 2 0
53
+ 2 13 1 0
54
+ 22 3 1 0
55
+ 3 23 1 0
56
+ 3 24 1 0
57
+ 23 4 2 0
58
+ 4 25 1 0
59
+ 4 26 1 0
60
+ 20 5 1 0
61
+ 7 6 2 0
62
+ 7 8 2 0
63
+ 14 7 1 0
64
+ 10 11 1 0
65
+ 10 12 1 0
66
+ 12 13 2 0
67
+ 15 14 1 0
68
+ 16 14 1 0
69
+ 22 15 2 0
70
+ 16 17 1 0
71
+ 18 16 2 0
72
+ 17 21 2 0
73
+ 19 18 1 0
74
+ 18 22 1 0
75
+ 19 20 2 0
76
+ 20 21 1 0
77
+ 24 25 1 0
78
+ 2 27 1 0
79
+ 3 28 1 1
80
+ 5 29 1 0
81
+ 5 30 1 0
82
+ 5 31 1 0
83
+ 9 32 1 0
84
+ 12 33 1 0
85
+ 13 34 1 0
86
+ 15 35 1 0
87
+ 17 36 1 0
88
+ 19 37 1 0
89
+ 21 38 1 0
90
+ 24 39 1 0
91
+ 24 40 1 0
92
+ 25 41 1 0
93
+ 26 42 1 0
94
+ 26 43 1 0
95
+ 26 44 1 0
96
+ M END
97
+ > <_TriposChargeType> (1)
98
+ GAST_HUCK
99
+
100
+ $$$$
6ahs/6ahs_input_conf_6.sdf ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6ahs_ligand
2
+ RDKit 3D
3
+
4
+ 44 47 0 0 0 0 0 0 0 0999 V2000
5
+ 3.0595 1.3958 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 3.0408 0.8389 -2.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -2.8092 0.3530 0.3792 C 0 0 1 0 0 0 0 0 0 0 0 0
8
+ -4.0192 2.0352 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -0.5561 -4.8856 0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 1.8756 2.8306 1.4541 O 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 2.2699 1.4548 1.2171 S 0 0 0 0 0 6 0 0 0 0 0 0
12
+ 3.0689 0.6976 2.1611 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 2.3950 0.8824 -1.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 4.3641 1.8852 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 5.2640 2.5833 0.8009 Cl 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 5.0008 1.8367 -1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 4.3432 1.3121 -2.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 0.8096 0.5799 1.0797 N 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -0.3974 1.1754 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.7093 -0.7954 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.6582 -1.8253 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -0.6428 -1.0695 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -1.0528 -2.4173 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -0.1197 -3.4562 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.2231 -3.1490 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -1.3421 0.1812 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -3.2378 1.7730 0.5997 N 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -3.2014 0.0250 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -4.1915 1.0464 -1.3471 N 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -4.6468 3.3828 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 2.5244 0.4369 -3.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -3.3824 -0.2741 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -1.5866 -5.0155 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 0.0744 -5.5486 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -0.4940 -5.1930 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 1.3750 0.5132 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 6.0157 2.2134 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 4.8461 1.2800 -3.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.5075 2.2539 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 2.7078 -1.6238 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.0983 -2.6522 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 1.9559 -3.9488 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -3.6213 -0.9805 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -2.3588 0.1293 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -4.3315 1.3315 -2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -4.7756 3.8661 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -3.9971 4.0016 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -5.6213 3.2832 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 7 1 1 0
50
+ 1 9 1 0
51
+ 1 10 2 0
52
+ 9 2 2 0
53
+ 2 13 1 0
54
+ 22 3 1 0
55
+ 3 23 1 0
56
+ 3 24 1 0
57
+ 23 4 2 0
58
+ 4 25 1 0
59
+ 4 26 1 0
60
+ 20 5 1 0
61
+ 7 6 2 0
62
+ 7 8 2 0
63
+ 14 7 1 0
64
+ 10 11 1 0
65
+ 10 12 1 0
66
+ 12 13 2 0
67
+ 15 14 1 0
68
+ 16 14 1 0
69
+ 22 15 2 0
70
+ 16 17 1 0
71
+ 18 16 2 0
72
+ 17 21 2 0
73
+ 19 18 1 0
74
+ 18 22 1 0
75
+ 19 20 2 0
76
+ 20 21 1 0
77
+ 24 25 1 0
78
+ 2 27 1 0
79
+ 3 28 1 1
80
+ 5 29 1 0
81
+ 5 30 1 0
82
+ 5 31 1 0
83
+ 9 32 1 0
84
+ 12 33 1 0
85
+ 13 34 1 0
86
+ 15 35 1 0
87
+ 17 36 1 0
88
+ 19 37 1 0
89
+ 21 38 1 0
90
+ 24 39 1 0
91
+ 24 40 1 0
92
+ 25 41 1 0
93
+ 26 42 1 0
94
+ 26 43 1 0
95
+ 26 44 1 0
96
+ M END
97
+ > <_TriposChargeType> (1)
98
+ GAST_HUCK
99
+
100
+ $$$$
6ahs/6ahs_input_conf_7.sdf ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6ahs_ligand
2
+ RDKit 3D
3
+
4
+ 44 47 0 0 0 0 0 0 0 0999 V2000
5
+ 3.6245 1.1254 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 5.6756 -0.1621 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -2.4679 1.6310 0.6851 C 0 0 1 0 0 0 0 0 0 0 0 0
8
+ -4.3581 0.4763 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -1.2765 -3.9365 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 2.4071 3.2990 -0.8773 O 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 2.4307 1.8765 -1.1610 S 0 0 0 0 0 6 0 0 0 0 0 0
12
+ 2.6453 1.3785 -2.5085 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 4.7074 0.4596 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 3.5304 1.1889 1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 2.2871 2.0221 2.1548 Cl 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 4.5085 0.5600 2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 5.5740 -0.1155 1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 0.9173 1.2478 -0.7064 N 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -0.1175 2.0195 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.5847 -0.0881 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.2826 -1.2356 -1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -0.7120 -0.1614 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -1.3066 -1.4362 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -0.6132 -2.5948 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 0.6638 -2.4804 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -1.1556 1.1780 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -3.6025 1.2372 -0.2067 N 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -2.7902 1.0619 2.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -3.9290 0.2100 1.8094 N 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -5.6445 -0.0903 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 6.5101 -0.6794 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -2.4620 2.7272 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -1.8403 -4.1502 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -0.5352 -4.7280 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -1.9609 -3.9653 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 4.8068 0.4180 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 4.4514 0.5977 3.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 6.3282 -0.5973 2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.0353 3.0987 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 2.2692 -1.1794 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.3166 -1.5191 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 1.1941 -3.3709 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -3.0898 1.8665 2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -1.9676 0.5016 2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -4.6248 0.0839 2.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -5.8509 0.2777 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -5.5744 -1.1816 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -6.4625 0.2013 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 7 1 1 0
50
+ 1 9 1 0
51
+ 1 10 2 0
52
+ 9 2 2 0
53
+ 2 13 1 0
54
+ 22 3 1 0
55
+ 3 23 1 0
56
+ 3 24 1 0
57
+ 23 4 2 0
58
+ 4 25 1 0
59
+ 4 26 1 0
60
+ 20 5 1 0
61
+ 7 6 2 0
62
+ 7 8 2 0
63
+ 14 7 1 0
64
+ 10 11 1 0
65
+ 10 12 1 0
66
+ 12 13 2 0
67
+ 15 14 1 0
68
+ 16 14 1 0
69
+ 22 15 2 0
70
+ 16 17 1 0
71
+ 18 16 2 0
72
+ 17 21 2 0
73
+ 19 18 1 0
74
+ 18 22 1 0
75
+ 19 20 2 0
76
+ 20 21 1 0
77
+ 24 25 1 0
78
+ 2 27 1 0
79
+ 3 28 1 1
80
+ 5 29 1 0
81
+ 5 30 1 0
82
+ 5 31 1 0
83
+ 9 32 1 0
84
+ 12 33 1 0
85
+ 13 34 1 0
86
+ 15 35 1 0
87
+ 17 36 1 0
88
+ 19 37 1 0
89
+ 21 38 1 0
90
+ 24 39 1 0
91
+ 24 40 1 0
92
+ 25 41 1 0
93
+ 26 42 1 0
94
+ 26 43 1 0
95
+ 26 44 1 0
96
+ M END
97
+ > <_TriposChargeType> (1)
98
+ GAST_HUCK
99
+
100
+ $$$$
6ahs/6ahs_input_conf_8.sdf ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6ahs_ligand
2
+ RDKit 3D
3
+
4
+ 44 47 0 0 0 0 0 0 0 0999 V2000
5
+ 3.3285 1.2471 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 5.4993 0.5545 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -2.7659 0.3988 0.3315 C 0 0 1 0 0 0 0 0 0 0 0 0
8
+ -4.0545 2.2010 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -0.3627 -4.7434 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 2.8650 0.7379 2.5048 O 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 2.2742 1.4516 1.3859 S 0 0 0 0 0 6 0 0 0 0 0 0
12
+ 1.9279 2.8565 1.4835 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 4.6234 0.7486 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.9248 1.5757 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 1.3892 2.2473 -1.7189 Cl 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 3.8131 1.3757 -2.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 5.0926 0.8642 -2.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 0.8447 0.5977 1.0419 N 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -0.3887 1.1819 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.7794 -0.7512 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.7518 -1.7656 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -0.5615 -1.0118 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -0.9293 -2.3276 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 0.0297 -3.3521 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.3563 -3.0587 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -1.2990 0.2146 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -3.3022 1.5654 1.1059 N 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -3.0848 0.6980 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -4.1262 1.6970 -1.0252 N 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -4.7595 3.4677 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 6.4996 0.1659 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -3.3156 -0.4913 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 0.2697 -5.4880 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.3981 -4.9562 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -0.2639 -4.8590 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 4.9618 0.5073 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 3.5162 1.6257 -3.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 5.7736 0.7173 -2.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ -0.5320 2.2347 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 2.7866 -1.5778 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -1.9641 -2.5503 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 2.1062 -3.8482 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -3.4390 -0.1913 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -2.2269 1.1162 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -4.2249 2.3655 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -5.7073 3.5414 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -4.9545 3.4894 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -4.1278 4.3192 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 7 1 1 0
50
+ 1 9 1 0
51
+ 1 10 2 0
52
+ 9 2 2 0
53
+ 2 13 1 0
54
+ 22 3 1 0
55
+ 3 23 1 0
56
+ 3 24 1 0
57
+ 23 4 2 0
58
+ 4 25 1 0
59
+ 4 26 1 0
60
+ 20 5 1 0
61
+ 7 6 2 0
62
+ 7 8 2 0
63
+ 14 7 1 0
64
+ 10 11 1 0
65
+ 10 12 1 0
66
+ 12 13 2 0
67
+ 15 14 1 0
68
+ 16 14 1 0
69
+ 22 15 2 0
70
+ 16 17 1 0
71
+ 18 16 2 0
72
+ 17 21 2 0
73
+ 19 18 1 0
74
+ 18 22 1 0
75
+ 19 20 2 0
76
+ 20 21 1 0
77
+ 24 25 1 0
78
+ 2 27 1 0
79
+ 3 28 1 1
80
+ 5 29 1 0
81
+ 5 30 1 0
82
+ 5 31 1 0
83
+ 9 32 1 0
84
+ 12 33 1 0
85
+ 13 34 1 0
86
+ 15 35 1 0
87
+ 17 36 1 0
88
+ 19 37 1 0
89
+ 21 38 1 0
90
+ 24 39 1 0
91
+ 24 40 1 0
92
+ 25 41 1 0
93
+ 26 42 1 0
94
+ 26 43 1 0
95
+ 26 44 1 0
96
+ M END
97
+ > <_TriposChargeType> (1)
98
+ GAST_HUCK
99
+
100
+ $$$$
6ahs/6ahs_input_conf_9.sdf ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6ahs_ligand
2
+ RDKit 3D
3
+
4
+ 44 47 0 0 0 0 0 0 0 0999 V2000
5
+ 3.1813 1.3789 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 3.9594 3.5763 -1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -2.3235 0.8785 0.3786 C 0 0 1 0 0 0 0 0 0 0 0 0
8
+ -3.3545 2.4288 -0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -1.3719 -3.9961 3.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 2.1907 -0.1300 -2.6068 O 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 2.5539 -0.2028 -1.2006 S 0 0 0 0 0 6 0 0 0 0 0 0
12
+ 3.4645 -1.2186 -0.7127 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 3.4668 2.3146 -1.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 3.4047 1.7048 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 3.1355 0.6241 1.9487 Cl 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 3.8956 2.9763 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 4.1714 3.9082 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 1.0609 -0.3662 -0.3982 N 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 0.0525 0.5430 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 0.6656 -1.3932 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 1.2961 -2.5692 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -0.6292 -1.0602 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -1.2918 -1.9228 1.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -0.6748 -3.1030 2.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 0.6114 -3.4072 1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -1.0119 0.1692 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ -2.2436 2.2811 -0.1534 N 0 0 0 0 0 0 0 0 0 0 0 0
28
+ -3.4743 0.2024 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ -4.2046 1.3542 -0.8846 N 0 0 0 0 0 0 0 0 0 0 0 0
30
+ -3.6650 3.6997 -1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 4.1844 4.2948 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -2.5779 0.9490 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
33
+ -1.0084 -5.0265 3.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ -1.1984 -3.6341 4.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -2.4504 -4.0184 2.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 3.3115 2.0703 -2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 4.0759 3.2478 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 4.5568 4.8902 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 0.1642 1.3947 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 2.2972 -2.8424 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -2.2874 -1.6709 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 1.1074 -4.3112 2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -4.0934 -0.4266 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -3.1140 -0.3957 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -4.7595 1.2403 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
46
+ -3.0031 4.5050 -1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ -3.5217 3.5415 -2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ -4.7036 3.9857 -1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 7 1 1 0
50
+ 1 9 1 0
51
+ 1 10 2 0
52
+ 9 2 2 0
53
+ 2 13 1 0
54
+ 22 3 1 0
55
+ 3 23 1 0
56
+ 3 24 1 0
57
+ 23 4 2 0
58
+ 4 25 1 0
59
+ 4 26 1 0
60
+ 20 5 1 0
61
+ 7 6 2 0
62
+ 7 8 2 0
63
+ 14 7 1 0
64
+ 10 11 1 0
65
+ 10 12 1 0
66
+ 12 13 2 0
67
+ 15 14 1 0
68
+ 16 14 1 0
69
+ 22 15 2 0
70
+ 16 17 1 0
71
+ 18 16 2 0
72
+ 17 21 2 0
73
+ 19 18 1 0
74
+ 18 22 1 0
75
+ 19 20 2 0
76
+ 20 21 1 0
77
+ 24 25 1 0
78
+ 2 27 1 0
79
+ 3 28 1 1
80
+ 5 29 1 0
81
+ 5 30 1 0
82
+ 5 31 1 0
83
+ 9 32 1 0
84
+ 12 33 1 0
85
+ 13 34 1 0
86
+ 15 35 1 0
87
+ 17 36 1 0
88
+ 19 37 1 0
89
+ 21 38 1 0
90
+ 24 39 1 0
91
+ 24 40 1 0
92
+ 25 41 1 0
93
+ 26 42 1 0
94
+ 26 43 1 0
95
+ 26 44 1 0
96
+ M END
97
+ > <_TriposChargeType> (1)
98
+ GAST_HUCK
99
+
100
+ $$$$