Add batch 29
Browse filesThis view is limited to 50 files because it contains too many changes.
See raw diff
- 6s55/6s55_input_conf_0.sdf +50 -50
- 6s55/6s55_input_conf_1.sdf +50 -50
- 6s55/6s55_input_conf_2.sdf +49 -49
- 6s55/6s55_input_conf_3.sdf +50 -50
- 6s55/6s55_input_conf_4.sdf +50 -50
- 6s55/6s55_input_conf_5.sdf +49 -49
- 6s55/6s55_input_conf_6.sdf +50 -50
- 6s55/6s55_input_conf_7.sdf +49 -49
- 6s55/6s55_input_conf_8.sdf +49 -49
- 6s55/6s55_input_conf_9.sdf +49 -49
- 6s56/6s56_input_conf_0.sdf +57 -57
- 6s56/6s56_input_conf_1.sdf +56 -56
- 6s56/6s56_input_conf_2.sdf +57 -57
- 6s56/6s56_input_conf_3.sdf +56 -56
- 6s56/6s56_input_conf_4.sdf +56 -56
- 6s56/6s56_input_conf_5.sdf +57 -57
- 6s56/6s56_input_conf_6.sdf +56 -56
- 6s56/6s56_input_conf_7.sdf +56 -56
- 6s56/6s56_input_conf_8.sdf +57 -57
- 6s56/6s56_input_conf_9.sdf +57 -57
- 6s57/6s57_input_conf_0.sdf +58 -58
- 6s57/6s57_input_conf_1.sdf +58 -58
- 6s57/6s57_input_conf_2.sdf +58 -58
- 6s57/6s57_input_conf_3.sdf +58 -58
- 6s57/6s57_input_conf_4.sdf +58 -58
- 6s57/6s57_input_conf_5.sdf +58 -58
- 6s57/6s57_input_conf_6.sdf +58 -58
- 6s57/6s57_input_conf_7.sdf +58 -58
- 6s57/6s57_input_conf_8.sdf +58 -58
- 6s57/6s57_input_conf_9.sdf +58 -58
- 6s9w/6s9w_input_conf_0.sdf +77 -77
- 6s9w/6s9w_input_conf_1.sdf +79 -79
- 6s9w/6s9w_input_conf_2.sdf +78 -78
- 6s9w/6s9w_input_conf_3.sdf +78 -78
- 6s9w/6s9w_input_conf_4.sdf +79 -79
- 6s9w/6s9w_input_conf_5.sdf +77 -77
- 6s9w/6s9w_input_conf_6.sdf +78 -78
- 6s9w/6s9w_input_conf_7.sdf +78 -78
- 6s9w/6s9w_input_conf_8.sdf +78 -78
- 6s9w/6s9w_input_conf_9.sdf +77 -77
- 6s9x/6s9x_input_conf_0.sdf +90 -90
- 6s9x/6s9x_input_conf_1.sdf +89 -89
- 6s9x/6s9x_input_conf_2.sdf +90 -90
- 6s9x/6s9x_input_conf_3.sdf +89 -89
- 6s9x/6s9x_input_conf_4.sdf +90 -90
- 6s9x/6s9x_input_conf_5.sdf +89 -89
- 6s9x/6s9x_input_conf_6.sdf +88 -88
- 6s9x/6s9x_input_conf_7.sdf +90 -90
- 6s9x/6s9x_input_conf_8.sdf +89 -89
- 6s9x/6s9x_input_conf_9.sdf +88 -88
6s55/6s55_input_conf_0.sdf
CHANGED
|
@@ -2,55 +2,55 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
|
| 7 |
-
4.
|
| 8 |
-
-0.
|
| 9 |
-
-1.
|
| 10 |
-
|
| 11 |
-
5.
|
| 12 |
-
5.
|
| 13 |
-
3.
|
| 14 |
-
|
| 15 |
-
|
| 16 |
-
|
| 17 |
-
|
| 18 |
-
-2.
|
| 19 |
-
-3.
|
| 20 |
-
-
|
| 21 |
-
-4.
|
| 22 |
-
-5.
|
| 23 |
-
-6.
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-1.
|
| 30 |
-
-0.
|
| 31 |
-
0.
|
| 32 |
-
2.
|
| 33 |
-
3.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
4.
|
| 38 |
-
4.
|
| 39 |
-
-0.
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-4.
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-2.
|
| 53 |
-
-0.
|
| 54 |
2 1 1 0
|
| 55 |
1 8 1 0
|
| 56 |
9 2 1 0
|
|
@@ -91,7 +91,7 @@
|
|
| 91 |
6 36 1 0
|
| 92 |
6 37 1 0
|
| 93 |
6 38 1 0
|
| 94 |
-
7 39 1
|
| 95 |
8 40 1 0
|
| 96 |
8 41 1 0
|
| 97 |
14 42 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.9508 2.3801 1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
3.3053 1.0193 1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
4.3469 0.4835 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.0229 -0.8974 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.3054 -0.7805 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
6.8044 1.0226 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
5.6125 0.9163 0.1348 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
5.3831 2.2435 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.1924 0.2793 0.3230 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.6817 -1.3515 0.4486 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 15 |
+
2.4895 -1.8457 -0.9018 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.5914 -2.0330 1.3393 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.0602 -1.2034 1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.2684 -0.4735 -0.3058 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-3.6310 -0.2706 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-4.2246 -0.3195 0.9551 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.3529 0.0116 -1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-5.7188 0.3962 -1.1872 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-6.7603 -0.4755 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-6.7247 -1.6850 -1.2273 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-7.9920 0.3143 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-7.4622 1.6497 -0.6276 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-6.1127 1.6647 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-5.4164 2.6655 -0.8749 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-1.5939 -0.9782 2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-0.5719 -1.2865 2.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
0.7606 -1.4041 2.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
2.0069 -1.7814 3.8888 Br 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
3.9457 2.9642 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
3.3587 2.9452 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
3.8898 0.4467 2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
2.3022 1.1800 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
4.0484 1.2450 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
4.5547 -0.4261 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
0.2700 -0.7475 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
6.6211 1.7601 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
7.7068 1.3225 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
7.0059 0.0588 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
5.8537 0.1468 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
5.6071 3.1006 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
6.0844 2.3045 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-1.9174 -0.3777 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-3.8396 0.8260 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-4.3343 -0.8984 -2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-8.3190 0.0404 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-8.7877 0.2385 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-7.9375 2.4808 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-2.6057 -0.9058 2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-0.8393 -1.4331 3.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
2 1 1 0
|
| 55 |
1 8 1 0
|
| 56 |
9 2 1 0
|
|
|
|
| 91 |
6 36 1 0
|
| 92 |
6 37 1 0
|
| 93 |
6 38 1 0
|
| 94 |
+
7 39 1 1
|
| 95 |
8 40 1 0
|
| 96 |
8 41 1 0
|
| 97 |
14 42 1 0
|
6s55/6s55_input_conf_1.sdf
CHANGED
|
@@ -2,55 +2,55 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
4.
|
| 6 |
-
3.
|
| 7 |
-
4.
|
| 8 |
-
-0.
|
| 9 |
-
-1.
|
| 10 |
-
|
| 11 |
-
5.
|
| 12 |
-
5.
|
| 13 |
-
3.
|
| 14 |
-
|
| 15 |
-
|
| 16 |
-
1.
|
| 17 |
-
|
| 18 |
-
-2.
|
| 19 |
-
-3.
|
| 20 |
-
-
|
| 21 |
-
-4.
|
| 22 |
-
-5.
|
| 23 |
-
-6.
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-1.
|
| 30 |
-
-0.
|
| 31 |
-
0.
|
| 32 |
-
2.
|
| 33 |
-
|
| 34 |
-
4.
|
| 35 |
-
2.
|
| 36 |
-
|
| 37 |
-
4.
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
6.
|
| 44 |
-
6.
|
| 45 |
-
|
| 46 |
-
-2.
|
| 47 |
-
-
|
| 48 |
-
-4.
|
| 49 |
-
-7.
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-2.
|
| 53 |
-
-0.
|
| 54 |
2 1 1 0
|
| 55 |
1 8 1 0
|
| 56 |
9 2 1 0
|
|
@@ -91,7 +91,7 @@
|
|
| 91 |
6 36 1 0
|
| 92 |
6 37 1 0
|
| 93 |
6 38 1 0
|
| 94 |
-
7 39 1
|
| 95 |
8 40 1 0
|
| 96 |
8 41 1 0
|
| 97 |
14 42 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.4238 -0.9694 -1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
3.6038 -0.9742 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
4.2381 1.4592 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.0612 0.3247 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.3058 -0.2935 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
6.3099 0.6266 1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
5.6714 0.9367 -0.2241 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
5.7612 -0.2628 -1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.2450 0.4108 0.2934 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.5190 0.6093 1.8267 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 15 |
+
3.3978 0.0416 2.8215 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.1124 1.9979 1.9337 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.0209 -0.3397 1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.3233 0.4542 0.2779 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-3.6180 0.0395 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-4.0835 -1.0747 0.2083 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.4333 1.1507 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-5.7846 0.7033 -0.9173 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-6.1931 -0.0028 -2.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-5.5200 -0.2678 -2.9979 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-7.6419 -0.4135 -1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-7.9087 0.1937 -0.5273 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-6.7864 0.7940 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-6.7354 1.3142 1.0987 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-1.4652 -1.5910 1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-0.3991 -2.2552 1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
0.8498 -1.6389 2.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
2.1802 -2.7123 2.9755 Br 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
3.8606 -0.4642 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
4.5993 -1.9955 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
2.6840 -1.5377 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
4.1595 -1.4774 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
4.2249 2.2952 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
3.9070 1.8794 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
0.0833 1.3413 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
7.3758 0.4046 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
6.2272 1.4853 1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
5.8495 -0.2354 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
6.2718 1.7485 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
6.5071 -0.9827 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
6.1204 0.0759 -2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-2.0754 1.4004 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-3.9637 1.3992 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-4.4460 2.0283 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-7.7387 -1.4974 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-8.2972 0.0176 -2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-8.7437 0.0747 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-2.4082 -2.1230 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-0.5649 -3.2703 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
2 1 1 0
|
| 55 |
1 8 1 0
|
| 56 |
9 2 1 0
|
|
|
|
| 91 |
6 36 1 0
|
| 92 |
6 37 1 0
|
| 93 |
6 38 1 0
|
| 94 |
+
7 39 1 6
|
| 95 |
8 40 1 0
|
| 96 |
8 41 1 0
|
| 97 |
14 42 1 0
|
6s55/6s55_input_conf_2.sdf
CHANGED
|
@@ -2,55 +2,55 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
|
| 7 |
-
|
| 8 |
-
|
| 9 |
-
-1.
|
| 10 |
-
3.
|
| 11 |
-
|
| 12 |
-
4.
|
| 13 |
-
3.
|
| 14 |
-
2.
|
| 15 |
-
|
| 16 |
-
|
| 17 |
-
|
| 18 |
-
-2.
|
| 19 |
-
-3.
|
| 20 |
-
-
|
| 21 |
-
-4.
|
| 22 |
-
-5.
|
| 23 |
-
-5.
|
| 24 |
-
-5.
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-1.
|
| 30 |
-
-0.
|
| 31 |
-
0.
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
|
| 41 |
-
3.
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-2.
|
| 53 |
-
-0.
|
| 54 |
2 1 1 0
|
| 55 |
1 8 1 0
|
| 56 |
9 2 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.4047 0.3319 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
4.5199 -0.9069 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
2.5649 0.3602 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.5359 -1.1661 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.6856 -0.5808 1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
3.1869 2.5808 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
3.3926 1.6453 -0.7995 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
4.8751 1.3105 -1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.1209 -0.4934 0.4334 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.1192 -1.8113 0.8832 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 15 |
+
2.7750 -2.5801 1.9188 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1.7106 -2.4551 -0.3488 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.7070 -1.0175 1.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.9639 -0.6758 0.9137 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-3.2915 -1.1859 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-2.4983 -1.6012 -1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.7971 -1.1810 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-5.2569 0.1746 -0.8158 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-5.5048 0.7430 -2.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-5.3985 0.2094 -3.1267 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-5.9552 2.1790 -1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-5.9176 2.2473 -0.3726 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-5.4791 1.0709 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-5.2816 0.8873 1.3717 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-1.5881 0.1387 2.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-0.3564 0.2904 3.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
0.8010 -0.2837 2.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
2.4063 0.0303 3.7597 Br 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.4599 0.8285 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.4263 0.0334 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
4.9095 -1.5362 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
4.5526 -1.4821 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
1.5256 0.6286 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
2.5813 -0.1944 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.5861 -1.7551 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
3.5156 2.1311 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
3.7463 3.5118 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
2.1286 2.8420 0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
3.0352 2.1803 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
5.4806 2.2242 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
4.9947 0.8607 -2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-3.7254 -0.2383 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-5.0038 -1.7938 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-5.3161 -1.6135 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-6.9760 2.3393 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-5.2434 2.8902 -2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-6.0991 3.0681 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-2.4676 0.6009 3.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-0.3133 0.8638 4.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
2 1 1 0
|
| 55 |
1 8 1 0
|
| 56 |
9 2 1 0
|
6s55/6s55_input_conf_3.sdf
CHANGED
|
@@ -2,55 +2,55 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
2.
|
| 7 |
-
4.
|
| 8 |
-
-0.
|
| 9 |
-
-1.
|
| 10 |
-
6.
|
| 11 |
-
|
| 12 |
-
4.
|
| 13 |
-
2.
|
| 14 |
-
1.
|
| 15 |
-
|
| 16 |
-
|
| 17 |
-
0.
|
| 18 |
-
-
|
| 19 |
-
-3.
|
| 20 |
-
-2.
|
| 21 |
-
-
|
| 22 |
-
-5.
|
| 23 |
-
-5.
|
| 24 |
-
-5.
|
| 25 |
-
-6.
|
| 26 |
-
-6.
|
| 27 |
-
-5.
|
| 28 |
-
-5.
|
| 29 |
-
-1.
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
2.
|
| 33 |
-
|
| 34 |
-
2.
|
| 35 |
-
2.
|
| 36 |
-
1.
|
| 37 |
-
4.
|
| 38 |
-
4.
|
| 39 |
-
-0.
|
| 40 |
-
|
| 41 |
-
6.
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
4.
|
| 46 |
-
-3.
|
| 47 |
-
-5.
|
| 48 |
-
-5.
|
| 49 |
-
-7.
|
| 50 |
-
-5.
|
| 51 |
-
-6.
|
| 52 |
-
-2.
|
| 53 |
-
|
| 54 |
2 1 1 0
|
| 55 |
1 8 1 0
|
| 56 |
9 2 1 0
|
|
@@ -91,7 +91,7 @@
|
|
| 91 |
6 36 1 0
|
| 92 |
6 37 1 0
|
| 93 |
6 38 1 0
|
| 94 |
-
7 39 1
|
| 95 |
8 40 1 0
|
| 96 |
8 41 1 0
|
| 97 |
14 42 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
2.9083 2.4886 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
2.3582 1.4258 0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
4.3557 0.1511 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.5713 -1.0934 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.5852 -1.2901 1.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
6.5728 1.3592 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
5.1168 1.3776 0.5397 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
4.4171 2.6698 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.9953 0.1001 0.6341 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.9985 -1.1121 -0.0388 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 15 |
+
2.7603 -2.3352 -0.1713 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1.3624 -0.5211 -1.1984 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.7713 -1.3742 1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.9508 -1.0266 1.5994 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-3.5169 -0.4476 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-2.9035 -0.0478 -0.5153 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-5.0450 -0.3622 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-5.5720 0.3867 -0.5388 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-5.8937 -0.1482 -1.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-5.9021 -1.3359 -2.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-6.2460 0.9902 -2.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-6.1168 2.1179 -1.8156 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-5.6590 1.7430 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-5.3880 2.5210 0.3262 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-1.2458 -1.7871 3.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
0.0849 -2.0671 3.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
1.1038 -1.8609 2.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
2.8643 -2.2607 3.0725 Br 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
2.6917 2.2017 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.4028 3.4458 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
2.5428 1.7060 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1.2711 1.3725 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
4.8961 -0.7572 0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
4.2848 0.1734 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.8013 -0.7291 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
7.0852 0.4657 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
6.6465 1.3600 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
7.1094 2.2358 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
5.1147 1.3515 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
4.6163 3.4519 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
4.8289 3.0379 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-3.5808 -1.2502 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-5.3123 0.1421 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-5.4535 -1.3778 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-7.2748 0.9163 -3.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-5.5202 1.0707 -3.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-6.1555 3.0927 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-2.0071 -1.9598 3.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
0.3157 -2.4479 4.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
2 1 1 0
|
| 55 |
1 8 1 0
|
| 56 |
9 2 1 0
|
|
|
|
| 91 |
6 36 1 0
|
| 92 |
6 37 1 0
|
| 93 |
6 38 1 0
|
| 94 |
+
7 39 1 1
|
| 95 |
8 40 1 0
|
| 96 |
8 41 1 0
|
| 97 |
14 42 1 0
|
6s55/6s55_input_conf_4.sdf
CHANGED
|
@@ -2,55 +2,55 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
|
| 7 |
-
4.
|
| 8 |
-
-0.
|
| 9 |
-
-1.
|
| 10 |
-
6.
|
| 11 |
-
4.
|
| 12 |
-
4.
|
| 13 |
-
|
| 14 |
-
|
| 15 |
-
|
| 16 |
-
|
| 17 |
-
0.
|
| 18 |
-
-2.
|
| 19 |
-
-3.
|
| 20 |
-
-
|
| 21 |
-
-4.
|
| 22 |
-
-5.
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-6.
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-1.
|
| 30 |
-
-0.
|
| 31 |
-
0.
|
| 32 |
-
2.
|
| 33 |
-
3.
|
| 34 |
-
2.
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
4.
|
| 39 |
-
-0.
|
| 40 |
-
6.
|
| 41 |
-
6.
|
| 42 |
-
|
| 43 |
-
4.
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
-
|
| 47 |
-
-5.
|
| 48 |
-
-4.
|
| 49 |
-
-7.
|
| 50 |
-
-6.
|
| 51 |
-
-
|
| 52 |
-
-2.
|
| 53 |
-
-0.
|
| 54 |
2 1 1 0
|
| 55 |
1 8 1 0
|
| 56 |
9 2 1 0
|
|
@@ -91,7 +91,7 @@
|
|
| 91 |
6 36 1 0
|
| 92 |
6 37 1 0
|
| 93 |
6 38 1 0
|
| 94 |
-
7 39 1
|
| 95 |
8 40 1 0
|
| 96 |
8 41 1 0
|
| 97 |
14 42 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.6379 -0.1537 -1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
3.1610 -0.9309 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
4.5321 0.4972 1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.5722 -0.2519 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.6375 -1.1479 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
6.3708 1.9389 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
4.9888 1.3435 -0.0637 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
4.9986 0.4955 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.2012 -0.1083 0.8765 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.8522 0.8530 1.2540 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 15 |
+
1.5306 1.6233 0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.0723 1.5242 2.5164 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.5525 -0.3303 1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.7254 -0.9914 -0.0807 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-3.8732 -1.7670 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-4.0806 -2.8050 0.4627 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.8685 -1.2797 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-5.2802 0.0875 -0.9709 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-6.4320 0.4581 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-7.2932 -0.2861 0.1074 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-6.4754 1.9777 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-5.2491 2.3077 -0.9402 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-4.5508 1.1839 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.4287 1.1787 -1.7813 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-1.5708 -2.1199 1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-0.4557 -2.1974 2.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
0.6124 -1.3045 2.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
2.0565 -1.5346 3.7105 Br 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
3.6986 -0.8287 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.9102 0.6215 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
2.1554 -1.3252 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
3.8031 -1.8063 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
5.2430 -0.3178 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
4.5170 1.0939 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.6161 0.5195 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
6.6912 2.5601 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
6.3586 2.5694 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
7.1217 1.1553 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
4.2852 2.1741 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
5.2614 1.1169 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
5.7645 -0.2871 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-2.6470 -0.2255 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-5.7465 -1.9335 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-4.3884 -1.3441 -2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-7.3218 2.3819 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-6.4367 2.3299 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-4.8482 3.2331 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-2.3731 -2.8348 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-0.4390 -2.9676 3.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
2 1 1 0
|
| 55 |
1 8 1 0
|
| 56 |
9 2 1 0
|
|
|
|
| 91 |
6 36 1 0
|
| 92 |
6 37 1 0
|
| 93 |
6 38 1 0
|
| 94 |
+
7 39 1 6
|
| 95 |
8 40 1 0
|
| 96 |
8 41 1 0
|
| 97 |
14 42 1 0
|
6s55/6s55_input_conf_5.sdf
CHANGED
|
@@ -2,55 +2,55 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
4.
|
| 6 |
-
|
| 7 |
-
|
| 8 |
-
-0.
|
| 9 |
-
-1.
|
| 10 |
-
|
| 11 |
-
|
| 12 |
-
|
| 13 |
-
3.
|
| 14 |
-
1.
|
| 15 |
-
|
| 16 |
-
1.
|
| 17 |
-
0.
|
| 18 |
-
-2.
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-
|
| 22 |
-
-5.
|
| 23 |
-
-
|
| 24 |
-
-5.
|
| 25 |
-
-
|
| 26 |
-
-6.
|
| 27 |
-
-5.
|
| 28 |
-
-5.
|
| 29 |
-
-1.
|
| 30 |
-
-0.
|
| 31 |
-
0.
|
| 32 |
-
1.
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
-0.
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
-3.
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-7.
|
| 52 |
-
-2.
|
| 53 |
-
-0.
|
| 54 |
2 1 1 0
|
| 55 |
1 8 1 0
|
| 56 |
9 2 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.9841 -1.0616 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
3.7599 -0.9051 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
2.5395 0.2740 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.4244 -0.0517 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.5310 -0.8986 0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
4.5555 1.4399 -1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
3.7360 0.1466 -1.6342 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
4.5993 -1.0651 -1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.0105 0.3095 0.7287 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.9302 0.9544 1.8805 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 15 |
+
2.5960 0.9895 3.1630 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1.3827 2.1796 1.3327 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.6006 -0.2369 1.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.5658 -0.7807 -0.0215 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.5464 -0.0351 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.5467 0.4992 -1.6672 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.8631 -0.0733 -1.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-5.0002 0.2773 -1.1455 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-5.5859 1.5110 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-5.2582 2.4954 -1.7497 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-6.7372 1.4646 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-6.6648 0.0934 0.3126 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-5.6161 -0.5650 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-5.2634 -1.7030 -0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-1.6440 -1.9099 1.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-0.6391 -2.0972 2.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
0.4933 -1.2697 2.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
1.7726 -1.7208 4.1840 Br 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.6905 -0.2458 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
5.5038 -1.9946 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
4.1093 -0.8262 2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
3.1152 -1.7868 1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
1.8702 -0.5831 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
1.9811 1.1826 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.3465 0.7800 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
4.9627 1.7075 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
3.9346 2.2753 -2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
5.3933 1.3422 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
3.3462 -0.0198 -2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
5.5030 -1.1011 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
4.0353 -1.9821 -1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-3.3675 -1.3994 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-3.9992 -1.0876 -2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.7933 0.6305 -2.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-6.5551 2.1235 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-7.6960 1.6504 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-7.2179 -0.3328 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-2.5032 -2.5777 1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-0.7508 -2.9066 3.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
2 1 1 0
|
| 55 |
1 8 1 0
|
| 56 |
9 2 1 0
|
6s55/6s55_input_conf_6.sdf
CHANGED
|
@@ -2,55 +2,55 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
|
| 7 |
-
4.
|
| 8 |
-
-0.
|
| 9 |
-
-1.
|
| 10 |
-
|
| 11 |
-
5.
|
| 12 |
-
|
| 13 |
-
|
| 14 |
-
|
| 15 |
-
2.
|
| 16 |
-
|
| 17 |
-
0.
|
| 18 |
-
-
|
| 19 |
-
-
|
| 20 |
-
-4.
|
| 21 |
-
-
|
| 22 |
-
-5.
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-1.
|
| 30 |
-
-0.
|
| 31 |
-
0.
|
| 32 |
-
2.
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
2.
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
-0.
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
7.
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
5.
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-2.
|
| 53 |
-
-0.
|
| 54 |
2 1 1 0
|
| 55 |
1 8 1 0
|
| 56 |
9 2 1 0
|
|
@@ -91,7 +91,7 @@
|
|
| 91 |
6 36 1 0
|
| 92 |
6 37 1 0
|
| 93 |
6 38 1 0
|
| 94 |
-
7 39 1
|
| 95 |
8 40 1 0
|
| 96 |
8 41 1 0
|
| 97 |
14 42 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.3532 -0.5715 -1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
3.2141 -0.0234 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
4.9899 0.1752 1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.1867 0.3302 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.3924 -0.3283 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
7.1038 1.3515 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
5.6691 0.9936 0.0905 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
5.6327 0.2451 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.5628 -0.1205 0.8656 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.4328 0.5431 1.9559 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 15 |
+
2.8509 0.2700 3.3131 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.2003 1.9082 1.5239 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.9495 -0.3824 1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.4788 0.4648 0.5407 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-3.7494 0.0318 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-4.1341 -1.1341 0.1609 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.6676 1.2036 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-5.8984 0.7058 -0.7547 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-7.0000 0.3544 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-7.1568 0.5051 1.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-8.0171 -0.2636 -0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-7.3251 -0.1402 -2.2287 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-6.0611 0.3789 -2.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-5.2478 0.5117 -2.9630 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-1.4509 -1.7091 1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-0.3251 -2.4198 1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
0.8818 -1.7640 1.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
2.3241 -2.8552 2.4115 Br 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
4.0677 -0.5869 -2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
4.5499 -1.6124 -1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
2.9996 1.0141 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
2.3192 -0.6224 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
5.0723 0.7113 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
5.5023 -0.7848 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.1231 1.4095 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
7.7101 0.4529 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
7.5772 1.9477 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
7.1246 1.9387 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
5.1158 1.9354 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
6.4942 -0.4265 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
5.7178 0.9762 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-2.3003 1.4605 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-4.1633 1.8359 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-4.8822 1.7784 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-8.9418 0.3142 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-8.1811 -1.3179 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-7.6176 -0.5289 -3.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-2.3608 -2.2735 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-0.4105 -3.4973 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
2 1 1 0
|
| 55 |
1 8 1 0
|
| 56 |
9 2 1 0
|
|
|
|
| 91 |
6 36 1 0
|
| 92 |
6 37 1 0
|
| 93 |
6 38 1 0
|
| 94 |
+
7 39 1 6
|
| 95 |
8 40 1 0
|
| 96 |
8 41 1 0
|
| 97 |
14 42 1 0
|
6s55/6s55_input_conf_7.sdf
CHANGED
|
@@ -2,55 +2,55 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
|
| 7 |
-
4.
|
| 8 |
-
-0.
|
| 9 |
-
-1.
|
| 10 |
-
|
| 11 |
-
|
| 12 |
-
|
| 13 |
-
3.
|
| 14 |
-
2.
|
| 15 |
-
|
| 16 |
-
2.
|
| 17 |
-
0.
|
| 18 |
-
-
|
| 19 |
-
-3.
|
| 20 |
-
-
|
| 21 |
-
-4.
|
| 22 |
-
-5.
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-5.
|
| 29 |
-
-1.
|
| 30 |
-
-0.
|
| 31 |
-
0.
|
| 32 |
-
2.
|
| 33 |
-
3.
|
| 34 |
-
|
| 35 |
-
2.
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
5.
|
| 39 |
-
-0.
|
| 40 |
-
7.
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
-
|
| 47 |
-
-4.
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-2.
|
| 53 |
-
-0.
|
| 54 |
2 1 1 0
|
| 55 |
1 8 1 0
|
| 56 |
9 2 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.4586 -0.8479 -1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
2.4380 -0.2849 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
4.4734 0.2211 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.6134 0.1678 1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.7985 -0.5664 1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
6.3236 1.4490 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
4.8781 0.9625 -0.5852 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
4.6665 0.0765 -1.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.0354 -0.1834 0.6669 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.0651 0.6001 1.8368 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 15 |
+
1.7113 1.8896 1.2791 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.7166 0.5235 3.1268 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.6063 -0.4095 1.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.0579 -0.0676 1.1795 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-3.3339 1.1242 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-2.5040 1.9293 0.1151 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.8319 1.3636 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-5.3479 0.4654 -0.6806 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-5.5993 0.8001 -1.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-5.4504 1.8970 -2.4974 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-6.1180 -0.4359 -2.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-6.1096 -1.3921 -1.6284 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-5.6303 -0.8458 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-5.4499 -1.4594 0.5757 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-1.7591 -1.8782 2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-0.5500 -2.4562 2.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
0.6422 -1.7281 2.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
2.2128 -2.6537 2.9017 Br 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
3.7989 -1.8291 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.9971 -1.0117 -2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
2.0849 0.6927 -1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1.5818 -0.9661 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
4.6907 0.8491 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
5.0705 -0.6912 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.6181 1.1997 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
7.0193 0.6125 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
6.4593 2.1305 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
6.6003 1.9879 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
4.2374 1.8495 -0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
5.5533 -0.5356 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
4.5311 0.7224 -2.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-3.8495 -0.6984 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-4.9908 2.4040 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-5.3496 1.1850 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-7.1386 -0.2932 -3.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-5.4316 -0.7565 -3.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-6.3409 -2.3745 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-2.6674 -2.4747 2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-0.5521 -3.4833 2.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
2 1 1 0
|
| 55 |
1 8 1 0
|
| 56 |
9 2 1 0
|
6s55/6s55_input_conf_8.sdf
CHANGED
|
@@ -2,55 +2,55 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
|
| 7 |
-
|
| 8 |
-
-0.
|
| 9 |
-
-1.
|
| 10 |
-
3.
|
| 11 |
-
|
| 12 |
-
|
| 13 |
-
|
| 14 |
-
2.
|
| 15 |
-
|
| 16 |
-
|
| 17 |
-
0.
|
| 18 |
-
-2.
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-4.
|
| 22 |
-
-
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-4.
|
| 28 |
-
-
|
| 29 |
-
-1.
|
| 30 |
-
-0.
|
| 31 |
-
0.
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
1.
|
| 38 |
-
|
| 39 |
-
-0.
|
| 40 |
-
|
| 41 |
-
4.
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
-
|
| 47 |
-
-4.
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-2.
|
| 53 |
-
-0.
|
| 54 |
2 1 1 0
|
| 55 |
1 8 1 0
|
| 56 |
9 2 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.0968 0.5228 1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
3.9257 -0.4555 1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
2.5481 1.2035 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.3798 -0.6377 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.4856 -0.5930 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
3.1702 3.6444 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
3.7035 2.2134 0.0411 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
4.6150 1.9705 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.0935 -0.1765 0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.0552 -1.4197 -0.4895 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 15 |
+
2.7692 -2.6752 -0.4536 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1.4603 -0.9742 -1.7353 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.7467 -1.4373 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.5582 0.2354 0.9067 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-3.7409 0.4658 1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.9914 0.0768 2.7325 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.7098 1.3968 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-5.0105 0.9190 -0.4778 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-6.1198 0.1994 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-7.0263 -0.1438 -0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-6.0462 -0.1163 -2.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-4.8099 0.5291 -2.6548 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-4.2041 1.0840 -1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.0888 1.5809 -1.5459 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-1.4691 -1.3718 2.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-0.3641 -2.1799 2.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
0.7481 -2.2260 1.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
2.1456 -3.3740 2.4456 Br 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.6917 0.3484 2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
5.7551 0.3444 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
3.3231 -0.3594 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
4.3367 -1.4680 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
1.9542 1.3660 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
1.8959 1.3549 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.3931 -0.0447 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
2.5644 3.8409 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
3.9940 4.3656 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
2.5466 3.8292 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
4.2993 2.0744 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
4.0757 2.1931 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
5.4800 2.6430 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-2.4364 0.7459 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-4.2503 2.3891 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-5.6373 1.4658 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-6.8688 0.3421 -2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-5.9626 -1.1904 -2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-4.3365 0.4678 -3.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-2.3028 -1.3865 3.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-0.3912 -2.7817 3.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
2 1 1 0
|
| 55 |
1 8 1 0
|
| 56 |
9 2 1 0
|
6s55/6s55_input_conf_9.sdf
CHANGED
|
@@ -2,55 +2,55 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
|
| 7 |
-
|
| 8 |
-
|
| 9 |
-
-1.
|
| 10 |
-
6.
|
| 11 |
-
5.
|
| 12 |
-
5.
|
| 13 |
-
|
| 14 |
-
2.
|
| 15 |
-
|
| 16 |
-
|
| 17 |
-
1.
|
| 18 |
-
-2.
|
| 19 |
-
-3.
|
| 20 |
-
-4.
|
| 21 |
-
-4.
|
| 22 |
-
-5.
|
| 23 |
-
-6.
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-7.
|
| 27 |
-
-6.
|
| 28 |
-
-
|
| 29 |
-
-1.
|
| 30 |
-
-0.
|
| 31 |
-
0.
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
2.
|
| 37 |
-
3.
|
| 38 |
-
|
| 39 |
-
0.
|
| 40 |
-
6.
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
5.
|
| 44 |
-
5.
|
| 45 |
-
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-8.
|
| 51 |
-
-8.
|
| 52 |
-
-2.
|
| 53 |
-
-
|
| 54 |
2 1 1 0
|
| 55 |
1 8 1 0
|
| 56 |
9 2 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.1725 1.9918 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
2.8202 1.3614 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
3.9442 -0.5825 -1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.1006 -0.6592 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.2464 -0.3933 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
6.3776 -0.4893 -1.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
5.3181 -0.0178 -0.6372 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
5.2628 1.5134 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.8916 -0.1212 -0.0630 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.7364 -1.0256 1.3861 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 15 |
+
3.6400 -0.4193 2.3362 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.8155 -2.4297 1.0447 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.0500 -0.7321 1.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.1216 -0.3341 -0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-3.4815 -0.0437 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-4.1444 0.2438 0.9900 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.0916 -0.1007 -1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-5.5068 0.1668 -1.3461 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-6.0614 1.4140 -1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-5.4686 2.4705 -1.5230 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-7.5565 1.2735 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-7.6800 -0.1555 -1.0354 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-6.4556 -0.7793 -1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-6.2862 -1.9812 -1.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-1.6402 -0.2124 2.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-0.7073 -0.3161 3.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
0.6413 -0.5853 3.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
1.7512 -0.7964 4.7081 Br 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
4.0878 3.0830 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
4.4688 1.7626 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
2.0846 1.6615 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
2.4452 1.7450 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
3.6541 -0.2580 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
3.9703 -1.6766 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
0.4293 -0.8183 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
6.1495 -0.1521 -2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
6.4390 -1.5826 -1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
7.3648 -0.1012 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
5.6032 -0.3843 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
5.0667 1.9110 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
6.2302 1.9185 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-1.7057 -0.5243 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-3.9270 -1.0995 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.6052 0.6553 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-7.8499 1.7233 -0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-8.1365 1.6466 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-8.5110 -0.6723 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-2.6725 -0.0097 2.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-1.0588 -0.1964 4.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
2 1 1 0
|
| 55 |
1 8 1 0
|
| 56 |
9 2 1 0
|
6s56/6s56_input_conf_0.sdf
CHANGED
|
@@ -2,62 +2,62 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
56 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
-0.
|
| 7 |
-
|
| 8 |
-
6.
|
| 9 |
-
|
| 10 |
-
|
| 11 |
-
|
| 12 |
-
|
| 13 |
-
|
| 14 |
-
2.
|
| 15 |
-
1.
|
| 16 |
-
0.
|
| 17 |
-
1.
|
| 18 |
-
-1.
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-
|
| 22 |
-
-3.
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
-2.
|
| 33 |
-
-
|
| 34 |
-
2.
|
| 35 |
-
3.
|
| 36 |
-
4.
|
| 37 |
-
5.
|
| 38 |
-
-0.
|
| 39 |
-
-0.
|
| 40 |
-
|
| 41 |
-
5.
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
|
| 47 |
-
0.
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-
|
| 53 |
-
-6.
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
2.
|
| 60 |
-
|
| 61 |
1 6 1 0
|
| 62 |
9 1 2 0
|
| 63 |
1 32 1 0
|
|
@@ -77,7 +77,7 @@
|
|
| 77 |
14 28 1 0
|
| 78 |
15 16 2 0
|
| 79 |
15 17 1 0
|
| 80 |
-
18 17 1
|
| 81 |
18 19 1 0
|
| 82 |
18 27 1 0
|
| 83 |
18 28 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
56 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.5703 1.0091 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.4920 -2.0634 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
5.6561 0.0594 -2.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
6.4982 0.7446 -1.4960 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
7.9394 0.6721 -1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
6.1717 0.3037 0.1264 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 11 |
+
6.0515 -1.1413 0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
7.1098 0.9698 1.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.4805 0.1383 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.2087 0.6448 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.0540 -0.1491 1.0302 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
0.9183 -1.5068 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.8379 -2.2713 0.5108 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.5549 -1.1301 0.7127 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.0844 -0.2373 1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.6961 -0.0210 2.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.0916 0.4493 0.9675 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.2763 0.0487 -0.4122 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.8594 1.1867 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-3.9004 2.3006 -1.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-5.2445 1.7763 -1.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-5.6410 0.4440 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-6.9746 0.0309 -1.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-7.3894 -1.2108 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-6.4796 -2.0585 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-5.1507 -1.6606 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-4.7073 -0.4120 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.2021 -1.0635 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-1.9514 -1.7513 -1.4741 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.0425 2.0300 0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
3.1214 2.8957 0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
4.3910 2.3932 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
5.6297 3.5577 0.2017 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-0.6106 -2.9600 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.5609 -2.3439 2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
4.5939 0.1917 -2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
5.8346 0.5008 -3.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
5.8906 -1.0088 -2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
8.1089 0.9670 -2.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
8.3189 -0.3492 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
8.5147 1.3531 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
3.6520 -0.9350 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
0.2287 0.3374 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.6655 1.1197 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-1.8838 1.5943 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-2.7470 0.8052 -2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-4.0060 2.7096 -0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-3.5734 3.1304 -1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-6.0183 2.5277 -1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-5.2003 1.6514 -2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-7.6991 0.6776 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-8.4257 -1.5178 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-6.8058 -3.0292 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-4.4647 -2.3437 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
1.0702 2.4563 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
2.9601 3.9689 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
1 6 1 0
|
| 62 |
9 1 2 0
|
| 63 |
1 32 1 0
|
|
|
|
| 77 |
14 28 1 0
|
| 78 |
15 16 2 0
|
| 79 |
15 17 1 0
|
| 80 |
+
18 17 1 1
|
| 81 |
18 19 1 0
|
| 82 |
18 27 1 0
|
| 83 |
18 28 1 0
|
6s56/6s56_input_conf_1.sdf
CHANGED
|
@@ -2,62 +2,62 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
56 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
-0.
|
| 7 |
-
6.
|
| 8 |
-
6.
|
| 9 |
-
7.
|
| 10 |
-
|
| 11 |
-
|
| 12 |
-
|
| 13 |
-
|
| 14 |
-
2.
|
| 15 |
-
1.
|
| 16 |
-
0.
|
| 17 |
-
|
| 18 |
-
-1.
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-
|
| 22 |
-
-
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
-4.
|
| 32 |
-
-2.
|
| 33 |
-
-2.
|
| 34 |
-
2.
|
| 35 |
-
3.
|
| 36 |
-
4.
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
-0.
|
| 40 |
-
7.
|
| 41 |
-
|
| 42 |
-
6.
|
| 43 |
-
7.
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-
|
| 55 |
-
-7.
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
1 6 1 0
|
| 62 |
9 1 2 0
|
| 63 |
1 32 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
56 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.0512 0.8970 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.3656 -1.7067 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
6.7208 2.7965 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
6.7713 1.3170 1.6379 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
7.9205 0.8644 2.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
6.6884 0.5109 0.1248 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 11 |
+
7.6914 1.0838 -0.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
6.7038 -0.9134 0.4003 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
4.0148 0.0757 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.6884 0.2607 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.7223 -0.6079 0.1952 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
0.3517 -0.6016 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-0.2489 0.1832 -0.7672 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.7784 -1.6975 0.4563 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.3445 -2.3416 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.7804 -3.0534 -1.4107 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.6883 -2.0588 -0.6163 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-4.0673 -1.1020 0.4050 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-5.0138 -1.7540 1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-6.4379 -1.8205 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-6.9700 -0.4147 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-6.0148 0.4489 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-6.5197 1.6064 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-5.6812 2.4540 -1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-4.3280 2.1578 -1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.8104 1.0182 -0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-4.6363 0.1544 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.6946 -0.9016 1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-2.4592 -0.1747 2.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.4055 1.2766 -1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
3.4315 2.0915 -1.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
4.7600 1.9090 -1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
5.9033 3.0204 -2.0060 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
0.0577 -2.6750 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.2135 -1.5313 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
7.5413 3.1952 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
5.7624 3.1310 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
6.8014 3.2197 2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.8532 1.3028 3.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
8.8696 1.1666 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
7.9032 -0.2213 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
4.2597 -0.7152 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
2.0743 -1.3153 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-4.2568 -2.3070 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-4.6711 -2.7641 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-5.0154 -1.1793 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-7.0871 -2.3331 1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-6.4623 -2.4069 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-7.9255 -0.4946 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-7.1652 0.0814 1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-7.5767 1.8531 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-6.0839 3.3444 -1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-3.6692 2.8124 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-2.7465 0.8153 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
1.3966 1.4683 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
3.1749 2.8788 -2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
1 6 1 0
|
| 62 |
9 1 2 0
|
| 63 |
1 32 1 0
|
6s56/6s56_input_conf_2.sdf
CHANGED
|
@@ -2,62 +2,62 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
56 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
-0.
|
| 7 |
-
|
| 8 |
-
|
| 9 |
-
|
| 10 |
-
|
| 11 |
-
|
| 12 |
-
|
| 13 |
-
|
| 14 |
-
2.
|
| 15 |
-
1.
|
| 16 |
-
0.
|
| 17 |
-
|
| 18 |
-
-1.
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-
|
| 22 |
-
-3.
|
| 23 |
-
-3.
|
| 24 |
-
-4.
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-7.
|
| 29 |
-
-6.
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
-2.
|
| 33 |
-
-2.
|
| 34 |
-
|
| 35 |
-
4.
|
| 36 |
-
|
| 37 |
-
6.
|
| 38 |
-
-0.
|
| 39 |
-
-0.
|
| 40 |
-
7.
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
6.
|
| 44 |
-
|
| 45 |
-
7.
|
| 46 |
-
|
| 47 |
-
1.
|
| 48 |
-
-2.
|
| 49 |
-
-2.
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-6.
|
| 55 |
-
-
|
| 56 |
-
-8.
|
| 57 |
-
-6.
|
| 58 |
-
-4.
|
| 59 |
-
|
| 60 |
-
|
| 61 |
1 6 1 0
|
| 62 |
9 1 2 0
|
| 63 |
1 32 1 0
|
|
@@ -77,7 +77,7 @@
|
|
| 77 |
14 28 1 0
|
| 78 |
15 16 2 0
|
| 79 |
15 17 1 0
|
| 80 |
-
18 17 1
|
| 81 |
18 19 1 0
|
| 82 |
18 27 1 0
|
| 83 |
18 28 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
56 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.2626 1.1213 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.5078 0.2252 -1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
8.2594 -0.4533 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
7.5322 0.2819 -0.7949 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
6.8832 -0.5952 -1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
6.7150 1.7040 -0.3496 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 11 |
+
7.5373 2.4592 0.5678 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
6.2512 2.3265 -1.5757 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
4.0771 1.0253 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.8719 0.6155 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.7414 0.5498 -0.5195 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
0.4581 0.1393 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.0990 -0.2426 0.9340 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.7715 -0.3666 -1.0036 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.0470 -1.6927 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.3282 -2.5600 -1.5627 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.3019 -1.9159 -0.5884 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.8958 -0.7207 -0.0176 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.9371 -0.8628 1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.8173 0.2060 2.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-6.2493 0.0868 1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-6.3395 -0.0044 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-7.5725 0.2756 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-7.7202 0.1830 -1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-6.6393 -0.1959 -2.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-5.4120 -0.4886 -2.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-5.2423 -0.4084 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.8019 0.3063 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-2.8288 1.5130 -0.1976 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.8591 0.3077 1.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
4.0283 0.4174 2.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
5.2346 0.8311 1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
6.5870 0.9099 2.9282 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-0.0813 -0.3193 -2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.6517 1.2783 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
7.5769 -1.0577 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
8.9891 -1.1246 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
8.8265 0.2253 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
6.4360 -0.0185 -2.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
6.1139 -1.2139 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
7.6305 -1.2552 -2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
4.1016 1.2809 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
1.8874 0.8302 -1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.7013 -2.8429 -0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-2.9271 -0.8054 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-4.3311 -1.8512 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-4.8062 0.0978 3.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-4.4211 1.2038 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-6.8205 0.9521 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-6.7141 -0.8126 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-8.4278 0.5744 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-8.6782 0.4092 -2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-6.7499 -0.2639 -3.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-4.5845 -0.7825 -2.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
1.9548 -0.0116 2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
3.9811 0.1790 3.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
1 6 1 0
|
| 62 |
9 1 2 0
|
| 63 |
1 32 1 0
|
|
|
|
| 77 |
14 28 1 0
|
| 78 |
15 16 2 0
|
| 79 |
15 17 1 0
|
| 80 |
+
18 17 1 6
|
| 81 |
18 19 1 0
|
| 82 |
18 27 1 0
|
| 83 |
18 28 1 0
|
6s56/6s56_input_conf_3.sdf
CHANGED
|
@@ -2,62 +2,62 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
56 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
-0.
|
| 7 |
-
|
| 8 |
-
|
| 9 |
-
|
| 10 |
-
5.
|
| 11 |
-
|
| 12 |
-
|
| 13 |
-
|
| 14 |
-
1.
|
| 15 |
-
|
| 16 |
-
0.
|
| 17 |
-
1.
|
| 18 |
-
-1.
|
| 19 |
-
-1.
|
| 20 |
-
-1.
|
| 21 |
-
-2.
|
| 22 |
-
-3.
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-5.
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
-2.
|
| 33 |
-
-2.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
-
|
| 39 |
-
-0.
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
7.
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
3.
|
| 47 |
-
|
| 48 |
-
-3.
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-5.
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
1 6 1 0
|
| 62 |
9 1 2 0
|
| 63 |
1 32 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
56 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.5981 0.3030 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.7913 1.8338 1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
7.2955 1.4805 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
6.4820 0.4332 1.4170 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
7.2372 -0.2342 2.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
5.7351 -0.6963 0.3625 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 11 |
+
6.7611 -1.2402 -0.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
4.9373 -1.5931 1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.3652 0.5946 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.3499 1.2578 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.0914 1.5759 -0.0924 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
0.6585 1.3963 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.3482 1.0026 2.1516 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.7043 1.0708 0.6232 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.9042 1.2796 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.3123 2.0812 -1.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.8358 0.3935 -1.1616 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.2845 -0.5231 -0.1296 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.7814 -1.9497 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-3.4961 -2.5615 -1.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-5.0038 -2.5899 -1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-5.5940 -1.4153 -0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-6.9940 -1.3167 -0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-7.6032 -0.2817 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-6.8211 0.6585 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-5.4291 0.5761 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-4.7946 -0.4577 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.4894 0.0408 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-2.5421 -0.3683 2.2168 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.5683 1.6178 -1.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
3.7995 1.3633 -2.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
4.8274 0.7116 -1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
6.3119 0.5347 -2.7445 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-1.0369 1.6835 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.8802 2.8951 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
6.6624 2.1591 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
8.0592 1.0555 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
7.8144 2.0765 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.6597 0.5165 3.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
8.0588 -0.8354 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
6.5739 -0.8698 3.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
3.2190 0.2783 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
0.4225 2.0037 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.1752 0.4110 -2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-2.9455 -2.5868 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-1.7001 -1.9527 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-3.2433 -2.0069 -2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-3.1386 -3.5772 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-5.2871 -3.5156 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-5.4557 -2.6306 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-7.6205 -2.0471 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-8.6878 -0.2167 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-7.2923 1.4645 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-4.8490 1.3277 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
1.7908 2.1112 -2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
3.9492 1.6839 -3.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
1 6 1 0
|
| 62 |
9 1 2 0
|
| 63 |
1 32 1 0
|
6s56/6s56_input_conf_4.sdf
CHANGED
|
@@ -2,62 +2,62 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
56 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
3.
|
| 6 |
-
-0.
|
| 7 |
-
6.
|
| 8 |
-
|
| 9 |
-
|
| 10 |
-
|
| 11 |
-
|
| 12 |
-
4.
|
| 13 |
-
2.
|
| 14 |
-
|
| 15 |
-
|
| 16 |
-
0.
|
| 17 |
-
1.
|
| 18 |
-
-1.
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-3.
|
| 22 |
-
-
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
-3.
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
-0.
|
| 39 |
-
-0.
|
| 40 |
-
6.
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
|
| 47 |
-
0.
|
| 48 |
-
-3.
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-1.
|
| 53 |
-
-
|
| 54 |
-
-
|
| 55 |
-
-5.
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
1 6 1 0
|
| 62 |
9 1 2 0
|
| 63 |
1 32 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
56 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.6150 1.0672 -0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.4759 -2.8267 1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
6.5649 0.3137 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
6.1816 1.6831 0.2259 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
7.1735 2.6851 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
4.5668 2.1246 0.5726 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 11 |
+
4.3232 1.7444 1.9499 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
4.3380 3.4874 0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.7139 0.1623 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.9310 -0.6756 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
0.9869 -1.5893 -0.1873 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
0.7420 -1.9160 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.4646 -1.6185 2.0849 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.6500 -2.2758 0.6814 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.9205 -2.3827 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.1956 -2.9017 -1.4793 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.0834 -1.7156 -0.9246 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.5558 -0.9511 0.2156 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-4.9581 -1.4154 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-6.0305 -0.7966 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-6.0113 0.7232 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-4.6300 1.3110 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-4.5191 2.6800 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.2708 3.2818 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-2.1169 2.5252 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-2.2092 1.1673 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-3.4629 0.5395 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.5389 -1.4236 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-2.5163 -1.0814 2.4570 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.0479 -0.5942 -2.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
2.9419 0.3045 -2.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
3.7320 1.1416 -1.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
4.8072 2.2001 -2.7130 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-0.2460 -3.8090 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.6724 -2.9268 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
6.6286 0.2310 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
5.8585 -0.4280 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
7.5437 0.0649 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
6.9390 3.6753 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
8.1643 2.4137 0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
7.2161 2.7337 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
2.6275 0.1412 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
0.4543 -2.1095 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.3274 -1.4978 -1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-5.1557 -1.1303 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-5.0332 -2.5108 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-7.0185 -1.1766 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-5.8631 -1.0835 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-6.6889 1.1485 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-6.3889 1.0093 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-5.4123 3.2891 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-3.1990 4.3425 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-1.1402 2.9916 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-1.2811 0.6105 -0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
1.4459 -1.2287 -2.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
3.0152 0.3453 -3.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
1 6 1 0
|
| 62 |
9 1 2 0
|
| 63 |
1 32 1 0
|
6s56/6s56_input_conf_5.sdf
CHANGED
|
@@ -2,62 +2,62 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
56 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
4.
|
| 6 |
-
-0.
|
| 7 |
-
|
| 8 |
-
|
| 9 |
-
|
| 10 |
-
|
| 11 |
-
|
| 12 |
-
|
| 13 |
-
|
| 14 |
-
2.
|
| 15 |
-
1.
|
| 16 |
-
0.
|
| 17 |
-
|
| 18 |
-
-1.
|
| 19 |
-
-1.
|
| 20 |
-
-
|
| 21 |
-
-2.
|
| 22 |
-
-
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-6.
|
| 30 |
-
-
|
| 31 |
-
-4.
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
3.
|
| 35 |
-
4.
|
| 36 |
-
5.
|
| 37 |
-
6.
|
| 38 |
-
-1.
|
| 39 |
-
-
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
3.
|
| 45 |
-
|
| 46 |
-
|
| 47 |
-
0.
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-4.
|
| 59 |
-
2.
|
| 60 |
-
|
| 61 |
1 6 1 0
|
| 62 |
9 1 2 0
|
| 63 |
1 32 1 0
|
|
@@ -77,7 +77,7 @@
|
|
| 77 |
14 28 1 0
|
| 78 |
15 16 2 0
|
| 79 |
15 17 1 0
|
| 80 |
-
18 17 1
|
| 81 |
18 19 1 0
|
| 82 |
18 27 1 0
|
| 83 |
18 28 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
56 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.0788 0.4271 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.7880 -2.0768 -2.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
5.5811 3.4840 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
4.2980 3.0693 1.1316 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.1207 3.5538 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
4.2086 1.5171 1.8151 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 11 |
+
2.9365 1.4445 2.5119 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
5.4340 1.2323 2.5291 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.7804 -0.0069 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.5653 -0.8865 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.2283 -1.2335 -1.2788 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
0.7463 -1.9735 -2.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.4388 -2.4793 -3.2227 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.5016 -1.5549 -1.2699 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.9977 -2.3222 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.8894 -3.5306 -0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.6760 -1.5082 0.6163 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.6413 -0.1111 0.2353 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.7269 0.6792 1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-2.4945 1.1398 2.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-3.6305 2.0714 2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-4.5180 1.4533 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-5.8262 1.9423 0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-6.6748 1.4207 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-6.2274 0.4091 -0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-4.9250 -0.0741 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-4.0462 0.4447 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-1.8901 -0.2483 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-1.6094 0.6629 -1.8802 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
3.6673 -1.3554 -1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
4.9618 -0.9398 -1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
5.1789 -0.0501 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
6.8238 0.3775 0.0171 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-1.0414 -3.1407 -2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.1077 -1.5191 -3.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
6.4243 3.1684 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
5.6982 3.1045 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
5.6229 4.5744 0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.1957 3.3946 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
3.1887 4.6403 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
3.0642 3.0326 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1.9267 0.3553 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
0.5334 -0.8544 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.1838 -1.8861 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-0.8557 0.0748 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-1.3070 1.5662 0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-2.8938 0.2790 2.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-1.8186 1.6698 3.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-3.2137 2.9817 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-4.2205 2.3494 2.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-6.1925 2.7352 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-7.6893 1.7994 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-6.8948 -0.0036 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-4.6088 -0.8706 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
3.5654 -2.0659 -2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
5.8034 -1.3299 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
1 6 1 0
|
| 62 |
9 1 2 0
|
| 63 |
1 32 1 0
|
|
|
|
| 77 |
14 28 1 0
|
| 78 |
15 16 2 0
|
| 79 |
15 17 1 0
|
| 80 |
+
18 17 1 1
|
| 81 |
18 19 1 0
|
| 82 |
18 27 1 0
|
| 83 |
18 28 1 0
|
6s56/6s56_input_conf_6.sdf
CHANGED
|
@@ -2,62 +2,62 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
56 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
-0.
|
| 7 |
-
|
| 8 |
-
|
| 9 |
-
|
| 10 |
-
|
| 11 |
-
|
| 12 |
-
|
| 13 |
-
|
| 14 |
-
|
| 15 |
-
|
| 16 |
-
0.
|
| 17 |
-
|
| 18 |
-
-1.
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-
|
| 22 |
-
-
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
-2.
|
| 33 |
-
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
-0.
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
5.
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
7.
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-4.
|
| 51 |
-
-
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
1.
|
| 60 |
-
|
| 61 |
1 6 1 0
|
| 62 |
9 1 2 0
|
| 63 |
1 32 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
56 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.4740 1.1847 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.8611 -1.7645 2.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
5.7919 -1.1170 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
5.8016 0.1774 -1.5058 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
6.8201 1.1099 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
4.3010 0.8217 -1.9854 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 11 |
+
4.5180 2.0528 -2.7110 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.5552 -0.2540 -2.6130 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.5827 0.2073 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.8438 0.4191 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
0.9540 -0.5976 1.6057 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
0.1757 -0.6351 2.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.3439 0.0738 3.7440 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.6218 -1.7907 1.5304 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.2075 -2.3797 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.1225 -2.9130 0.2095 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.1447 -2.1765 -0.5946 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.1808 -1.2476 -0.1739 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-4.5467 -1.9478 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-5.6946 -0.9521 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-5.6466 0.0760 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-4.2803 0.6885 -1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-4.1867 1.8950 -2.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.9505 2.4951 -2.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-1.7900 1.8937 -1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-1.8669 0.6898 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-3.1073 0.0606 -0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.7564 -1.0559 1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.3206 -0.3524 2.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
1.9859 1.6287 1.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
2.8610 2.6063 1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
3.6073 2.3962 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
4.6538 3.6853 -0.2322 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-1.5461 -1.6036 3.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.3352 -2.7162 2.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
6.7932 -1.5602 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
5.4979 -0.9901 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
5.1165 -1.8289 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
6.6392 1.3577 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
6.8599 2.0231 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
7.8097 0.6434 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
2.4607 -0.7272 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
0.9075 -1.4194 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-1.9309 -2.3766 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-4.6341 -2.7168 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-4.6475 -2.4734 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-6.6538 -1.4822 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-5.6428 -0.4450 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-5.9373 -0.4021 -2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-6.3826 0.8632 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-5.0862 2.3789 -2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-2.8935 3.4321 -2.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-0.8232 2.3604 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-0.9368 0.2512 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
1.4168 1.8577 2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
2.9440 3.5460 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
1 6 1 0
|
| 62 |
9 1 2 0
|
| 63 |
1 32 1 0
|
6s56/6s56_input_conf_7.sdf
CHANGED
|
@@ -2,62 +2,62 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
56 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
-0.
|
| 7 |
-
|
| 8 |
-
|
| 9 |
-
|
| 10 |
-
|
| 11 |
-
|
| 12 |
-
|
| 13 |
-
2.
|
| 14 |
-
2.
|
| 15 |
-
1.
|
| 16 |
-
0.
|
| 17 |
-
|
| 18 |
-
-1.
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-
|
| 22 |
-
-
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
|
| 35 |
-
4.
|
| 36 |
-
4.
|
| 37 |
-
|
| 38 |
-
-0.
|
| 39 |
-
-0.
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
|
| 47 |
-
0.
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-
|
| 53 |
-
-4.
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-0.
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
-
4.
|
| 61 |
1 6 1 0
|
| 62 |
9 1 2 0
|
| 63 |
1 32 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
56 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.1568 0.9527 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.9170 0.3434 -3.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
6.8695 -0.7771 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
5.6901 -1.2453 0.9364 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
6.0579 -2.3609 1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
4.8083 -0.0116 1.7417 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 11 |
+
3.6708 -0.6438 2.3863 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
5.7440 0.7571 2.5317 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.9900 0.4524 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.3466 1.1627 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.1695 0.6025 -1.7669 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
0.3803 1.1189 -2.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.7025 2.0393 -3.5336 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.5551 -0.0855 -1.8031 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.3373 -1.2744 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.5153 -2.1120 -1.5225 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.1413 -1.3629 -0.0876 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.8965 -0.1483 0.1526 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.3779 0.5839 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-2.9629 0.1008 2.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-3.9264 -1.0772 2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-4.8778 -0.9115 1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-6.2290 -1.2523 1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-7.0914 -1.1334 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-6.6072 -0.6877 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-5.2583 -0.3565 -0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-4.3776 -0.4573 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.4581 0.6589 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-2.8298 1.7878 -1.3864 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.8802 2.3862 -1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
4.0456 2.8791 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
4.6920 2.1694 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
6.1398 2.8806 0.5891 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-1.6074 0.9962 -3.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.6800 -0.5292 -3.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
6.5750 -0.0641 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
7.3313 -1.6190 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
7.6176 -0.3265 0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
6.8008 -2.0350 2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
6.4772 -3.1889 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
5.1757 -2.7517 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
2.5822 -0.5005 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
0.9057 -0.3128 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.1518 -2.1837 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-2.6077 1.6570 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-1.2799 0.5302 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-2.1498 -0.1513 3.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-3.4920 0.9448 3.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-4.4748 -1.1645 3.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-3.3716 -2.0126 2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-6.6183 -1.6095 2.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-8.1416 -1.3929 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-7.2816 -0.5988 -1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-4.9182 -0.0157 -1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
2.4184 2.9901 -2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
4.4432 3.8336 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
1 6 1 0
|
| 62 |
9 1 2 0
|
| 63 |
1 32 1 0
|
6s56/6s56_input_conf_8.sdf
CHANGED
|
@@ -2,62 +2,62 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
56 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
5.
|
| 6 |
-
-0.
|
| 7 |
-
|
| 8 |
-
7.
|
| 9 |
-
8.
|
| 10 |
-
6.
|
| 11 |
-
6.
|
| 12 |
-
7.
|
| 13 |
-
4.
|
| 14 |
-
2.
|
| 15 |
-
1.
|
| 16 |
-
0.
|
| 17 |
-
0.
|
| 18 |
-
-1.
|
| 19 |
-
-2.
|
| 20 |
-
-1.
|
| 21 |
-
-3.
|
| 22 |
-
-3.
|
| 23 |
-
-4.
|
| 24 |
-
-5.
|
| 25 |
-
-6.
|
| 26 |
-
-6.
|
| 27 |
-
-7.
|
| 28 |
-
-7.
|
| 29 |
-
-6.
|
| 30 |
-
-5.
|
| 31 |
-
-5.
|
| 32 |
-
-2.
|
| 33 |
-
-2.
|
| 34 |
-
2.
|
| 35 |
-
3.
|
| 36 |
-
5.
|
| 37 |
-
6.
|
| 38 |
-
|
| 39 |
-
-0.
|
| 40 |
-
6.
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
8.
|
| 45 |
-
|
| 46 |
-
4.
|
| 47 |
-
2.
|
| 48 |
-
-4.
|
| 49 |
-
-3.
|
| 50 |
-
-3.
|
| 51 |
-
-5.
|
| 52 |
-
-5.
|
| 53 |
-
-7.
|
| 54 |
-
-6.
|
| 55 |
-
-8.
|
| 56 |
-
-8.
|
| 57 |
-
-6.
|
| 58 |
-
-4.
|
| 59 |
-
1.
|
| 60 |
-
3.
|
| 61 |
1 6 1 0
|
| 62 |
9 1 2 0
|
| 63 |
1 32 1 0
|
|
@@ -77,7 +77,7 @@
|
|
| 77 |
14 28 1 0
|
| 78 |
15 16 2 0
|
| 79 |
15 17 1 0
|
| 80 |
-
18 17 1
|
| 81 |
18 19 1 0
|
| 82 |
18 27 1 0
|
| 83 |
18 28 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
56 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.3455 0.5711 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.3987 -0.7554 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
7.1325 3.0461 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
7.0017 1.7768 -1.2351 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
8.0512 1.6680 -2.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
6.8928 0.3618 -0.2690 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 11 |
+
6.7209 -0.7585 -1.1745 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
7.9992 0.3678 0.6599 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
4.1936 0.1576 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.9229 0.2359 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.8317 -0.2001 -0.3274 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
0.4877 -0.2031 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.0243 0.1965 1.0931 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.7636 -0.8404 -0.6387 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.2883 -1.9128 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.7376 -2.9781 0.2298 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.5797 -1.6187 0.3679 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.9509 -0.2559 0.0429 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-4.0636 0.5931 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-5.4022 0.3671 2.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-6.5451 0.7908 1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-6.4335 0.2172 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-7.5821 0.2017 -1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-7.5314 -0.2938 -2.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-6.3320 -0.7762 -2.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-5.1806 -0.7565 -2.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-5.2057 -0.2466 -0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.6687 0.1840 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-2.4772 1.2663 -1.2414 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.8132 0.7296 1.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
3.9541 1.1376 2.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
5.2270 1.0604 1.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
6.5279 1.6446 2.8406 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-0.0431 -1.7528 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.3390 -0.0790 -1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
6.2383 3.2324 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
7.2213 3.8864 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
8.0194 3.0401 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
9.0456 1.5944 -1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
8.0254 2.5506 -2.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
7.8702 0.8002 -2.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
4.3034 -0.2289 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
2.0618 -0.5571 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-4.1624 -2.2845 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-3.9682 1.6599 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-3.2466 0.3625 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-5.5098 -0.6899 2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-5.4465 0.9440 2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-7.4923 0.4806 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-6.5606 1.8847 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-8.5278 0.5785 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-8.4281 -0.3031 -3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-6.2909 -1.1679 -3.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-4.2598 -1.1489 -2.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
1.8554 0.8117 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
3.8324 1.5211 3.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
1 6 1 0
|
| 62 |
9 1 2 0
|
| 63 |
1 32 1 0
|
|
|
|
| 77 |
14 28 1 0
|
| 78 |
15 16 2 0
|
| 79 |
15 17 1 0
|
| 80 |
+
18 17 1 1
|
| 81 |
18 19 1 0
|
| 82 |
18 27 1 0
|
| 83 |
18 28 1 0
|
6s56/6s56_input_conf_9.sdf
CHANGED
|
@@ -2,62 +2,62 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
56 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
4.
|
| 6 |
-
|
| 7 |
-
|
| 8 |
-
|
| 9 |
-
|
| 10 |
-
5.
|
| 11 |
-
|
| 12 |
-
|
| 13 |
-
3.
|
| 14 |
-
2.
|
| 15 |
-
1.
|
| 16 |
-
|
| 17 |
-
|
| 18 |
-
-1.
|
| 19 |
-
-1.
|
| 20 |
-
-1.
|
| 21 |
-
-2.
|
| 22 |
-
-3.
|
| 23 |
-
-2.
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-5.
|
| 27 |
-
-6.
|
| 28 |
-
-
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
-4.
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
-
|
| 39 |
-
0.
|
| 40 |
-
|
| 41 |
-
5.
|
| 42 |
-
|
| 43 |
-
7.
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
3.
|
| 47 |
-
0.
|
| 48 |
-
-3.
|
| 49 |
-
-
|
| 50 |
-
-2.
|
| 51 |
-
-3.
|
| 52 |
-
-
|
| 53 |
-
-4.
|
| 54 |
-
-
|
| 55 |
-
-7.
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
1 6 1 0
|
| 62 |
9 1 2 0
|
| 63 |
1 32 1 0
|
|
@@ -77,7 +77,7 @@
|
|
| 77 |
14 28 1 0
|
| 78 |
15 16 2 0
|
| 79 |
15 17 1 0
|
| 80 |
-
18 17 1
|
| 81 |
18 19 1 0
|
| 82 |
18 27 1 0
|
| 83 |
18 28 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
56 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.5825 0.9293 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.9515 1.0737 2.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
4.9833 -2.0385 -1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
6.1359 -1.1873 -0.7673 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
7.3808 -1.9797 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
5.8738 -0.1490 0.5713 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 11 |
+
5.3521 -0.9843 1.6382 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
7.0575 0.6546 0.7893 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.3375 0.8753 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.2863 1.6963 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
0.9970 1.6757 0.8296 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
0.5385 0.8889 1.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.2354 0.1685 2.5872 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.7679 0.8155 1.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.9757 1.6996 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.4457 2.7910 -0.1074 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.8254 1.1472 -0.9120 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.1368 -0.2401 -0.6160 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.4328 -1.1376 -1.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-2.9978 -2.5540 -1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-4.4840 -2.5263 -1.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-5.2624 -1.5514 -1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-6.6547 -1.7190 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-7.4260 -0.8312 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-6.8168 0.2377 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-5.4361 0.4218 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-4.6377 -0.4582 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.4083 -0.3685 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-2.3771 -1.3681 1.4518 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.4967 2.5896 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
3.7337 2.6487 -1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
4.7838 1.8148 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
6.2469 1.9429 -1.9516 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-1.1113 2.1019 2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.2363 0.3854 2.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
4.7396 -2.7495 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
5.2187 -2.6047 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
4.1054 -1.4248 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.5387 -2.5745 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
8.2484 -1.3203 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
7.3297 -2.6563 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
3.2111 0.1793 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
0.3252 2.3343 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.0774 1.6205 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-1.3497 -1.1754 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-2.5576 -0.7143 -2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-2.8456 -3.0213 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-2.4629 -3.1691 -2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-4.8918 -3.5384 -1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-4.6139 -2.2363 -3.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-7.1474 -2.5498 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-8.5014 -0.9748 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-7.4162 0.9301 0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-4.9890 1.2670 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
1.6998 3.2522 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
3.8679 3.3476 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
1 6 1 0
|
| 62 |
9 1 2 0
|
| 63 |
1 32 1 0
|
|
|
|
| 77 |
14 28 1 0
|
| 78 |
15 16 2 0
|
| 79 |
15 17 1 0
|
| 80 |
+
18 17 1 6
|
| 81 |
18 19 1 0
|
| 82 |
18 27 1 0
|
| 83 |
18 28 1 0
|
6s57/6s57_input_conf_0.sdf
CHANGED
|
@@ -2,64 +2,64 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-0.
|
| 6 |
-
-
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-
|
| 10 |
-
|
| 11 |
-
1.
|
| 12 |
-
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-4.
|
| 17 |
-
-
|
| 18 |
-
-
|
| 19 |
-
-
|
| 20 |
-
-6.
|
| 21 |
-
-
|
| 22 |
-
-
|
| 23 |
-
0.
|
| 24 |
-
1.
|
| 25 |
-
|
| 26 |
-
2.
|
| 27 |
-
|
| 28 |
-
3.
|
| 29 |
-
3.
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
|
| 44 |
-
2.
|
| 45 |
-
|
| 46 |
-
|
| 47 |
-
-
|
| 48 |
-
-2.
|
| 49 |
-
-6.
|
| 50 |
-
0.
|
| 51 |
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
5.
|
| 62 |
-
|
| 63 |
1 9 2 0
|
| 64 |
10 1 1 0
|
| 65 |
1 19 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.7550 0.5905 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.5624 0.0823 1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.8097 -0.3843 2.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-6.3261 0.7857 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-7.3902 -0.0759 1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
1.9692 1.7592 -4.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.0629 1.3508 -2.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.2312 0.9064 -3.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-1.1249 0.5290 -2.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-1.7151 0.1871 0.0264 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.5227 0.2936 2.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.0198 -0.4826 1.3653 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-4.4386 -1.6122 0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.8568 -2.6789 0.6723 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-5.6434 -1.3528 0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-6.1345 -0.0249 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.9488 0.5131 1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-4.8622 1.6400 1.7058 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
0.5241 1.0378 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1.4387 1.3868 -1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.0788 1.8605 -1.0858 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 26 |
+
2.9627 3.1852 -0.5169 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
4.0302 1.5768 -2.1395 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
3.4348 0.7465 0.1763 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
3.5862 -0.6684 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.7978 -1.5740 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
3.4439 -1.7968 2.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
3.7934 -0.5206 2.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
4.9330 0.2568 2.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
4.4984 1.2460 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-2.9831 0.3346 2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-2.5855 -1.3672 2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-7.0901 0.3334 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-6.6318 1.8137 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-5.3970 0.8411 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-7.2114 -0.6163 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-7.7278 0.9312 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-8.2064 -0.5855 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
1.4083 1.8882 -5.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
2.7293 0.9920 -4.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
2.4438 2.7228 -3.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-0.5597 0.8530 -4.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-2.1145 0.1865 -2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.6049 -0.1116 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-6.1567 -2.0886 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
0.8434 1.1263 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
4.6410 -0.9577 -0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
3.1754 -0.8062 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
2.6778 -2.5536 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
1.7881 -1.1777 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
2.7545 -2.3921 2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
4.3471 -2.4078 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
4.1203 -0.8191 3.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
2.9076 0.1103 2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
5.4616 0.8264 2.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
5.6748 -0.4398 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
5.3788 1.5422 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
4.1146 2.1410 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
1 9 2 0
|
| 64 |
10 1 1 0
|
| 65 |
1 19 1 0
|
6s57/6s57_input_conf_1.sdf
CHANGED
|
@@ -2,64 +2,64 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-2.
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-
|
| 10 |
-
2.
|
| 11 |
-
1.
|
| 12 |
-
0.
|
| 13 |
-
-0.
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
-
|
| 18 |
-
-
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-5.
|
| 22 |
-
-5.
|
| 23 |
-
0.
|
| 24 |
-
1.
|
| 25 |
-
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
3.
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-7.
|
| 38 |
-
-7.
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
3.
|
| 44 |
-
3.
|
| 45 |
-
2.
|
| 46 |
-
0.
|
| 47 |
-
-1.
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
0.
|
| 51 |
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
6.
|
| 59 |
-
|
| 60 |
-
6.
|
| 61 |
-
|
| 62 |
-
|
| 63 |
1 9 2 0
|
| 64 |
10 1 1 0
|
| 65 |
1 19 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.5284 0.7548 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.8987 0.4232 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.7440 0.6798 1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-8.0580 -1.3774 1.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-7.1503 -1.7830 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.8197 0.6303 -3.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.7008 0.6881 -2.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
0.4290 0.2514 -2.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-0.6682 0.2807 -1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-1.5807 0.8289 0.3486 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-3.3646 -0.0984 -0.8365 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-5.1182 0.3240 1.1748 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-6.0372 1.1640 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-5.8825 2.3373 0.3373 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-7.2148 0.4719 0.4622 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-7.0689 -0.9343 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-5.6301 -0.9351 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-5.0431 -1.9049 1.7730 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
0.7301 1.1943 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1.8402 1.1557 -1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.3784 1.7527 -0.3458 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 26 |
+
3.0429 2.9361 0.4214 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
4.3983 1.8173 -1.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
3.7913 0.5175 0.7532 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
3.9400 -0.8779 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
5.2329 -1.1397 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
6.4417 -1.4708 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
6.6548 -0.6333 1.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.1456 0.8039 1.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
4.6547 0.9054 1.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.6836 1.7420 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-3.3516 0.0678 2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-7.9084 -2.4296 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-7.9442 -0.7885 2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-9.0909 -1.2546 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-8.1328 -1.6872 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-6.9798 -2.8420 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-6.3968 -1.4795 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
3.6341 -0.0003 -2.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
3.1834 1.6367 -3.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
2.4876 0.1909 -4.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.2704 -0.1182 -3.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-1.6223 -0.0682 -2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-1.3400 1.2290 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-7.9917 0.8960 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
0.8686 1.5725 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
3.8491 -1.5577 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
3.0909 -1.1237 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
5.0719 -1.9970 -1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
5.4902 -0.3061 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
6.3898 -2.5258 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
7.3370 -1.3914 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
7.7318 -0.6168 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
6.1977 -1.1464 2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
6.4003 1.2707 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
6.6749 1.3730 2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
4.4238 1.9308 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
4.3894 0.2859 2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
1 9 2 0
|
| 64 |
10 1 1 0
|
| 65 |
1 19 1 0
|
6s57/6s57_input_conf_2.sdf
CHANGED
|
@@ -2,64 +2,64 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-1.
|
| 6 |
-
-
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-
|
| 10 |
-
2.
|
| 11 |
-
1.
|
| 12 |
-
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-4.
|
| 17 |
-
-
|
| 18 |
-
-
|
| 19 |
-
-6.
|
| 20 |
-
-
|
| 21 |
-
-
|
| 22 |
-
-
|
| 23 |
-
|
| 24 |
-
1.
|
| 25 |
-
2.
|
| 26 |
-
|
| 27 |
-
2.
|
| 28 |
-
3.
|
| 29 |
-
3.
|
| 30 |
-
4.
|
| 31 |
-
5.
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
|
| 44 |
-
2.
|
| 45 |
-
|
| 46 |
-
|
| 47 |
-
-
|
| 48 |
-
-2.
|
| 49 |
-
-
|
| 50 |
-
-0.
|
| 51 |
-
3.
|
| 52 |
-
2.
|
| 53 |
-
|
| 54 |
-
4.
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
5.
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
1 9 2 0
|
| 64 |
10 1 1 0
|
| 65 |
1 19 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.9049 1.1628 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.8970 -0.0692 1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.2141 -0.2114 2.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-6.1410 -1.1298 -1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-7.5598 -1.3105 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.0571 2.3478 -3.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.0670 1.9215 -2.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.2013 2.5237 -2.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-1.1689 2.1569 -1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-1.9415 0.8363 0.2982 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.8817 -0.6297 1.7638 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.3985 -0.1627 1.2930 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-5.0336 0.9816 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-4.6446 2.1267 1.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-6.1564 0.6497 0.2150 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-6.2800 -0.7767 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-5.0490 -1.2615 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-4.7173 -2.4322 0.9389 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
0.3508 0.5587 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1.3463 0.9633 -1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.9802 0.2530 -1.2954 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 26 |
+
3.9611 1.2531 -1.6550 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.9449 -1.0431 -1.9271 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
3.1161 0.0510 0.3842 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
3.1701 1.2486 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
4.2502 1.2108 2.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
5.6429 0.8617 1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
5.9006 -0.6449 1.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.0598 -1.4278 0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
3.5554 -1.2450 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.1973 -1.1711 2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-3.2518 0.6005 2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-6.1868 -2.2129 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-5.1867 -0.7853 -1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-6.9396 -0.6517 -2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-7.6074 -1.0788 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-8.4446 -0.8653 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-7.6255 -2.3986 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.7107 3.1305 -3.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
2.6540 1.5021 -3.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
1.5462 2.7412 -4.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-0.4511 3.2895 -3.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-2.1339 2.6639 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.7841 1.3981 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-6.7549 1.3589 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
0.5912 -0.2266 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
3.3321 2.1441 0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
2.1868 1.3736 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
3.9644 0.5241 3.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
4.2906 2.2062 2.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
6.3845 1.3036 2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
5.8199 1.3150 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
5.7410 -1.0656 2.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
6.9606 -0.8068 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
5.3734 -1.1669 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
5.2950 -2.4867 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
3.0302 -2.0486 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
3.2539 -1.3548 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
1 9 2 0
|
| 64 |
10 1 1 0
|
| 65 |
1 19 1 0
|
6s57/6s57_input_conf_3.sdf
CHANGED
|
@@ -2,64 +2,64 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-0.
|
| 6 |
-
-2.
|
| 7 |
-
-3.
|
| 8 |
-
-7.
|
| 9 |
-
-
|
| 10 |
-
2.
|
| 11 |
-
1.
|
| 12 |
-
0.
|
| 13 |
-
-0.
|
| 14 |
-
-1.
|
| 15 |
-
-
|
| 16 |
-
-4.
|
| 17 |
-
-
|
| 18 |
-
-
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-5.
|
| 22 |
-
-
|
| 23 |
-
0.
|
| 24 |
-
1.
|
| 25 |
-
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
3.
|
| 29 |
-
|
| 30 |
-
5.
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
-3.
|
| 36 |
-
-
|
| 37 |
-
-7.
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-6.
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
0.
|
| 47 |
-
-1.
|
| 48 |
-
-1.
|
| 49 |
-
-
|
| 50 |
-
|
| 51 |
-
3.
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
|
| 55 |
-
|
| 56 |
-
6.
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
4.
|
| 61 |
-
|
| 62 |
-
|
| 63 |
1 9 2 0
|
| 64 |
10 1 1 0
|
| 65 |
1 19 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.4918 1.0178 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.8181 0.1517 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.5556 -1.1948 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-7.8408 -1.4755 1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-7.1002 0.9398 1.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.6816 3.9821 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.6231 2.9186 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
0.3193 3.2908 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-0.7220 2.3550 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-1.4784 0.0099 -0.5025 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-3.3766 1.2011 0.1476 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.9503 -0.9950 0.1243 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-5.9099 -0.7284 -0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-5.7738 -0.6743 -2.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-7.1055 -0.5300 -0.1455 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-6.9327 -0.4827 1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-5.4566 -0.9050 1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-4.8377 -1.0956 2.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
0.7996 0.6322 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1.8531 1.5674 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.4490 0.9025 -1.4035 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 26 |
+
3.2532 0.1657 -2.6366 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
4.4740 1.9161 -1.3035 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
3.7376 -0.2353 -0.1552 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
3.8286 0.2835 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
5.1877 0.8488 1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
6.3983 -0.0504 1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
6.1427 -1.5421 1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.1369 -2.1908 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
4.6779 -1.3204 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.4594 -1.6379 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-3.1058 -1.8529 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-7.6786 -2.4947 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-7.6534 -1.4840 3.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-8.8966 -1.2283 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-8.1167 1.3084 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-6.9022 0.9885 2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-6.4062 1.6326 1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.2637 4.9723 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
3.1273 4.0418 -1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
3.4503 3.7876 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.0924 4.3270 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-1.7045 2.7145 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-1.1689 -0.9167 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-7.9135 -0.1926 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
1.0109 -0.4063 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
3.5343 -0.5143 1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
3.0704 1.0589 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
5.1444 1.0906 2.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
5.3608 1.8063 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
7.1991 0.2645 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
6.7939 0.1317 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
5.8162 -1.7215 2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
7.1004 -2.0674 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
5.6025 -3.0974 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
4.2673 -2.5465 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
5.5400 -0.9150 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
4.1396 -1.9717 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
1 9 2 0
|
| 64 |
10 1 1 0
|
| 65 |
1 19 1 0
|
6s57/6s57_input_conf_4.sdf
CHANGED
|
@@ -2,64 +2,64 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-3.
|
| 7 |
-
-4.
|
| 8 |
-
-
|
| 9 |
-
-
|
| 10 |
-
|
| 11 |
-
1.
|
| 12 |
-
0.
|
| 13 |
-
-0.
|
| 14 |
-
-2.
|
| 15 |
-
-3.
|
| 16 |
-
-4.
|
| 17 |
-
-
|
| 18 |
-
-
|
| 19 |
-
-4.
|
| 20 |
-
-5.
|
| 21 |
-
-5.
|
| 22 |
-
-
|
| 23 |
-
|
| 24 |
-
1.
|
| 25 |
-
2.
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
4.
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
-5.
|
| 36 |
-
-4.
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
|
| 44 |
-
3.
|
| 45 |
-
2.
|
| 46 |
-
0.
|
| 47 |
-
-1.
|
| 48 |
-
-2.
|
| 49 |
-
-3.
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
2.
|
| 53 |
-
|
| 54 |
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
5.
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
1 9 2 0
|
| 64 |
10 1 1 0
|
| 65 |
1 19 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.0485 1.2731 -1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-3.3982 2.0591 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.5798 1.8664 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-6.5008 -2.0543 1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-4.4328 -2.8468 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.7868 1.0105 -3.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.4795 1.0814 -2.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
0.4419 1.8518 -3.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-0.8042 1.9483 -2.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.2713 1.3169 -0.5349 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-3.4688 2.9117 -1.7306 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.6183 0.5708 0.7689 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-4.0306 0.2846 1.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.3158 1.0246 2.6159 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-4.3151 -1.0170 2.2911 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-5.1511 -1.6689 1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-5.3096 -0.5147 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-5.9565 -0.5631 -0.7380 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-0.0306 0.4863 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1.2240 0.3924 -1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.4581 -0.6465 -0.5435 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 26 |
+
3.0316 -1.4826 -1.5756 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
1.8690 -1.2378 0.6415 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
3.6181 0.4797 -0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
3.1940 1.5081 0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
4.0966 1.6793 2.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.3387 0.3892 2.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
5.5272 -0.4121 2.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.3478 -0.9860 1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
5.0315 0.0582 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-5.5035 1.9878 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-4.5265 2.6559 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-6.3830 -2.7792 2.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-7.1534 -2.4975 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-7.0217 -1.1792 2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-5.0348 -3.2842 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.4756 -2.5418 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-4.2219 -3.6309 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.8234 1.7507 -4.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
3.6293 1.2338 -2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
2.9183 0.0237 -3.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.5903 2.3926 -3.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-1.5643 2.5595 -2.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.3009 0.7842 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-3.9789 -1.4269 3.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-0.2080 -0.0626 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
3.1394 2.4639 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
2.1790 1.3015 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
5.0499 2.1420 1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
3.6051 2.3987 2.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
4.5602 0.6593 3.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
3.4345 -0.2312 2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
6.4267 0.2173 2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
5.7204 -1.2440 3.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
6.2884 -1.4810 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
4.5846 -1.7721 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
5.6888 0.9309 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
5.2537 -0.3585 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
1 9 2 0
|
| 64 |
10 1 1 0
|
| 65 |
1 19 1 0
|
6s57/6s57_input_conf_5.sdf
CHANGED
|
@@ -2,64 +2,64 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-0.
|
| 6 |
-
-2.
|
| 7 |
-
-3.
|
| 8 |
-
-
|
| 9 |
-
-
|
| 10 |
-
2.
|
| 11 |
-
1.
|
| 12 |
-
0.
|
| 13 |
-
-0.
|
| 14 |
-
-1.
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
-
|
| 18 |
-
-
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-
|
| 22 |
-
-6.
|
| 23 |
-
0.
|
| 24 |
-
1.
|
| 25 |
-
|
| 26 |
-
|
| 27 |
-
3.
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-6.
|
| 42 |
-
-
|
| 43 |
-
|
| 44 |
-
3.
|
| 45 |
-
2.
|
| 46 |
-
0.
|
| 47 |
-
-1.
|
| 48 |
-
-1.
|
| 49 |
-
-
|
| 50 |
-
0.
|
| 51 |
-
|
| 52 |
-
|
| 53 |
-
4.
|
| 54 |
-
|
| 55 |
-
|
| 56 |
-
6.
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
1 9 2 0
|
| 64 |
10 1 1 0
|
| 65 |
1 19 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.5884 0.7076 -0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.9742 0.4204 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.8959 0.9205 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-8.6123 0.0805 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-7.4511 -1.1373 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.8936 0.1764 -3.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.7179 0.3741 -2.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
0.4893 -0.2063 -2.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-0.6469 -0.0448 -1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-1.6866 0.9287 0.2525 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-3.3712 -0.3254 -0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-5.1604 0.2308 1.1838 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-5.4000 -0.9742 1.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-4.6385 -1.6201 2.4637 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-6.6777 -1.3685 1.4388 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-7.2986 -0.4725 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-6.2228 0.6244 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-6.3051 1.6642 -0.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
0.6289 1.2926 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1.7751 1.1212 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.2865 1.8946 -0.4858 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 26 |
+
3.0419 2.4818 0.8169 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.7871 2.7026 -1.5764 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
4.3434 0.5690 -0.2400 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
3.9444 -0.3956 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
4.6598 -0.1991 2.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
5.9721 -0.9752 2.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
7.0945 -0.4197 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.7309 -0.2290 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
5.7771 0.9410 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.4236 0.7247 2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-4.0551 1.9952 1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-9.0503 0.8018 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-9.3396 -0.7219 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-8.4690 0.5976 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-8.1180 -2.0047 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-6.4863 -1.4886 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-7.8614 -0.4381 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
3.7076 -0.3417 -2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
3.2458 1.1345 -3.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
2.6238 -0.4402 -4.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.3959 -0.7938 -3.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-1.5664 -0.5180 -2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-1.5027 1.5143 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-7.0100 -2.2902 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
0.6960 1.8871 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
4.0940 -1.4104 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
2.8665 -0.3213 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
4.8199 0.8613 2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
4.0067 -0.5902 2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
5.7948 -2.0255 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
6.3141 -0.9763 3.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
7.9469 -1.1075 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
7.4404 0.5333 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
7.6639 -0.0052 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
6.3407 -1.1580 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
5.9515 1.3021 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
6.0027 1.7670 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
1 9 2 0
|
| 64 |
10 1 1 0
|
| 65 |
1 19 1 0
|
6s57/6s57_input_conf_6.sdf
CHANGED
|
@@ -2,64 +2,64 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-2.
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-5.
|
| 10 |
-
|
| 11 |
-
1.
|
| 12 |
-
0.
|
| 13 |
-
-0.
|
| 14 |
-
-2.
|
| 15 |
-
-
|
| 16 |
-
-4.
|
| 17 |
-
-
|
| 18 |
-
-4.
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-
|
| 22 |
-
-
|
| 23 |
-
|
| 24 |
-
1.
|
| 25 |
-
2.
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
4.
|
| 31 |
-
5.
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-6.
|
| 41 |
-
-
|
| 42 |
-
-5.
|
| 43 |
-
3.
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
0.
|
| 47 |
-
-1.
|
| 48 |
-
-2.
|
| 49 |
-
-
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
2.
|
| 53 |
-
4.
|
| 54 |
-
|
| 55 |
-
|
| 56 |
-
5.
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
1 9 2 0
|
| 64 |
10 1 1 0
|
| 65 |
1 19 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.0433 2.1192 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-3.4707 2.3940 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.7437 1.5693 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.7476 -2.4935 1.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-5.2371 -2.7453 2.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
3.0358 3.3669 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.6444 2.8806 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
0.6479 3.8355 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-0.6752 3.4608 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.3479 1.6529 -0.3766 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-3.5251 3.6213 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.5215 0.1438 0.3272 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-4.6252 -0.7629 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-4.8655 -0.5373 -1.8519 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-4.3758 -2.0128 -0.1684 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-4.1453 -1.9940 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.2561 -0.4810 1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-4.1197 0.0650 2.6000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-0.0639 1.1573 -0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1.2720 1.5276 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.4041 0.1717 -1.4039 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 26 |
+
3.7404 0.6608 -1.6555 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
1.7579 -0.7277 -2.3386 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
2.4182 -0.5959 0.1257 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
2.9092 0.1854 1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
4.4245 0.2718 1.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
5.2028 -1.0257 1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
4.5849 -2.2551 1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
3.1786 -2.6449 1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.7557 -2.0452 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-5.2139 1.9436 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-5.4123 1.7424 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-2.5530 -2.4243 2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-2.6176 -3.5377 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.9772 -1.9021 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-6.2297 -2.3371 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-5.0932 -2.6755 3.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-5.2464 -3.8054 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
3.7286 3.0229 -0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
3.0838 4.4620 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
3.3658 3.0352 -2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.8891 4.8980 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-1.3939 4.2520 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.4784 0.6532 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-4.4340 -2.8373 -0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-0.3235 0.0999 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
2.5009 1.2012 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
2.4778 -0.2311 2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
4.8141 1.0127 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
4.6527 0.6732 2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
6.2140 -0.8830 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
5.3451 -1.2125 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
4.5708 -2.1232 2.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
5.2557 -3.1036 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
3.1467 -3.7392 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
2.4442 -2.3995 2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
1.8476 -2.5670 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
3.5255 -2.2369 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
1 9 2 0
|
| 64 |
10 1 1 0
|
| 65 |
1 19 1 0
|
6s57/6s57_input_conf_7.sdf
CHANGED
|
@@ -2,64 +2,64 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-0.
|
| 6 |
-
-2.
|
| 7 |
-
-3.
|
| 8 |
-
-
|
| 9 |
-
-7.
|
| 10 |
-
2.
|
| 11 |
-
1.
|
| 12 |
-
|
| 13 |
-
-
|
| 14 |
-
-1.
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
-5.
|
| 18 |
-
-4.
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-
|
| 22 |
-
-
|
| 23 |
-
0.
|
| 24 |
-
1.
|
| 25 |
-
3.
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
3.
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
4.
|
| 35 |
-
-3.
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
|
| 44 |
-
3.
|
| 45 |
-
2.
|
| 46 |
-
|
| 47 |
-
-
|
| 48 |
-
-1.
|
| 49 |
-
-
|
| 50 |
-
0.
|
| 51 |
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
6.
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
1 9 2 0
|
| 64 |
10 1 1 0
|
| 65 |
1 19 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.9844 1.5404 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.3022 1.4073 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.7545 1.4692 1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.9424 -2.9063 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-7.0622 -1.9189 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.4555 1.3422 -3.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.2929 1.4198 -2.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.0024 1.4519 -3.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-1.1243 1.5143 -2.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.1709 1.5557 -0.2023 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.3805 1.2818 1.9686 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.5434 0.4020 1.0681 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-5.0709 0.4327 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-4.9009 1.3133 -1.0160 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-5.7801 -0.7201 -0.3988 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-5.6895 -1.6346 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.8417 -0.7820 1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-4.5010 -1.1191 2.8112 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
0.2967 1.5492 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1.4308 1.4917 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.0355 1.5720 -0.4553 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 26 |
+
3.9350 2.2947 -1.3296 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.8514 2.0104 0.9125 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
3.5108 -0.0720 -0.4190 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
2.6149 -0.9860 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
3.2933 -2.2379 0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.2503 -2.0045 2.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
4.7780 -0.5841 2.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.5497 -0.0172 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
4.9692 -0.3030 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.7696 1.3858 2.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-4.1784 2.4369 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.8600 -3.5967 1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-3.9242 -2.6866 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-5.4582 -3.4298 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-6.9859 -2.5721 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-7.7157 -2.4051 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-7.5571 -0.9946 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.9274 2.3263 -3.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
3.1904 0.6015 -3.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
2.1276 1.0218 -4.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-0.1511 1.4267 -4.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-2.1100 1.5298 -2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.0379 1.6242 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-6.2094 -0.9177 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
0.4397 1.6121 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
1.8319 -1.3100 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
2.1149 -0.4593 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
3.8158 -2.7727 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
2.5123 -2.9333 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
5.0919 -2.7067 1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
3.7239 -2.2766 3.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
3.9441 0.0833 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
5.4318 -0.5584 3.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
6.5737 -0.4090 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
5.6451 1.0663 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
5.2008 -1.3270 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
5.4889 0.3123 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
1 9 2 0
|
| 64 |
10 1 1 0
|
| 65 |
1 19 1 0
|
6s57/6s57_input_conf_8.sdf
CHANGED
|
@@ -2,64 +2,64 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-0.
|
| 6 |
-
-2.
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-
|
| 10 |
-
|
| 11 |
-
|
| 12 |
-
|
| 13 |
-
-0.
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
-
|
| 18 |
-
-5.
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-
|
| 22 |
-
-
|
| 23 |
-
0.
|
| 24 |
-
1.
|
| 25 |
-
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
3.
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-6.
|
| 42 |
-
-7.
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
3.
|
| 46 |
-
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
1 9 2 0
|
| 64 |
10 1 1 0
|
| 65 |
1 19 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.6741 0.7173 -2.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.7106 0.2241 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.1874 -0.1268 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.6624 -0.7162 3.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-6.9202 -1.4704 2.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
3.4506 1.6991 -3.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.0336 1.3544 -2.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.1342 1.0462 -3.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-0.1987 0.7307 -3.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.0314 0.3790 -2.0142 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-2.2191 0.3145 0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.8928 -0.1043 0.2235 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-5.4391 1.0130 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-5.4848 2.1276 0.2782 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-5.9630 0.6856 1.9997 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-5.6557 -0.6762 2.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.9815 -1.1616 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-4.5852 -2.2998 0.8694 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
0.2033 1.0410 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1.5484 1.3527 -1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.6053 1.7662 -0.0563 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 26 |
+
1.8149 1.7742 1.1560 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.3774 2.9333 -0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
3.6639 0.4257 0.0323 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
3.0649 -0.9017 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.8036 -1.2035 1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
3.9844 -1.0299 2.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
5.3461 -1.3776 2.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.8211 -0.4921 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
4.9668 0.7381 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.6323 0.6077 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-4.2458 -1.1289 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-3.7370 -0.1854 3.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-5.0807 -0.2449 4.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-4.3896 -1.7466 3.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-7.4691 -1.0437 3.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-6.6877 -2.5149 2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-7.5952 -1.4713 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
3.6539 1.4701 -4.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
4.1647 1.1165 -2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
3.6329 2.7681 -2.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1.4652 1.0498 -4.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-0.8555 0.4945 -4.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.5600 0.2141 -2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-6.3220 1.4066 2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-0.1361 1.0637 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
2.1247 -1.0069 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
3.7107 -1.6726 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
1.9648 -0.6021 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
2.4631 -2.2466 1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
3.8118 -1.6637 3.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
3.9973 -0.0046 3.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
6.0928 -1.3181 2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
5.3487 -2.4274 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
5.9217 -1.1030 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
6.8391 -0.1531 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
4.8212 1.3334 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
5.5294 1.3646 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
1 9 2 0
|
| 64 |
10 1 1 0
|
| 65 |
1 19 1 0
|
6s57/6s57_input_conf_9.sdf
CHANGED
|
@@ -2,64 +2,64 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-0.
|
| 6 |
-
-
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-
|
| 10 |
-
|
| 11 |
-
1.
|
| 12 |
-
0.
|
| 13 |
-
-0.
|
| 14 |
-
-
|
| 15 |
-
-3.
|
| 16 |
-
-
|
| 17 |
-
-5.
|
| 18 |
-
-
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-
|
| 22 |
-
-
|
| 23 |
-
-0.
|
| 24 |
-
1.
|
| 25 |
-
|
| 26 |
-
|
| 27 |
-
3.
|
| 28 |
-
3.
|
| 29 |
-
|
| 30 |
-
5.
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
3.
|
| 44 |
-
|
| 45 |
-
3.
|
| 46 |
-
|
| 47 |
-
-1.
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
1 9 2 0
|
| 64 |
10 1 1 0
|
| 65 |
1 19 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.5047 0.2362 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.8704 -0.1193 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.6605 -1.1217 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-8.4558 -0.9495 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-7.5497 1.0297 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.7380 2.1688 -2.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.6576 1.4680 -2.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
0.3385 1.9290 -2.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-0.7262 1.3252 -1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-1.5185 -0.4379 -0.0471 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-3.4097 0.8286 -0.5614 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-5.0108 -0.6504 1.0361 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-5.3923 0.2109 2.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-4.7001 0.6612 2.9128 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-6.7255 0.5054 1.8424 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-7.2533 -0.0589 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-6.0392 -0.8885 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-6.0025 -1.6236 -0.8090 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
0.8016 -0.2357 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1.8781 0.3757 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.4855 -0.3488 -0.9808 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 26 |
+
4.4787 0.2518 -1.8405 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.2883 -1.7849 -0.9918 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
3.8034 0.1236 0.6249 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
3.8055 1.5586 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
5.0511 2.3089 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
6.2403 2.2238 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
6.5544 0.8629 2.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.1893 -0.3488 1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
4.7217 -0.7375 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.1776 -1.2225 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-3.6727 -2.0862 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-8.8161 -1.4203 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-8.2056 -1.7544 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-9.2806 -0.3762 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-7.8892 0.5981 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-6.6586 1.6309 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-8.3266 1.7113 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
3.4936 2.5767 -2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
2.3384 3.0159 -3.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
3.1960 1.4889 -3.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.1167 2.7729 -2.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-1.7202 1.7320 -1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-1.2142 -1.2344 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-7.1724 1.2134 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
1.0043 -1.0873 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
3.6663 1.6528 2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
2.9238 2.0355 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
5.3743 1.9933 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
4.7946 3.3714 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
7.1270 2.5768 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
6.0963 2.9418 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
7.6306 0.8334 2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
6.0612 0.7868 3.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
6.7867 -1.1949 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
6.4710 -0.1950 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
4.4130 -0.7167 2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
4.5990 -1.7819 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
1 9 2 0
|
| 64 |
10 1 1 0
|
| 65 |
1 19 1 0
|
6s9w/6s9w_input_conf_0.sdf
CHANGED
|
@@ -2,83 +2,83 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
77 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-8.
|
| 6 |
-
-8.
|
| 7 |
-
-
|
| 8 |
-
-6.
|
| 9 |
-
-
|
| 10 |
-
-4.
|
| 11 |
-
-4.
|
| 12 |
-
-3.
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-4.
|
| 17 |
-
-
|
| 18 |
-
-2.
|
| 19 |
-
-
|
| 20 |
-
-4.
|
| 21 |
-
-
|
| 22 |
-
0.
|
| 23 |
-
|
| 24 |
-
2.
|
| 25 |
-
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
6.
|
| 33 |
-
5.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
-7.
|
| 39 |
-
-7.
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
-9.
|
| 47 |
-
-
|
| 48 |
-
-3.
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-4.
|
| 53 |
-
-2.
|
| 54 |
-
-2.
|
| 55 |
-
-4.
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
|
| 59 |
-
-0.
|
| 60 |
-
2.
|
| 61 |
-
|
| 62 |
-
|
| 63 |
-
1.
|
| 64 |
-
|
| 65 |
-
|
| 66 |
-
|
| 67 |
-
|
| 68 |
-
|
| 69 |
-
|
| 70 |
-
|
| 71 |
-
|
| 72 |
-
|
| 73 |
-
|
| 74 |
-
|
| 75 |
-
-10.
|
| 76 |
-
|
| 77 |
-
-
|
| 78 |
-
-
|
| 79 |
-
|
| 80 |
-
|
| 81 |
-
7.
|
| 82 |
1 2 1 0
|
| 83 |
35 1 1 0
|
| 84 |
1 42 2 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
77 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-8.4212 -1.3567 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-8.3083 -1.8492 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-5.9635 -1.2090 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-6.0515 -0.7502 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-4.7237 -1.1458 -1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.9300 -0.1596 1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.6304 -0.2426 -2.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.4626 -0.1697 -3.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.3795 -0.9944 -3.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.4649 -1.8990 -2.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-3.6346 -1.9822 -1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.4415 1.1099 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-3.3364 1.6337 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.6941 0.8936 2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-3.2208 -0.3590 2.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-4.3271 -0.8814 2.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.4573 1.4220 3.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
0.0718 -0.4414 2.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1.5510 -0.6960 2.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
2.1316 0.1892 0.9919 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.0582 1.0370 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.1844 1.8238 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.2890 -1.6331 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
4.5105 -1.5184 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
4.2399 -0.5483 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
5.7766 -1.7437 -1.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
6.8058 -0.9448 -1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
6.5563 0.0450 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.2441 0.2460 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
8.9237 0.8457 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
9.6733 1.8807 0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
11.1763 1.8125 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-9.4103 -2.3258 -1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-7.0685 -1.7596 -1.5135 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-7.2565 -0.8429 1.0528 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.1277 1.0450 2.5224 N 0 0 1 0 0 4 0 0 0 0 0 0
|
| 41 |
+
2.8603 -0.6037 0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
3.3214 -2.1659 -1.5378 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.5672 0.8610 0.3646 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
9.4872 0.1151 -0.7298 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
1.1224 -1.9909 -0.7469 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-9.4579 -1.3964 1.1705 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-5.4727 0.4052 -2.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.3974 0.5221 -4.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-1.4728 -0.9440 -3.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-1.6192 -2.5481 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-3.6964 -2.7056 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-4.9180 1.6910 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-2.9943 2.6288 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-2.7801 -0.9509 3.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-4.7110 -1.8646 2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-1.4805 2.5154 3.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-1.4075 1.0542 4.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-0.5525 -0.7842 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
-0.2495 -0.9245 3.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
2.1078 -0.4885 3.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
1.7037 -1.7652 1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
2.8396 0.8869 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
1.5291 1.7311 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
0.4045 0.4033 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
0.6877 2.7435 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
-0.7492 2.1027 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
5.9872 -2.5016 -2.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
7.8115 -1.1226 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
5.0347 0.9959 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
9.4415 1.7202 1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
9.3095 2.8731 0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
11.5681 0.8335 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
11.6732 2.5788 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
11.4481 1.9680 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
-10.3626 -2.3579 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
-9.3952 -2.6877 -2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
-6.9661 -2.0740 -2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
-7.3412 -0.4978 1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 79 |
+
0.5644 1.3446 3.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 80 |
+
3.2092 -2.9295 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 81 |
+
7.2718 1.5330 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 82 |
1 2 1 0
|
| 83 |
35 1 1 0
|
| 84 |
1 42 2 0
|
6s9w/6s9w_input_conf_1.sdf
CHANGED
|
@@ -2,83 +2,83 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
77 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-8.
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-7.
|
| 10 |
-
-4.
|
| 11 |
-
-7.
|
| 12 |
-
-7.
|
| 13 |
-
-7.
|
| 14 |
-
-7.
|
| 15 |
-
-7.
|
| 16 |
-
-4.
|
| 17 |
-
-
|
| 18 |
-
-2.
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-1.
|
| 22 |
-
0.
|
| 23 |
-
|
| 24 |
-
|
| 25 |
-
2.
|
| 26 |
-
1.
|
| 27 |
-
|
| 28 |
-
5.
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
7.
|
| 32 |
-
7.
|
| 33 |
-
|
| 34 |
-
9.
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
-9.
|
| 38 |
-
-8.
|
| 39 |
-
-
|
| 40 |
-
0.
|
| 41 |
-
3.
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
10.
|
| 45 |
-
|
| 46 |
-
-
|
| 47 |
-
-7.
|
| 48 |
-
-7.
|
| 49 |
-
-7.
|
| 50 |
-
-7.
|
| 51 |
-
-
|
| 52 |
-
-4.
|
| 53 |
-
-2.
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-1.
|
| 58 |
-
-0.
|
| 59 |
-
0.
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
3.
|
| 63 |
-
2.
|
| 64 |
-
|
| 65 |
-
|
| 66 |
-
|
| 67 |
-
|
| 68 |
-
8.
|
| 69 |
-
5.
|
| 70 |
-
|
| 71 |
-
|
| 72 |
-
|
| 73 |
-
|
| 74 |
-
|
| 75 |
-
|
| 76 |
-
-
|
| 77 |
-
-
|
| 78 |
-
-
|
| 79 |
-
-0.
|
| 80 |
-
|
| 81 |
-
|
| 82 |
1 2 1 0
|
| 83 |
35 1 1 0
|
| 84 |
1 42 2 0
|
|
@@ -141,7 +141,7 @@
|
|
| 141 |
18 55 1 0
|
| 142 |
19 56 1 0
|
| 143 |
19 57 1 0
|
| 144 |
-
20 58 1
|
| 145 |
21 59 1 0
|
| 146 |
21 60 1 0
|
| 147 |
22 61 1 0
|
|
@@ -158,7 +158,7 @@
|
|
| 158 |
33 72 1 0
|
| 159 |
34 73 1 0
|
| 160 |
35 74 1 0
|
| 161 |
-
36 75 1
|
| 162 |
38 76 1 0
|
| 163 |
39 77 1 0
|
| 164 |
M CHG 1 36 1
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
77 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-6.8600 -3.3806 -1.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-8.1336 -3.0528 -1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-6.9830 -1.1495 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-5.8419 -1.4221 -0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-7.1360 0.0023 0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.6040 -0.6298 -0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-7.3398 1.2901 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-7.5036 2.3738 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-7.4644 2.1769 2.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-7.2687 0.8981 3.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-7.1081 -0.1881 2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.2227 0.1811 -1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-3.0379 0.9203 -1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.2100 0.8552 -0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.5955 0.0430 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.7820 -0.6938 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.9169 1.6264 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
0.5781 -0.3619 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.0333 -0.6607 -1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.0103 0.3945 -0.7471 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.3875 1.7968 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.3094 1.9683 -1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.8888 -0.1202 1.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.0779 -0.5750 2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
4.9487 -0.2757 0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
6.2836 -0.8874 2.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
7.4057 -0.8925 1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
7.3031 -0.5908 0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.0471 -0.2831 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
9.7449 -0.7998 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
10.6396 -0.6340 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
12.1058 -0.8730 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-9.2042 -3.8349 -1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-8.0934 -1.9602 -0.2918 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-5.8067 -2.5178 -1.6753 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.1684 1.0144 -1.4736 N 0 0 2 0 0 4 0 0 0 0 0 0
|
| 41 |
+
3.5885 0.0070 0.5288 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
3.8252 -0.4865 2.7215 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
8.4129 -0.5671 -0.3823 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
10.1882 -1.0930 1.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
1.6952 0.0644 1.9310 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-6.7469 -4.3314 -2.6648 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-7.3868 1.4514 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-7.6722 3.3696 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-7.6009 3.0216 3.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-7.2495 0.7455 4.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-6.9663 -1.1840 2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-4.8605 0.2461 -2.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-2.7864 1.5542 -2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-1.9849 -0.0264 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-4.0649 -1.3201 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-0.5176 1.7041 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-1.1016 2.6429 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-0.0815 -1.0832 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.3837 -0.4124 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
2.2962 -1.6608 -0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
2.1392 -0.7013 -2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
3.8302 0.4463 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
3.1755 2.5448 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
1.9650 2.0079 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
0.9128 2.9884 -1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
1.6905 1.7467 -2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
6.3809 -1.1181 3.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
8.3629 -1.1355 2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
5.9518 -0.0543 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
10.3126 -1.3357 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
10.5143 0.3837 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
12.7163 -0.7330 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
12.4614 -0.1761 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
12.2693 -1.8899 -0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
-9.1700 -4.6793 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
-10.1412 -3.6538 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
-8.9414 -1.6960 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
-4.9603 -2.7426 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 79 |
+
-0.2890 0.8641 -2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 80 |
+
3.6129 -0.6337 3.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 81 |
+
8.2226 -0.3348 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 82 |
1 2 1 0
|
| 83 |
35 1 1 0
|
| 84 |
1 42 2 0
|
|
|
|
| 141 |
18 55 1 0
|
| 142 |
19 56 1 0
|
| 143 |
19 57 1 0
|
| 144 |
+
20 58 1 6
|
| 145 |
21 59 1 0
|
| 146 |
21 60 1 0
|
| 147 |
22 61 1 0
|
|
|
|
| 158 |
33 72 1 0
|
| 159 |
34 73 1 0
|
| 160 |
35 74 1 0
|
| 161 |
+
36 75 1 1
|
| 162 |
38 76 1 0
|
| 163 |
39 77 1 0
|
| 164 |
M CHG 1 36 1
|
6s9w/6s9w_input_conf_2.sdf
CHANGED
|
@@ -2,83 +2,83 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
77 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-
|
| 7 |
-
-6.
|
| 8 |
-
-5.
|
| 9 |
-
-
|
| 10 |
-
-4.
|
| 11 |
-
-
|
| 12 |
-
-7.
|
| 13 |
-
-7.
|
| 14 |
-
-7.
|
| 15 |
-
-
|
| 16 |
-
-3.
|
| 17 |
-
-2.
|
| 18 |
-
-
|
| 19 |
-
-2.
|
| 20 |
-
-3.
|
| 21 |
-
-0.
|
| 22 |
-
|
| 23 |
-
1.
|
| 24 |
-
|
| 25 |
-
2.
|
| 26 |
-
1.
|
| 27 |
-
3.
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
0.
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
2.
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-7.
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-4.
|
| 53 |
-
-2.
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-0.
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
2.
|
| 61 |
-
|
| 62 |
-
|
| 63 |
-
|
| 64 |
-
3.
|
| 65 |
-
|
| 66 |
-
1.
|
| 67 |
-
7.
|
| 68 |
-
|
| 69 |
-
|
| 70 |
-
|
| 71 |
-
|
| 72 |
-
|
| 73 |
-
|
| 74 |
-
|
| 75 |
-
|
| 76 |
-
-
|
| 77 |
-
-
|
| 78 |
-
-
|
| 79 |
-
0.
|
| 80 |
-
|
| 81 |
-
|
| 82 |
1 2 1 0
|
| 83 |
35 1 1 0
|
| 84 |
1 42 2 0
|
|
@@ -141,7 +141,7 @@
|
|
| 141 |
18 55 1 0
|
| 142 |
19 56 1 0
|
| 143 |
19 57 1 0
|
| 144 |
-
20 58 1
|
| 145 |
21 59 1 0
|
| 146 |
21 60 1 0
|
| 147 |
22 61 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
77 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-6.9146 -3.2845 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-8.2264 -2.5171 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-6.9867 -0.4848 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-5.8083 -1.1517 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-7.1144 0.9659 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.5046 -0.5298 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-7.3869 1.8222 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-7.5206 3.1955 0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-7.3879 3.7208 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-7.1244 2.8750 -1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-6.9904 1.5013 -1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.8525 -0.8060 -1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.6213 -0.2139 -1.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.0174 0.6634 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.6684 0.9320 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.8993 0.3369 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.6925 1.3027 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
0.8014 -0.1359 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1.8758 -1.2071 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.1189 -0.7142 -0.4187 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.7462 -0.1846 -1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.6694 0.8796 -1.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.9655 -3.0169 -1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
6.1239 -2.8119 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.4765 -1.6197 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
7.4587 -3.0141 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
8.1571 -1.9527 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
7.5182 -0.7284 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.1523 -0.5660 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
7.9271 1.5649 1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
9.0969 2.3730 2.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
8.6855 3.7640 2.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-9.3497 -3.2078 0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-8.1622 -1.1549 0.5039 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-5.8000 -2.5178 0.3720 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.4652 0.3250 -1.0030 N 0 0 2 0 0 4 0 0 0 0 0 0
|
| 41 |
+
4.1322 -1.7467 -0.5126 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
5.2035 -3.6652 -1.0346 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
8.3205 0.2839 1.2934 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
6.7953 2.0284 1.5655 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
2.9448 -3.4561 -1.6164 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-6.8235 -4.4962 0.8196 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-7.4995 1.4216 2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-7.7382 3.8549 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-7.5029 4.7896 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-7.0354 3.2848 -2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-6.8004 0.8493 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-4.3159 -1.4720 -2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-2.1598 -0.4353 -2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-2.2389 1.6141 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-4.3924 0.5605 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-0.7397 1.7269 -2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-0.4511 2.1175 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-0.1066 -0.5463 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
1.1295 0.7400 0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
1.4542 -2.0966 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
2.1519 -1.5095 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
3.5297 0.1217 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
2.3942 -1.0009 -2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
3.6342 0.2337 -2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
2.0076 1.7636 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
1.3501 1.1772 -2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
7.9575 -3.9440 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
9.2177 -2.0882 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
5.6343 0.3520 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
9.5363 1.8325 3.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
9.8524 2.4562 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
7.9444 3.7125 3.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
9.5534 4.3175 3.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
8.2468 4.3313 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
-10.3162 -2.7201 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
-9.3305 -4.2846 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
-9.0286 -0.6286 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
-4.9300 -3.0300 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 79 |
+
0.1480 -0.5047 -1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 80 |
+
5.3781 -4.5927 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 81 |
+
9.2972 0.0534 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 82 |
1 2 1 0
|
| 83 |
35 1 1 0
|
| 84 |
1 42 2 0
|
|
|
|
| 141 |
18 55 1 0
|
| 142 |
19 56 1 0
|
| 143 |
19 57 1 0
|
| 144 |
+
20 58 1 6
|
| 145 |
21 59 1 0
|
| 146 |
21 60 1 0
|
| 147 |
22 61 1 0
|
6s9w/6s9w_input_conf_3.sdf
CHANGED
|
@@ -2,83 +2,83 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
77 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-6.
|
| 6 |
-
-7.
|
| 7 |
-
-6.
|
| 8 |
-
-5.
|
| 9 |
-
-7.
|
| 10 |
-
-4.
|
| 11 |
-
-7.
|
| 12 |
-
-7.
|
| 13 |
-
-7.
|
| 14 |
-
-7.
|
| 15 |
-
-7.
|
| 16 |
-
-3.
|
| 17 |
-
-2.
|
| 18 |
-
-2.
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-
|
| 22 |
-
|
| 23 |
-
1.
|
| 24 |
-
2.
|
| 25 |
-
2.
|
| 26 |
-
1.
|
| 27 |
-
|
| 28 |
-
5.
|
| 29 |
-
4.
|
| 30 |
-
6.
|
| 31 |
-
7.
|
| 32 |
-
|
| 33 |
-
5.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
-8.
|
| 38 |
-
-7.
|
| 39 |
-
-5.
|
| 40 |
-
0.
|
| 41 |
-
3.
|
| 42 |
-
|
| 43 |
-
7.
|
| 44 |
-
9.
|
| 45 |
-
|
| 46 |
-
-6.
|
| 47 |
-
-
|
| 48 |
-
-7.
|
| 49 |
-
-7.
|
| 50 |
-
-7.
|
| 51 |
-
-7.
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-2.
|
| 55 |
-
-4.
|
| 56 |
-
-1.
|
| 57 |
-
-
|
| 58 |
-
|
| 59 |
-
-0.
|
| 60 |
-
1.
|
| 61 |
-
|
| 62 |
-
|
| 63 |
-
|
| 64 |
-
3.
|
| 65 |
-
|
| 66 |
-
1.
|
| 67 |
-
|
| 68 |
-
8.
|
| 69 |
-
|
| 70 |
-
|
| 71 |
-
|
| 72 |
-
|
| 73 |
-
|
| 74 |
-
|
| 75 |
-
-9.
|
| 76 |
-
-8.
|
| 77 |
-
-8.
|
| 78 |
-
-4.
|
| 79 |
-
|
| 80 |
-
|
| 81 |
-
|
| 82 |
1 2 1 0
|
| 83 |
35 1 1 0
|
| 84 |
1 42 2 0
|
|
@@ -158,7 +158,7 @@
|
|
| 158 |
33 72 1 0
|
| 159 |
34 73 1 0
|
| 160 |
35 74 1 0
|
| 161 |
-
36 75 1
|
| 162 |
38 76 1 0
|
| 163 |
39 77 1 0
|
| 164 |
M CHG 1 36 1
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
77 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-6.3575 -2.2507 -3.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-7.7477 -2.1259 -2.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-6.7716 -0.8470 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-5.5257 -0.9565 -1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-7.0643 -0.1516 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.3152 -0.3984 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-7.0513 -0.8561 1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-7.3484 -0.2020 2.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-7.6632 1.1566 2.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-7.6794 1.8650 1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-7.3848 1.2126 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.4850 -1.2128 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.3449 -0.6827 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.0162 0.6718 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.8458 1.4834 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.9845 0.9499 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.7942 1.2452 1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
0.8975 0.3499 -0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1.7318 -0.5293 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
2.4732 0.2781 1.4478 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.7303 1.7115 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.4094 2.4463 0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.5723 -1.1017 3.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.6031 -1.4484 2.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
4.8717 -0.6628 1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
6.8841 -1.8702 2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
7.4495 -1.4756 0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
6.7317 -0.6876 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.4142 -0.2827 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
8.5363 -0.5226 -1.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
8.7399 0.1350 -3.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
10.1325 -0.0983 -3.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-8.7669 -2.7181 -3.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-7.8558 -1.4099 -1.4854 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-5.3482 -1.6431 -2.5447 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.3406 1.5507 0.1782 N 0 0 2 0 0 4 0 0 0 0 0 0
|
| 41 |
+
3.6169 -0.4184 1.9800 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
4.8158 -1.7096 3.3953 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.2678 -0.2638 -1.3558 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
9.4094 -1.1881 -1.3172 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
2.6246 -1.1494 3.9906 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-6.1194 -2.8421 -4.3130 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-6.8224 -1.9198 1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-7.3505 -0.7559 3.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-7.9078 1.6628 3.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-7.9400 2.9207 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-7.4161 1.7695 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-3.7359 -2.2627 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-1.7343 -1.3421 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-2.6413 2.5446 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-4.6275 1.5930 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-1.0706 2.1962 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-0.4079 0.5832 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
1.5154 0.7500 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.0757 -0.2019 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
1.0944 -1.2758 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
2.4315 -1.1039 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
1.7801 0.3631 2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
3.3273 2.2563 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
3.3075 1.7337 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
1.5471 3.2816 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
1.0269 2.8495 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
7.4440 -2.4798 2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
8.4653 -1.8060 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
4.8529 0.3058 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
8.5699 1.2122 -3.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
7.9949 -0.2661 -3.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
10.2399 0.3926 -4.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
10.3291 -1.1672 -3.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
10.8990 0.3027 -3.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
-9.7794 -2.6674 -2.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
-8.6129 -3.2730 -4.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
-8.7673 -1.3338 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
-4.4259 -1.7321 -2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 79 |
+
-0.1176 2.1104 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 80 |
+
5.0684 -2.2683 4.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 81 |
+
6.6689 0.3035 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 82 |
1 2 1 0
|
| 83 |
35 1 1 0
|
| 84 |
1 42 2 0
|
|
|
|
| 158 |
33 72 1 0
|
| 159 |
34 73 1 0
|
| 160 |
35 74 1 0
|
| 161 |
+
36 75 1 1
|
| 162 |
38 76 1 0
|
| 163 |
39 77 1 0
|
| 164 |
M CHG 1 36 1
|
6s9w/6s9w_input_conf_4.sdf
CHANGED
|
@@ -2,83 +2,83 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
77 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-8.
|
| 6 |
-
-
|
| 7 |
-
-6.
|
| 8 |
-
-6.
|
| 9 |
-
-
|
| 10 |
-
-4.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
-
|
| 18 |
-
-2.
|
| 19 |
-
-2.
|
| 20 |
-
-
|
| 21 |
-
-0.
|
| 22 |
-
0.
|
| 23 |
-
|
| 24 |
-
|
| 25 |
-
2.
|
| 26 |
-
1.
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
7.
|
| 35 |
-
|
| 36 |
-
8.
|
| 37 |
-
-10.
|
| 38 |
-
-8.
|
| 39 |
-
-
|
| 40 |
-
0.
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
6.
|
| 45 |
-
2.
|
| 46 |
-
-
|
| 47 |
-
-6.
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-4.
|
| 53 |
-
-
|
| 54 |
-
-2.
|
| 55 |
-
-
|
| 56 |
-
-0.
|
| 57 |
-
-1.
|
| 58 |
-
0.
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
1.
|
| 62 |
-
3.
|
| 63 |
-
3.
|
| 64 |
-
2.
|
| 65 |
-
|
| 66 |
-
1.
|
| 67 |
-
|
| 68 |
-
|
| 69 |
-
5.
|
| 70 |
-
9.
|
| 71 |
-
|
| 72 |
-
|
| 73 |
-
|
| 74 |
-
|
| 75 |
-
-10.
|
| 76 |
-
-10.
|
| 77 |
-
-8.
|
| 78 |
-
-6.
|
| 79 |
-
-0.
|
| 80 |
-
|
| 81 |
-
|
| 82 |
1 2 1 0
|
| 83 |
35 1 1 0
|
| 84 |
1 42 2 0
|
|
@@ -141,7 +141,7 @@
|
|
| 141 |
18 55 1 0
|
| 142 |
19 56 1 0
|
| 143 |
19 57 1 0
|
| 144 |
-
20 58 1
|
| 145 |
21 59 1 0
|
| 146 |
21 60 1 0
|
| 147 |
22 61 1 0
|
|
@@ -158,7 +158,7 @@
|
|
| 158 |
33 72 1 0
|
| 159 |
34 73 1 0
|
| 160 |
35 74 1 0
|
| 161 |
-
36 75 1
|
| 162 |
38 76 1 0
|
| 163 |
39 77 1 0
|
| 164 |
M CHG 1 36 1
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
77 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-8.2471 -1.1830 2.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-9.0365 -0.4668 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-6.9739 -0.2554 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-6.2563 -0.8926 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-6.3928 0.2723 -1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.8114 -1.1536 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-6.1068 1.6394 -1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-5.6021 2.1564 -2.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-5.3814 1.3111 -3.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-5.6570 -0.0530 -3.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-6.1670 -0.5707 -2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.9021 -0.2597 1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.5312 -0.5363 1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.0485 -1.7124 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.9644 -2.5968 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-4.3337 -2.3229 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.5788 -2.0382 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
0.8208 0.0047 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.0576 0.3834 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.1223 -0.7199 -0.2845 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.5080 -2.1284 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.1152 -2.1133 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
4.0083 -0.6658 -2.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
6.1797 -0.1747 -2.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.5123 -0.2225 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
7.5249 0.0893 -2.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
8.2115 0.3205 -1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
7.5489 0.2862 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.1759 0.0062 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
7.9126 0.5992 2.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
9.0734 0.8768 3.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
8.6411 0.9242 4.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-10.3507 -0.2906 1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-8.3324 -0.0481 0.2269 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-6.9008 -1.3392 2.1616 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.1881 -1.2567 -0.1283 N 0 0 1 0 0 4 0 0 0 0 0 0
|
| 41 |
+
4.1643 -0.5321 -1.2787 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
5.2634 -0.4396 -3.2497 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
8.3370 0.5373 1.2578 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
6.7599 0.4587 2.9738 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
2.9768 -0.9427 -3.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-8.7445 -1.6001 3.4633 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-6.2909 2.3087 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-5.4027 3.2218 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-5.0073 1.7167 -4.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-5.4959 -0.7069 -4.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-6.4036 -1.6299 -2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-4.2653 0.6529 2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-1.8607 0.1744 2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-2.6322 -3.5243 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-5.0339 -3.0325 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-0.4476 -3.1049 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-0.1230 -1.8665 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
0.0582 0.7886 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
1.0897 -0.1693 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
2.4766 1.3195 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
1.7766 0.5889 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
3.5885 -0.6454 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
3.1541 -2.8143 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
2.4378 -2.5451 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
0.6907 -3.1212 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
1.0938 -1.6922 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
8.0370 0.1191 -3.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
9.2808 0.5302 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
5.6448 -0.0359 1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
9.8233 0.0885 3.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
9.5287 1.8365 3.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
9.5061 1.1040 5.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
7.9134 1.7276 5.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
8.1742 -0.0232 5.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
-10.8453 -0.6464 2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
-10.9691 0.2097 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
-8.8370 0.4234 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
-6.3778 -1.8151 2.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 79 |
+
-0.5297 -0.9417 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 80 |
+
5.4528 -0.4810 -4.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 81 |
+
9.3219 0.7122 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 82 |
1 2 1 0
|
| 83 |
35 1 1 0
|
| 84 |
1 42 2 0
|
|
|
|
| 141 |
18 55 1 0
|
| 142 |
19 56 1 0
|
| 143 |
19 57 1 0
|
| 144 |
+
20 58 1 1
|
| 145 |
21 59 1 0
|
| 146 |
21 60 1 0
|
| 147 |
22 61 1 0
|
|
|
|
| 158 |
33 72 1 0
|
| 159 |
34 73 1 0
|
| 160 |
35 74 1 0
|
| 161 |
+
36 75 1 6
|
| 162 |
38 76 1 0
|
| 163 |
39 77 1 0
|
| 164 |
M CHG 1 36 1
|
6s9w/6s9w_input_conf_5.sdf
CHANGED
|
@@ -2,83 +2,83 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
77 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-8.
|
| 6 |
-
-8.
|
| 7 |
-
-6.
|
| 8 |
-
-6.
|
| 9 |
-
-
|
| 10 |
-
-4.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-4.
|
| 15 |
-
-5.
|
| 16 |
-
-4.
|
| 17 |
-
-3.
|
| 18 |
-
-2.
|
| 19 |
-
-2.
|
| 20 |
-
-3.
|
| 21 |
-
-0.
|
| 22 |
-
|
| 23 |
-
2.
|
| 24 |
-
|
| 25 |
-
1.
|
| 26 |
-
0.
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
5.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
7.
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-4.
|
| 51 |
-
-
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-
|
| 55 |
-
-4.
|
| 56 |
-
-
|
| 57 |
-
-0.
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
2.
|
| 61 |
-
|
| 62 |
-
|
| 63 |
-
1.
|
| 64 |
-
2.
|
| 65 |
-
0.
|
| 66 |
-
|
| 67 |
-
|
| 68 |
-
|
| 69 |
-
|
| 70 |
-
9.
|
| 71 |
-
|
| 72 |
-
|
| 73 |
-
|
| 74 |
-
|
| 75 |
-
-10.
|
| 76 |
-
-10.
|
| 77 |
-
-
|
| 78 |
-
-6.
|
| 79 |
-
-0.
|
| 80 |
-
|
| 81 |
-
|
| 82 |
1 2 1 0
|
| 83 |
35 1 1 0
|
| 84 |
1 42 2 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
77 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-8.3357 -0.0593 -2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-8.6616 -1.2959 -1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-6.3943 -1.2372 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-6.0923 -0.1213 -1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-5.4388 -1.9077 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.7948 0.5765 -1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.3392 -2.6109 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.4378 -3.2367 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.6317 -3.1664 2.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-4.7277 -2.4766 2.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-5.6305 -1.8512 1.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.3659 1.2001 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-3.1271 1.8397 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.2986 1.8806 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.7359 1.2739 -2.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.9769 0.6305 -2.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.9348 2.5094 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
0.8581 2.0679 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.1104 1.2437 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1.9755 -0.1870 0.6802 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.7602 -0.2363 -0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.9843 0.9663 -1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.7010 -2.3040 1.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
4.9502 -2.1393 1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
4.4012 -1.0076 0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
6.3010 -2.3727 1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
7.1327 -1.4163 1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
6.6071 -0.2677 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.2134 -0.0604 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
8.7944 0.6858 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
9.2993 1.9505 -1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
10.7880 1.8976 -1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-9.8972 -1.8043 -1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-7.6517 -1.8063 -0.4376 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-7.0547 0.4287 -1.8918 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.0905 1.5218 -0.2885 N 0 0 2 0 0 4 0 0 0 0 0 0
|
| 41 |
+
3.0029 -1.0926 1.1345 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
3.9196 -2.9230 2.0899 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.4167 0.7187 -0.1941 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
9.5444 -0.2252 -0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
1.5910 -2.7206 2.0953 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-9.1319 0.4856 -2.8076 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-4.1895 -2.6877 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.5939 -3.7913 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-2.9363 -3.6648 2.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-4.8863 -2.4343 3.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-6.4861 -1.3216 2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-4.9946 1.1810 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-2.8278 2.3037 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-2.1273 1.2925 -3.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-4.3025 0.1593 -3.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-0.5855 2.8804 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-0.9739 3.3689 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
1.1332 3.1059 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.1639 2.0510 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
2.2980 1.2526 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
2.9714 1.7390 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
1.0439 -0.5630 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
1.2236 -1.1600 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
2.7158 -0.2916 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
0.3644 0.6832 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
1.6604 1.7745 -1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
6.7182 -3.2480 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
8.2032 -1.5950 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
4.7987 0.8087 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
9.0884 2.8014 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
8.7481 2.0950 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
11.3670 1.8061 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
11.1097 2.8060 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
11.0328 1.0385 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
-10.1948 -2.6816 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
-10.6493 -1.3503 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
-7.8383 -2.6418 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
-6.8499 1.2657 -2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 79 |
+
-0.4795 0.7337 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 80 |
+
4.0072 -3.8054 2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 81 |
+
6.9431 1.5283 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 82 |
1 2 1 0
|
| 83 |
35 1 1 0
|
| 84 |
1 42 2 0
|
6s9w/6s9w_input_conf_6.sdf
CHANGED
|
@@ -2,83 +2,83 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
77 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-8.
|
| 6 |
-
-
|
| 7 |
-
-6.
|
| 8 |
-
-6.
|
| 9 |
-
-5.
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-4.
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-4.
|
| 17 |
-
-
|
| 18 |
-
-2.
|
| 19 |
-
-
|
| 20 |
-
-4.
|
| 21 |
-
-
|
| 22 |
-
|
| 23 |
-
|
| 24 |
-
2.
|
| 25 |
-
1.
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
5.
|
| 29 |
-
4.
|
| 30 |
-
6.
|
| 31 |
-
7.
|
| 32 |
-
6.
|
| 33 |
-
5.
|
| 34 |
-
|
| 35 |
-
9.
|
| 36 |
-
|
| 37 |
-
-10.
|
| 38 |
-
-8.
|
| 39 |
-
-7.
|
| 40 |
-
-
|
| 41 |
-
3.
|
| 42 |
-
|
| 43 |
-
7.
|
| 44 |
-
9.
|
| 45 |
-
|
| 46 |
-
-9.
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-3.
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-4.
|
| 53 |
-
-2.
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
|
| 59 |
-
0.
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
-
|
| 64 |
-
|
| 65 |
-
|
| 66 |
-
|
| 67 |
-
|
| 68 |
-
8.
|
| 69 |
-
|
| 70 |
-
|
| 71 |
-
|
| 72 |
-
|
| 73 |
-
|
| 74 |
-
11.
|
| 75 |
-
-
|
| 76 |
-
-10.
|
| 77 |
-
-8.
|
| 78 |
-
-
|
| 79 |
-
-
|
| 80 |
-
|
| 81 |
-
|
| 82 |
1 2 1 0
|
| 83 |
35 1 1 0
|
| 84 |
1 42 2 0
|
|
@@ -141,7 +141,7 @@
|
|
| 141 |
18 55 1 0
|
| 142 |
19 56 1 0
|
| 143 |
19 57 1 0
|
| 144 |
-
20 58 1
|
| 145 |
21 59 1 0
|
| 146 |
21 60 1 0
|
| 147 |
22 61 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
77 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-8.4772 -2.3079 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-8.9812 -1.0649 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-6.6830 -0.2939 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-6.2163 -1.3870 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-5.8157 0.7961 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.8006 -1.6325 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.9907 0.6158 1.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-4.1809 1.6592 2.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-4.1903 2.8879 1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-5.0145 3.0783 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-5.8252 2.0365 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.1115 -2.6872 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.7752 -2.9371 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.1041 -2.1396 -1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.7965 -1.0866 -2.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-4.1345 -0.8391 -1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.6588 -2.4059 -1.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
1.2570 -0.7918 -2.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.0122 0.3579 -1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
2.3516 0.1272 0.0107 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.0867 -0.2104 0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-0.1077 -0.6688 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.3064 -2.2608 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.4738 -1.7540 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
4.7815 -0.5459 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
6.8263 -1.8220 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
7.5037 -0.6057 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
6.8306 0.6342 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.4406 0.6624 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
8.8354 2.0991 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
9.1616 3.5836 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
10.6196 3.8490 1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-10.3001 -0.9490 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-8.0359 -0.1425 0.3563 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-7.1117 -2.3598 -0.9444 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.3629 -1.5153 -1.1546 N 0 0 1 0 0 4 0 0 0 0 0 0
|
| 41 |
+
3.4207 -0.8537 0.1919 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
4.5729 -2.7944 0.3255 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.4856 1.8800 0.9168 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
9.6911 1.2358 1.3299 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
2.2826 -2.8869 -0.1236 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-9.2085 -3.2096 -1.1522 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-4.9906 -0.3321 2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.5534 1.5211 3.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-3.5702 3.7070 1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-5.0353 4.0415 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-6.4729 2.1976 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-4.6158 -3.3211 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-2.2700 -3.7667 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-2.3108 -0.4525 -2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-4.6639 -0.0250 -2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-0.5039 -2.3402 -2.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-0.3935 -3.4360 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
1.9499 -1.5393 -2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.6424 -0.4156 -2.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
2.9156 0.5832 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
1.3813 1.2537 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
2.7294 1.0753 0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
0.7703 0.6854 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
1.3094 -0.9601 1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
-0.6490 0.1824 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
-0.7815 -1.2561 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
7.3595 -2.7639 0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
8.5752 -0.6579 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
4.9104 1.6037 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
8.5207 4.0591 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
8.9313 4.0163 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
10.8139 4.9250 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
10.8886 3.4260 2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
11.2792 3.4012 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
-10.9925 -1.7140 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
-10.7263 -0.0864 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
-8.3461 0.6792 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
-6.7802 -3.1778 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 79 |
+
0.9877 -2.2190 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 80 |
+
4.7950 -3.7788 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 81 |
+
6.9104 2.7076 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 82 |
1 2 1 0
|
| 83 |
35 1 1 0
|
| 84 |
1 42 2 0
|
|
|
|
| 141 |
18 55 1 0
|
| 142 |
19 56 1 0
|
| 143 |
19 57 1 0
|
| 144 |
+
20 58 1 1
|
| 145 |
21 59 1 0
|
| 146 |
21 60 1 0
|
| 147 |
22 61 1 0
|
6s9w/6s9w_input_conf_7.sdf
CHANGED
|
@@ -2,83 +2,83 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
77 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-
|
| 7 |
-
-6.
|
| 8 |
-
-5.
|
| 9 |
-
-
|
| 10 |
-
-4.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-3.
|
| 17 |
-
-2.
|
| 18 |
-
-1.
|
| 19 |
-
-2.
|
| 20 |
-
-3.
|
| 21 |
-
-
|
| 22 |
-
|
| 23 |
-
2.
|
| 24 |
-
2.
|
| 25 |
-
|
| 26 |
-
1.
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
4.
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
6.
|
| 33 |
-
5.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
0.
|
| 41 |
-
3.
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
1.
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-7.
|
| 52 |
-
-
|
| 53 |
-
-2.
|
| 54 |
-
-2.
|
| 55 |
-
-4.
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
|
| 59 |
-
2.
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
1.
|
| 63 |
-
|
| 64 |
-
|
| 65 |
-
|
| 66 |
-
|
| 67 |
-
|
| 68 |
-
|
| 69 |
-
5.
|
| 70 |
-
|
| 71 |
-
|
| 72 |
-
|
| 73 |
-
|
| 74 |
-
|
| 75 |
-
|
| 76 |
-
-
|
| 77 |
-
-8.
|
| 78 |
-
-
|
| 79 |
-
0.
|
| 80 |
-
|
| 81 |
-
|
| 82 |
1 2 1 0
|
| 83 |
35 1 1 0
|
| 84 |
1 42 2 0
|
|
@@ -158,7 +158,7 @@
|
|
| 158 |
33 72 1 0
|
| 159 |
34 73 1 0
|
| 160 |
35 74 1 0
|
| 161 |
-
36 75 1
|
| 162 |
38 76 1 0
|
| 163 |
39 77 1 0
|
| 164 |
M CHG 1 36 1
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
77 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-5.4842 -3.8440 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-6.9623 -3.6009 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-6.4776 -1.2265 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-5.1572 -1.4225 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-7.0764 0.1032 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.1509 -0.3475 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-7.2720 0.9922 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-7.8514 2.2430 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-8.2395 2.6100 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-8.0506 1.7288 -1.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-7.4745 0.4777 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.5477 -0.0286 1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.6111 1.0067 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.2552 1.7402 0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.8585 1.4112 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.7917 0.3743 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.2597 2.8659 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
0.5015 1.6321 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.0093 1.4903 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
2.6442 0.8475 0.1161 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.6572 0.7242 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.8286 1.9794 1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.4970 -1.5536 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
4.6605 -2.1705 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
4.5648 -0.8332 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
5.8441 -2.8655 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
6.9788 -2.1640 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
6.9106 -0.8049 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.6737 -0.1312 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
9.3642 -0.4601 0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
10.2849 0.6711 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
11.7538 0.2863 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-7.7848 -4.6588 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-7.3522 -2.2966 -0.2401 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-4.6963 -2.7103 0.2495 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.2073 2.4842 0.2156 N 0 0 2 0 0 4 0 0 0 0 0 0
|
| 41 |
+
3.2227 -0.4459 -0.1942 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
3.4034 -2.6080 -0.8135 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
8.0369 -0.0517 0.8329 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
9.7859 -1.5718 0.5505 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
1.3089 -1.5671 -0.9758 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-5.0020 -4.9544 0.4380 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-6.9898 0.7079 1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-8.0131 2.9259 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-8.7019 3.5794 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-8.3623 2.0142 -2.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-7.3404 -0.2066 -2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-3.8225 -0.5767 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-2.1901 1.2352 2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-2.6270 1.9615 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-4.2515 0.1408 -1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-1.4523 3.5852 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-1.3657 3.4257 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-0.0006 0.6658 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.0919 2.1616 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
2.2502 0.9309 -2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
2.4478 2.4892 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
3.4553 1.5099 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
2.2098 0.4864 2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
0.9729 -0.1205 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
1.4496 2.7989 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
0.0392 1.7877 2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
5.9139 -3.9048 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
7.9196 -2.7081 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
5.6035 0.9080 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
10.1078 1.5371 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
10.0315 0.9512 2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
12.0276 -0.0517 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
11.9819 -0.5282 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
12.3866 1.1415 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
-7.4124 -5.6643 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
-8.8465 -4.5509 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
-8.3381 -2.1045 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
-3.7118 -2.8752 0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 79 |
+
0.6640 3.3845 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 80 |
+
3.1674 -3.5271 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 81 |
+
7.8700 0.9130 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 82 |
1 2 1 0
|
| 83 |
35 1 1 0
|
| 84 |
1 42 2 0
|
|
|
|
| 158 |
33 72 1 0
|
| 159 |
34 73 1 0
|
| 160 |
35 74 1 0
|
| 161 |
+
36 75 1 1
|
| 162 |
38 76 1 0
|
| 163 |
39 77 1 0
|
| 164 |
M CHG 1 36 1
|
6s9w/6s9w_input_conf_8.sdf
CHANGED
|
@@ -2,83 +2,83 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
77 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-7.
|
| 6 |
-
-8.
|
| 7 |
-
-7.
|
| 8 |
-
-6.
|
| 9 |
-
-7.
|
| 10 |
-
-4.
|
| 11 |
-
-7.
|
| 12 |
-
-7.
|
| 13 |
-
-7.
|
| 14 |
-
-7.
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
-
|
| 18 |
-
-2.
|
| 19 |
-
-2.
|
| 20 |
-
-4.
|
| 21 |
-
-0.
|
| 22 |
-
|
| 23 |
-
|
| 24 |
-
|
| 25 |
-
2.
|
| 26 |
-
|
| 27 |
-
3.
|
| 28 |
-
5.
|
| 29 |
-
5.
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
7.
|
| 33 |
-
6.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
-9.
|
| 38 |
-
-8.
|
| 39 |
-
-6.
|
| 40 |
-
0.
|
| 41 |
-
3.
|
| 42 |
-
4.
|
| 43 |
-
8.
|
| 44 |
-
|
| 45 |
-
2.
|
| 46 |
-
-7.
|
| 47 |
-
-7.
|
| 48 |
-
-7.
|
| 49 |
-
-7.
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-4.
|
| 53 |
-
-2.
|
| 54 |
-
-2.
|
| 55 |
-
-4.
|
| 56 |
-
-0.
|
| 57 |
-
-
|
| 58 |
-
|
| 59 |
-
0.
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
3.
|
| 63 |
-
2.
|
| 64 |
-
|
| 65 |
-
|
| 66 |
-
|
| 67 |
-
7.
|
| 68 |
-
|
| 69 |
-
5.
|
| 70 |
-
|
| 71 |
-
|
| 72 |
-
|
| 73 |
-
|
| 74 |
-
|
| 75 |
-
-
|
| 76 |
-
|
| 77 |
-
-9.2855 -0.
|
| 78 |
-
-5.
|
| 79 |
-
-0.
|
| 80 |
-
|
| 81 |
-
|
| 82 |
1 2 1 0
|
| 83 |
35 1 1 0
|
| 84 |
1 42 2 0
|
|
@@ -158,7 +158,7 @@
|
|
| 158 |
33 72 1 0
|
| 159 |
34 73 1 0
|
| 160 |
35 74 1 0
|
| 161 |
-
36 75 1
|
| 162 |
38 76 1 0
|
| 163 |
39 77 1 0
|
| 164 |
M CHG 1 36 1
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
77 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.4601 -3.4467 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-8.6640 -2.6324 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-7.2919 -0.6323 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-6.2061 -1.3406 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-7.2958 0.8349 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.8830 -0.7638 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-7.4062 1.3776 -1.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-7.4154 2.7623 -2.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-7.3237 3.6136 -1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-7.2217 3.0836 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-7.2098 1.6993 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.3486 -0.8892 1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-3.0916 -0.3586 1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.3446 0.3128 0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.8813 0.4402 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-4.1339 -0.1020 -0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.9816 0.8606 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
0.5503 -0.6053 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1.8416 0.1074 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
2.9875 -0.1846 0.4118 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.4669 -0.6580 1.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.2116 0.1042 2.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.6776 -2.4008 -0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.9233 -2.0963 -0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.3601 -0.9445 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
7.2788 -2.2558 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
8.0939 -1.2007 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
7.5472 -0.0266 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.1519 0.1006 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
9.7169 1.1692 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
10.1718 2.5089 1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
11.6819 2.6674 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-9.8108 -3.2822 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-8.4848 -1.2721 -0.7345 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-6.3166 -2.7128 0.0827 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.0941 -0.2067 1.1849 N 0 0 1 0 0 4 0 0 0 0 0 0
|
| 41 |
+
3.9614 -1.1157 -0.1266 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
4.8991 -2.9782 -0.9991 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
8.3321 1.0581 0.6221 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
10.5064 0.3284 0.1824 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
2.5728 -2.9075 -0.7587 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-7.4730 -4.6651 -0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-7.4858 0.7217 -2.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-7.5048 3.1755 -3.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-7.3393 4.6922 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-7.1621 3.7501 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-7.1440 1.3003 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-4.9197 -1.3887 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-2.7176 -0.4644 2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-2.3413 0.9658 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-4.5284 0.0016 -1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-0.6720 1.6553 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-1.0072 1.2933 2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-0.2430 -0.3674 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.6542 -1.6909 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
1.6486 1.1893 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
2.1290 -0.1457 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
3.5035 0.7710 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
2.2599 -1.7355 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
3.2432 -0.4987 2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
0.8562 -0.1731 3.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
1.3892 1.1848 2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
7.7139 -3.1522 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
9.1669 -1.3265 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
5.7158 0.9919 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
9.8077 2.5950 2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
9.7156 3.3086 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
12.1669 1.8920 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
12.0751 2.5903 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
11.9662 3.6446 1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
-10.7034 -2.7566 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
-9.8843 -4.3604 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
-9.2855 -0.7034 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
-5.5152 -3.2606 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 79 |
+
-0.3711 -1.0524 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 80 |
+
5.0003 -3.8995 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 81 |
+
7.8327 1.8481 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 82 |
1 2 1 0
|
| 83 |
35 1 1 0
|
| 84 |
1 42 2 0
|
|
|
|
| 158 |
33 72 1 0
|
| 159 |
34 73 1 0
|
| 160 |
35 74 1 0
|
| 161 |
+
36 75 1 1
|
| 162 |
38 76 1 0
|
| 163 |
39 77 1 0
|
| 164 |
M CHG 1 36 1
|
6s9w/6s9w_input_conf_9.sdf
CHANGED
|
@@ -2,83 +2,83 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
77 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-
|
| 7 |
-
-7.
|
| 8 |
-
-
|
| 9 |
-
-
|
| 10 |
-
-4.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
-2.
|
| 18 |
-
-2.
|
| 19 |
-
-3.
|
| 20 |
-
-4.
|
| 21 |
-
-0.
|
| 22 |
-
1.
|
| 23 |
-
2.
|
| 24 |
-
2.
|
| 25 |
-
1.
|
| 26 |
-
0.
|
| 27 |
-
3.
|
| 28 |
-
5.
|
| 29 |
-
5.
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
7.
|
| 33 |
-
6.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
-8.
|
| 39 |
-
-
|
| 40 |
-
0.
|
| 41 |
-
3.
|
| 42 |
-
4.
|
| 43 |
-
8.
|
| 44 |
-
|
| 45 |
-
2.
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-0.
|
| 57 |
-
-
|
| 58 |
-
1.
|
| 59 |
-
|
| 60 |
-
2.
|
| 61 |
-
3.
|
| 62 |
-
3.
|
| 63 |
-
1.
|
| 64 |
-
1.
|
| 65 |
-
-0.
|
| 66 |
-
0.
|
| 67 |
-
7.
|
| 68 |
-
|
| 69 |
-
5.
|
| 70 |
-
9.
|
| 71 |
-
|
| 72 |
-
|
| 73 |
-
|
| 74 |
-
|
| 75 |
-
|
| 76 |
-
-
|
| 77 |
-
-9.
|
| 78 |
-
-
|
| 79 |
-
-0.
|
| 80 |
-
|
| 81 |
-
|
| 82 |
1 2 1 0
|
| 83 |
35 1 1 0
|
| 84 |
1 42 2 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
77 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-6.8532 -3.6481 0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-8.2195 -3.0852 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-7.1226 -1.0211 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-5.8948 -1.5070 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-7.3601 0.3290 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.6279 -0.7664 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-7.0071 0.6448 -1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-7.2674 1.9171 -2.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-7.8841 2.8795 -1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-8.2422 2.5732 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-7.9866 1.3010 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.6488 -1.2187 -0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.4445 -0.5244 -0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.1964 0.6349 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-3.1724 1.0815 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-4.3734 0.3836 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.8957 1.3798 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
1.1187 2.1740 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.3458 1.7897 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
2.9830 0.5100 0.6796 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.9608 -0.4145 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.5633 -0.3132 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.2712 -0.7017 -1.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.5020 -1.0968 -1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.1512 -0.4289 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
6.7897 -1.4898 -1.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
7.7603 -1.1903 -0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
7.4291 -0.5170 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.0978 -0.1295 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
9.7335 -0.4671 1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
10.3872 0.0124 2.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
11.8693 -0.3064 2.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-9.2898 -3.8733 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-8.2548 -1.7920 0.0958 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-5.7919 -2.7934 0.7117 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.0531 1.1165 0.7883 N 0 0 2 0 0 4 0 0 0 0 0 0
|
| 41 |
+
3.7654 -0.1770 -0.3332 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
4.3583 -1.2651 -2.2224 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
8.3699 -0.2046 1.4486 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
10.3673 -1.0025 0.5465 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
2.1138 -0.6678 -1.9415 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-6.6748 -4.7748 1.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-6.5442 -0.1031 -2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-7.0072 2.1516 -3.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-8.0978 3.8663 -2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-8.7365 3.3185 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-8.2846 1.0692 1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-3.8284 -2.1114 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-1.7134 -0.9002 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-3.0257 1.9853 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-5.1205 0.7486 1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-0.3690 1.1331 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-1.1093 2.4562 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
1.3489 2.2598 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.7031 3.1322 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
2.0733 1.6856 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
3.0840 2.6013 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
3.6735 0.8223 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
1.9005 -0.1415 2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
2.3010 -1.4571 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
-0.1466 -0.9009 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
0.5328 -0.6823 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
7.0578 -2.0096 -2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
8.7814 -1.5008 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
5.8302 0.3849 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
9.8786 -0.4610 3.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
10.2454 1.0966 2.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
12.2966 0.0688 3.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
12.0422 -1.3881 2.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
12.4103 0.1576 1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
-9.1928 -4.8875 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
-10.2894 -3.5298 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
-9.1468 -1.4157 -0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
-4.8882 -3.1688 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 79 |
+
-0.5360 1.2013 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 80 |
+
4.3044 -1.7113 -3.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 81 |
+
8.0138 0.2692 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 82 |
1 2 1 0
|
| 83 |
35 1 1 0
|
| 84 |
1 42 2 0
|
6s9x/6s9x_input_conf_0.sdf
CHANGED
|
@@ -2,94 +2,94 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
88 94 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-7.
|
| 6 |
-
-
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-3.
|
| 17 |
-
-
|
| 18 |
-
-1.
|
| 19 |
-
-
|
| 20 |
-
-2.
|
| 21 |
-
0.
|
| 22 |
-
2.
|
| 23 |
-
3.
|
| 24 |
-
3.
|
| 25 |
-
2.
|
| 26 |
-
1.
|
| 27 |
-
4.
|
| 28 |
-
6.
|
| 29 |
-
5.
|
| 30 |
-
7.
|
| 31 |
-
8.
|
| 32 |
-
|
| 33 |
-
6.
|
| 34 |
-
9.
|
| 35 |
-
10.
|
| 36 |
-
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-5.
|
| 46 |
-
0.
|
| 47 |
-
4.
|
| 48 |
-
5.
|
| 49 |
-
|
| 50 |
-
|
| 51 |
-
3.
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
-
|
| 60 |
-
-1.
|
| 61 |
-
-
|
| 62 |
-
-2.
|
| 63 |
-
|
| 64 |
-
0.
|
| 65 |
-
2.
|
| 66 |
-
|
| 67 |
-
|
| 68 |
-
|
| 69 |
-
|
| 70 |
-
2.
|
| 71 |
-
|
| 72 |
-
|
| 73 |
-
|
| 74 |
-
|
| 75 |
-
9.
|
| 76 |
-
6.
|
| 77 |
-
|
| 78 |
-
|
| 79 |
-
|
| 80 |
-
|
| 81 |
-
|
| 82 |
-
-
|
| 83 |
-
-
|
| 84 |
-
-
|
| 85 |
-
-
|
| 86 |
-
-
|
| 87 |
-
-
|
| 88 |
-
-5.
|
| 89 |
-
0.
|
| 90 |
-
5.
|
| 91 |
-
|
| 92 |
-
-
|
| 93 |
1 2 1 0
|
| 94 |
1 33 2 0
|
| 95 |
41 1 1 0
|
|
@@ -160,7 +160,7 @@
|
|
| 160 |
18 62 1 0
|
| 161 |
19 63 1 0
|
| 162 |
19 64 1 0
|
| 163 |
-
20 65 1
|
| 164 |
21 66 1 0
|
| 165 |
21 67 1 0
|
| 166 |
22 68 1 0
|
|
@@ -180,7 +180,7 @@
|
|
| 180 |
39 82 1 0
|
| 181 |
40 83 1 0
|
| 182 |
41 84 1 0
|
| 183 |
-
42 85 1
|
| 184 |
44 86 1 0
|
| 185 |
45 87 1 0
|
| 186 |
49 88 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
88 94 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.0477 -1.2200 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-8.1741 -0.2638 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-6.4648 1.4570 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-5.4722 0.6032 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-6.2706 2.8529 1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.0369 0.9587 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-6.7360 3.9068 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-6.5618 5.2317 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-5.9292 5.5139 2.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-5.4716 4.4731 2.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-5.6434 3.1477 2.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.1503 0.2403 1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-1.7943 0.5763 1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.2978 1.6431 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.1833 2.3570 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.5353 2.0072 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
0.1542 2.0303 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.2008 2.6810 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
3.2383 1.9634 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.4289 0.5112 -0.2136 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.0942 -0.2457 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.0590 0.5223 -1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
4.1229 -0.4911 2.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
6.2914 -0.9494 1.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.7202 -0.4290 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
7.6193 -1.2882 1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
8.3984 -1.0769 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
7.8437 -0.5394 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.4737 -0.2211 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
9.9720 -0.3912 -2.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
10.4013 0.0183 -3.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
11.9090 0.0801 -3.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-7.4036 -2.4840 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-6.4689 -3.5604 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-6.6751 -4.2931 -1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-5.8059 -5.3301 -2.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-4.7337 -5.6330 -1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-4.5236 -4.9290 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-5.3984 -3.9012 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-7.7734 1.0130 0.8515 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-5.7671 -0.6970 0.1643 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.8989 1.9276 -0.5939 N 0 0 1 0 0 4 0 0 0 0 0 0
|
| 47 |
+
4.3640 -0.1728 0.6570 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
5.3174 -1.0059 2.5280 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
8.5976 -0.2817 -1.8787 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
10.7727 -0.7601 -1.1881 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
3.0823 -0.3197 2.6334 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-9.3596 -0.5810 0.5219 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-3.8582 -6.6312 -1.5025 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-7.2377 3.7028 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-6.9294 6.0453 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-5.8071 6.5470 2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-4.9913 4.6919 3.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-5.2966 2.3457 3.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
-3.5199 -0.5737 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
-1.1446 0.0038 2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
-1.8525 3.2135 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-4.2051 2.5761 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
0.2179 3.0755 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
0.6872 1.4190 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
2.0061 3.6944 -0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
2.5203 2.7524 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
2.9529 2.0059 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
4.1939 2.5001 0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
3.8541 0.5333 -1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
2.2663 -1.2225 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
1.6799 -0.4676 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
0.0809 0.0319 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
1.3650 0.6135 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
8.0645 -1.6898 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
9.4513 -1.3397 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
6.0312 0.1885 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
9.9754 1.0021 -3.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
9.9870 -0.7039 -4.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 79 |
+
12.3492 0.7863 -2.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 80 |
+
12.3627 -0.8994 -3.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 81 |
+
12.1797 0.4048 -4.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 82 |
+
-8.4547 -2.7723 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 83 |
+
-7.5125 -4.0581 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 84 |
+
-5.9785 -5.8789 -2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 85 |
+
-3.6940 -5.1960 0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 86 |
+
-5.2448 -3.3777 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 87 |
+
-8.5176 1.6425 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 88 |
+
-5.0189 -1.2917 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 89 |
+
0.2887 2.4055 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 90 |
+
5.4507 -1.3017 3.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 91 |
+
8.0898 0.0876 -2.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 92 |
+
-4.2494 -7.1728 -2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 93 |
1 2 1 0
|
| 94 |
1 33 2 0
|
| 95 |
41 1 1 0
|
|
|
|
| 160 |
18 62 1 0
|
| 161 |
19 63 1 0
|
| 162 |
19 64 1 0
|
| 163 |
+
20 65 1 1
|
| 164 |
21 66 1 0
|
| 165 |
21 67 1 0
|
| 166 |
22 68 1 0
|
|
|
|
| 180 |
39 82 1 0
|
| 181 |
40 83 1 0
|
| 182 |
41 84 1 0
|
| 183 |
+
42 85 1 6
|
| 184 |
44 86 1 0
|
| 185 |
45 87 1 0
|
| 186 |
49 88 1 0
|
6s9x/6s9x_input_conf_1.sdf
CHANGED
|
@@ -2,94 +2,94 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
88 94 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-
|
| 7 |
-
-
|
| 8 |
-
-5.
|
| 9 |
-
-
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-3.
|
| 17 |
-
-
|
| 18 |
-
-1.
|
| 19 |
-
-2.
|
| 20 |
-
-3.
|
| 21 |
-
0.
|
| 22 |
-
1.
|
| 23 |
-
2.
|
| 24 |
-
3.
|
| 25 |
-
3.
|
| 26 |
-
2.
|
| 27 |
-
4.
|
| 28 |
-
6.
|
| 29 |
-
6.
|
| 30 |
-
|
| 31 |
-
8.
|
| 32 |
-
8.
|
| 33 |
-
6.
|
| 34 |
-
|
| 35 |
-
10.
|
| 36 |
-
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-7.
|
| 45 |
-
-
|
| 46 |
-
0.
|
| 47 |
-
4.
|
| 48 |
-
|
| 49 |
-
|
| 50 |
-
|
| 51 |
-
3.
|
| 52 |
-
-9.
|
| 53 |
-
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
-3.
|
| 60 |
-
-1.
|
| 61 |
-
-1.
|
| 62 |
-
-
|
| 63 |
-
0.
|
| 64 |
-
0.
|
| 65 |
-
0.
|
| 66 |
-
1.
|
| 67 |
-
|
| 68 |
-
2.
|
| 69 |
-
4.
|
| 70 |
-
3.
|
| 71 |
-
|
| 72 |
-
|
| 73 |
-
|
| 74 |
-
8.
|
| 75 |
-
|
| 76 |
-
6.
|
| 77 |
-
|
| 78 |
-
|
| 79 |
-
|
| 80 |
-
|
| 81 |
-
|
| 82 |
-
-
|
| 83 |
-
-
|
| 84 |
-
-
|
| 85 |
-
-
|
| 86 |
-
-
|
| 87 |
-
-
|
| 88 |
-
-
|
| 89 |
-
0.
|
| 90 |
-
|
| 91 |
-
|
| 92 |
-
-
|
| 93 |
1 2 1 0
|
| 94 |
1 33 2 0
|
| 95 |
41 1 1 0
|
|
@@ -180,7 +180,7 @@
|
|
| 180 |
39 82 1 0
|
| 181 |
40 83 1 0
|
| 182 |
41 84 1 0
|
| 183 |
-
42 85 1
|
| 184 |
44 86 1 0
|
| 185 |
45 87 1 0
|
| 186 |
49 88 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
88 94 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.7408 -0.6164 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-8.0999 0.6143 1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-5.7200 1.1973 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-5.4183 0.1021 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-4.7320 2.1787 1.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.0437 -0.2365 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.7892 1.8297 2.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.8575 2.7659 3.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.8633 4.0609 2.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-3.8040 4.4214 1.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-4.7351 3.4856 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.3896 0.5047 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.0659 0.2155 -1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.3785 -0.8223 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.0488 -1.5849 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.3715 -1.2953 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
0.0725 -1.0999 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
1.2788 0.9108 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.5689 1.1318 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.7673 0.5133 0.0770 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.3641 -0.6635 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
2.1937 -1.4520 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
4.7322 -0.7308 -1.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
6.9261 -0.2512 -1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
6.2125 0.4195 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
8.2967 -0.2151 -1.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
8.9685 0.5266 -0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
8.2667 1.2137 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.8607 1.1647 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
10.2647 2.0860 1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
10.5439 3.0189 2.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
12.0213 3.1041 3.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-8.7514 -1.4434 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-8.5619 -2.6872 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-8.4888 -2.6749 -1.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-8.2806 -3.8648 -2.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-8.1407 -5.0583 -1.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-8.2138 -5.0852 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-8.4267 -3.8957 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-7.0366 1.4299 1.6320 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-6.4056 -0.7787 0.1553 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.9830 -0.5658 0.2386 N 0 0 2 0 0 4 0 0 0 0 0 0
|
| 47 |
+
4.8422 0.1480 -0.8307 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
6.0244 -0.9349 -2.4271 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
8.9016 1.9720 1.3075 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
11.1595 1.5198 0.9347 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
3.7082 -1.2420 -2.3617 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-9.2416 0.8787 1.6696 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-7.9287 -6.1945 -2.7065 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-3.7873 0.8291 3.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-2.1394 2.4945 3.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-2.1494 4.7963 3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-3.8213 5.4375 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-5.4704 3.7816 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
-3.9099 1.3195 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
-1.5911 0.8168 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
-1.5527 -2.4109 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-3.8761 -1.8866 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
0.3983 -0.6662 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
0.2168 -2.1858 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
0.4301 1.3985 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
1.3553 1.3071 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
2.7439 2.2075 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
2.4543 0.7356 -1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
4.1541 1.2945 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
3.0799 -0.2705 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
4.2155 -1.3329 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
1.8909 -2.2456 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
2.4330 -1.9157 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
8.8481 -0.7403 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
10.0538 0.5572 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
6.3111 1.6896 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
9.9908 2.6549 3.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
10.1724 4.0157 2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 79 |
+
12.6105 3.4562 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 80 |
+
12.4094 2.1248 3.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 81 |
+
12.1783 3.7922 3.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 82 |
+
-9.7745 -1.2346 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 83 |
+
-8.6041 -1.7455 -2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 84 |
+
-8.2307 -3.8625 -3.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 85 |
+
-8.1173 -6.0137 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 86 |
+
-8.4898 -3.9179 1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 87 |
+
-7.2709 2.2374 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 88 |
+
-6.1576 -1.5792 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 89 |
+
0.4265 -0.6525 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 90 |
+
6.2516 -1.5362 -3.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 91 |
+
8.2973 2.4611 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 92 |
+
-7.8602 -6.9423 -2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 93 |
1 2 1 0
|
| 94 |
1 33 2 0
|
| 95 |
41 1 1 0
|
|
|
|
| 180 |
39 82 1 0
|
| 181 |
40 83 1 0
|
| 182 |
41 84 1 0
|
| 183 |
+
42 85 1 6
|
| 184 |
44 86 1 0
|
| 185 |
45 87 1 0
|
| 186 |
49 88 1 0
|
6s9x/6s9x_input_conf_2.sdf
CHANGED
|
@@ -2,94 +2,94 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
88 94 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-7.
|
| 6 |
-
-7.
|
| 7 |
-
-5.
|
| 8 |
-
-
|
| 9 |
-
-
|
| 10 |
-
-3.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-4.
|
| 15 |
-
-4.
|
| 16 |
-
-3.
|
| 17 |
-
-
|
| 18 |
-
-
|
| 19 |
-
-1.
|
| 20 |
-
-
|
| 21 |
-
|
| 22 |
-
|
| 23 |
-
|
| 24 |
-
3.
|
| 25 |
-
|
| 26 |
-
1.
|
| 27 |
-
|
| 28 |
-
6.
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
8.
|
| 32 |
-
7.
|
| 33 |
-
6.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
1.
|
| 47 |
-
4.
|
| 48 |
-
|
| 49 |
-
8.
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
-
|
| 53 |
-
-5.
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-3.
|
| 58 |
-
-
|
| 59 |
-
-3.
|
| 60 |
-
-1.
|
| 61 |
-
-
|
| 62 |
-
-3.
|
| 63 |
-
|
| 64 |
-
|
| 65 |
-
|
| 66 |
-
|
| 67 |
-
3.
|
| 68 |
-
|
| 69 |
-
|
| 70 |
-
|
| 71 |
-
|
| 72 |
-
|
| 73 |
-
1.
|
| 74 |
-
|
| 75 |
-
9.
|
| 76 |
-
|
| 77 |
-
|
| 78 |
-
|
| 79 |
-
|
| 80 |
-
|
| 81 |
-
|
| 82 |
-
-
|
| 83 |
-
-
|
| 84 |
-
-5.
|
| 85 |
-
-
|
| 86 |
-
-7.
|
| 87 |
-
-
|
| 88 |
-
-5.
|
| 89 |
-
1.
|
| 90 |
-
|
| 91 |
-
|
| 92 |
-
-
|
| 93 |
1 2 1 0
|
| 94 |
1 33 2 0
|
| 95 |
41 1 1 0
|
|
@@ -160,7 +160,7 @@
|
|
| 160 |
18 62 1 0
|
| 161 |
19 63 1 0
|
| 162 |
19 64 1 0
|
| 163 |
-
20 65 1
|
| 164 |
21 66 1 0
|
| 165 |
21 67 1 0
|
| 166 |
22 68 1 0
|
|
@@ -180,7 +180,7 @@
|
|
| 180 |
39 82 1 0
|
| 181 |
40 83 1 0
|
| 182 |
41 84 1 0
|
| 183 |
-
42 85 1
|
| 184 |
44 86 1 0
|
| 185 |
45 87 1 0
|
| 186 |
49 88 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
88 94 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.3050 -0.7959 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-7.4993 0.2724 1.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-5.1447 0.8824 1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.9841 -0.0794 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-4.0971 1.8193 1.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.7223 -0.3186 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.9635 1.3685 2.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.0020 2.2784 3.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.1702 3.6457 2.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-3.2938 4.1057 2.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-4.2514 3.1973 1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.2437 0.6102 -1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.0748 0.3542 -1.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.3575 -0.8353 -1.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.8464 -1.7675 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.0174 -1.5114 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.1146 -1.1272 -2.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
1.4643 -1.2903 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.9498 -1.1602 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.4951 0.2555 -0.4237 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.3827 1.2524 -0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.4765 0.7754 -1.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.7670 0.9411 2.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
6.0058 1.2879 2.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.6738 0.9142 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
7.2964 1.5440 2.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
8.2921 1.4080 1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
7.9820 1.0196 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.6436 0.7759 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
10.3388 0.9741 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
11.0447 0.7579 -2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
12.5600 0.7378 -1.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-8.3880 -1.5297 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-8.4153 -2.6044 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-8.7528 -3.9030 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-8.7970 -4.9463 -1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-8.5117 -4.6800 -2.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-8.1883 -3.3925 -2.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-8.1460 -2.3513 -1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-6.3807 1.0285 2.0852 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-6.0380 -0.9068 0.1932 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1.2126 -0.7087 -1.8289 N 0 0 2 0 0 4 0 0 0 0 0 0
|
| 47 |
+
4.2813 0.7203 0.6994 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
4.8457 1.3145 2.8034 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
8.9593 0.8664 -0.8811 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
10.9557 1.2107 0.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
2.6044 0.8063 2.3469 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-8.5629 0.4708 2.3845 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-8.5399 -5.6670 -3.3794 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-2.8281 0.3088 2.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-1.1288 1.9248 3.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-1.4314 4.3535 3.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-3.4321 5.1737 1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-5.1260 3.5740 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
-3.7992 1.5300 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
-1.7619 1.0900 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
-1.3402 -2.7166 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-3.3855 -2.2484 0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
-0.0349 -2.2047 -2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
-0.1656 -0.6493 -3.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
0.8377 -0.7602 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
1.1774 -2.3478 -0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
3.5090 -1.8639 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
3.1293 -1.4919 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
4.1531 0.1956 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
1.7533 1.4523 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
2.8188 2.2217 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
1.9363 0.9510 -2.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
0.5271 1.3155 -1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
7.5510 1.8365 3.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
9.3155 1.6162 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
6.3909 0.4820 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
10.7106 -0.1938 -2.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
10.7484 1.5680 -2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 79 |
+
12.8857 -0.0875 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 80 |
+
12.9238 1.6724 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 81 |
+
13.0283 0.6098 -2.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 82 |
+
-9.3338 -1.3613 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 83 |
+
-8.9832 -4.1109 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 84 |
+
-9.0574 -5.9455 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 85 |
+
-7.9932 -3.1975 -3.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 86 |
+
-7.9209 -1.3429 -2.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 87 |
+
-6.5070 1.7310 2.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 88 |
+
-5.9009 -1.5992 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 89 |
+
1.9043 -1.1498 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 90 |
+
4.7788 1.5274 3.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 91 |
+
8.6239 0.6158 -1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 92 |
+
-8.8554 -6.4862 -2.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 93 |
1 2 1 0
|
| 94 |
1 33 2 0
|
| 95 |
41 1 1 0
|
|
|
|
| 160 |
18 62 1 0
|
| 161 |
19 63 1 0
|
| 162 |
19 64 1 0
|
| 163 |
+
20 65 1 6
|
| 164 |
21 66 1 0
|
| 165 |
21 67 1 0
|
| 166 |
22 68 1 0
|
|
|
|
| 180 |
39 82 1 0
|
| 181 |
40 83 1 0
|
| 182 |
41 84 1 0
|
| 183 |
+
42 85 1 1
|
| 184 |
44 86 1 0
|
| 185 |
45 87 1 0
|
| 186 |
49 88 1 0
|
6s9x/6s9x_input_conf_3.sdf
CHANGED
|
@@ -2,94 +2,94 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
88 94 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-
|
| 7 |
-
-5.
|
| 8 |
-
-
|
| 9 |
-
-
|
| 10 |
-
-3.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
-
|
| 18 |
-
-
|
| 19 |
-
-1.
|
| 20 |
-
-3.
|
| 21 |
-
|
| 22 |
-
1.
|
| 23 |
-
2.
|
| 24 |
-
3.
|
| 25 |
-
|
| 26 |
-
2.
|
| 27 |
-
2.
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
6.
|
| 34 |
-
|
| 35 |
-
10.
|
| 36 |
-
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-4.
|
| 41 |
-
-4.
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-7.
|
| 45 |
-
-
|
| 46 |
-
1.
|
| 47 |
-
|
| 48 |
-
3.
|
| 49 |
-
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-
|
| 55 |
-
-4.
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-5.
|
| 59 |
-
-
|
| 60 |
-
-
|
| 61 |
-
-1.
|
| 62 |
-
-3.
|
| 63 |
-
0.
|
| 64 |
-
0.
|
| 65 |
-
|
| 66 |
-
|
| 67 |
-
|
| 68 |
-
2.
|
| 69 |
-
4.
|
| 70 |
-
|
| 71 |
-
|
| 72 |
-
|
| 73 |
-
2.
|
| 74 |
-
|
| 75 |
-
|
| 76 |
-
6.
|
| 77 |
-
10.
|
| 78 |
-
10.
|
| 79 |
-
|
| 80 |
-
12.
|
| 81 |
-
|
| 82 |
-
-
|
| 83 |
-
-
|
| 84 |
-
-
|
| 85 |
-
-
|
| 86 |
-
-7.
|
| 87 |
-
-7.
|
| 88 |
-
-
|
| 89 |
-
|
| 90 |
-
|
| 91 |
-
|
| 92 |
-
-
|
| 93 |
1 2 1 0
|
| 94 |
1 33 2 0
|
| 95 |
41 1 1 0
|
|
@@ -180,7 +180,7 @@
|
|
| 180 |
39 82 1 0
|
| 181 |
40 83 1 0
|
| 182 |
41 84 1 0
|
| 183 |
-
42 85 1
|
| 184 |
44 86 1 0
|
| 185 |
45 87 1 0
|
| 186 |
49 88 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
88 94 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.6354 -0.4495 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-8.0864 0.8286 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-5.7450 1.1810 1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-5.3560 0.0466 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-4.8410 2.0938 1.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.9693 -0.4569 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.1960 3.1373 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.3529 4.0149 1.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.1443 3.8519 3.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-3.7860 2.8188 3.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-4.6382 1.9487 3.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.3331 -0.9292 1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.0530 -1.4824 1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.3978 -1.5973 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.0287 -1.1118 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.3040 -0.5492 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.0245 -2.2027 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
1.6290 -0.6764 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.6035 0.4577 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.7083 0.0515 0.4215 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.1083 -0.5092 1.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
2.1333 -1.6388 1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
4.1975 2.3911 1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
6.3987 2.5246 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.9590 1.2598 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
7.6929 2.9459 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
8.5745 2.0397 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
8.1544 0.7512 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.8188 0.3538 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
10.3489 -0.0235 -1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
10.9351 -1.2999 -1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
12.3851 -1.1323 -2.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-8.5822 -1.2087 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-8.2626 -2.4771 -1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-8.3658 -3.6707 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-7.9645 -4.8758 -1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-7.4611 -4.8750 -2.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-7.3613 -3.6972 -3.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-7.7673 -2.4921 -2.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-7.0809 1.5414 1.1609 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-6.2826 -0.7351 -0.1068 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1.0640 -1.1683 0.4888 N 0 0 2 0 0 4 0 0 0 0 0 0
|
| 47 |
+
4.5931 1.1674 0.6898 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
5.3300 3.2091 1.3203 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
9.0141 -0.1926 -1.0392 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
11.0068 1.0000 -1.2413 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
3.0828 2.6778 1.6961 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-9.2520 1.2107 0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-7.0430 -6.0312 -3.1431 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-4.3599 3.2841 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-2.8714 4.8355 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-2.4972 4.5411 3.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-3.6377 2.7036 5.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-5.1496 1.1615 3.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
-3.8444 -0.8898 2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
-1.5979 -1.8536 2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
-1.5624 -1.1853 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-3.7926 -0.1926 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
0.1520 -2.7061 -0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
0.0785 -2.9680 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
0.7959 -0.3275 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
2.1198 -1.5239 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
3.0554 0.7740 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
2.0421 1.3207 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
4.2926 -0.7511 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
2.5848 0.2752 2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
3.9113 -0.8687 2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
1.6366 -1.9454 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
2.6287 -2.5041 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
8.0317 3.9297 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
9.6007 2.3732 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
6.4814 -0.6301 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
10.8662 -2.0907 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
10.3375 -1.5983 -2.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 79 |
+
12.7735 -2.0703 -2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 80 |
+
12.4842 -0.3557 -3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 81 |
+
13.0100 -0.8424 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 82 |
+
-9.6328 -0.9282 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 83 |
+
-8.7433 -3.6653 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 84 |
+
-8.0299 -5.7909 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 85 |
+
-6.9723 -3.7174 -4.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 86 |
+
-7.6911 -1.5707 -3.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 87 |
+
-7.3774 2.3936 1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 88 |
+
-5.9778 -1.6114 -0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 89 |
+
0.5966 -0.3637 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 90 |
+
5.3457 4.1427 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 91 |
+
8.6160 -1.0953 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 92 |
+
-7.3925 -6.7809 -2.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 93 |
1 2 1 0
|
| 94 |
1 33 2 0
|
| 95 |
41 1 1 0
|
|
|
|
| 180 |
39 82 1 0
|
| 181 |
40 83 1 0
|
| 182 |
41 84 1 0
|
| 183 |
+
42 85 1 6
|
| 184 |
44 86 1 0
|
| 185 |
45 87 1 0
|
| 186 |
49 88 1 0
|
6s9x/6s9x_input_conf_4.sdf
CHANGED
|
@@ -2,94 +2,94 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
88 94 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-7.
|
| 6 |
-
-
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-
|
| 10 |
-
-
|
| 11 |
-
-3.
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-3.
|
| 15 |
-
-
|
| 16 |
-
-3.
|
| 17 |
-
-
|
| 18 |
-
-
|
| 19 |
-
-1.
|
| 20 |
-
-
|
| 21 |
-
0.
|
| 22 |
-
1.
|
| 23 |
-
2.
|
| 24 |
-
3.
|
| 25 |
-
3.
|
| 26 |
-
2.
|
| 27 |
-
4.
|
| 28 |
-
6.
|
| 29 |
-
5.
|
| 30 |
-
|
| 31 |
-
8.
|
| 32 |
-
|
| 33 |
-
6.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-5.
|
| 46 |
-
|
| 47 |
-
4.
|
| 48 |
-
|
| 49 |
-
8.
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-3.
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
-3.
|
| 60 |
-
-1.
|
| 61 |
-
-
|
| 62 |
-
-
|
| 63 |
-
0.
|
| 64 |
-
0.
|
| 65 |
-
0.
|
| 66 |
-
1.
|
| 67 |
-
2.
|
| 68 |
-
|
| 69 |
-
|
| 70 |
-
|
| 71 |
-
4.
|
| 72 |
-
|
| 73 |
-
|
| 74 |
-
8.
|
| 75 |
-
9.
|
| 76 |
-
|
| 77 |
-
|
| 78 |
-
|
| 79 |
-
|
| 80 |
-
|
| 81 |
-
|
| 82 |
-
-
|
| 83 |
-
-
|
| 84 |
-
-
|
| 85 |
-
-
|
| 86 |
-
-7.
|
| 87 |
-
-
|
| 88 |
-
-5.
|
| 89 |
-
|
| 90 |
-
|
| 91 |
-
|
| 92 |
-
-
|
| 93 |
1 2 1 0
|
| 94 |
1 33 2 0
|
| 95 |
41 1 1 0
|
|
@@ -160,7 +160,7 @@
|
|
| 160 |
18 62 1 0
|
| 161 |
19 63 1 0
|
| 162 |
19 64 1 0
|
| 163 |
-
20 65 1
|
| 164 |
21 66 1 0
|
| 165 |
21 67 1 0
|
| 166 |
22 68 1 0
|
|
@@ -180,7 +180,7 @@
|
|
| 180 |
39 82 1 0
|
| 181 |
40 83 1 0
|
| 182 |
41 84 1 0
|
| 183 |
-
42 85 1
|
| 184 |
44 86 1 0
|
| 185 |
45 87 1 0
|
| 186 |
49 88 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
88 94 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.3140 -1.0750 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-8.3467 -0.2097 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-6.4907 1.1702 1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-5.5809 0.3834 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-6.1593 2.3425 2.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.1199 0.5865 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-5.5826 3.4869 1.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-5.2602 4.5854 2.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-5.5199 4.5516 3.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-6.1055 3.4241 4.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-6.4252 2.3224 3.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.4456 0.4515 2.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.0640 0.6454 2.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.3276 0.9702 1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.9988 1.0893 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.3831 0.8976 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
0.1631 1.1522 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
1.2029 -0.7820 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.3484 -0.0393 -0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.5772 0.1167 0.1152 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.2066 0.6106 1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
2.0770 -0.1962 2.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
4.3311 2.3563 -0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
6.5306 1.8982 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.9365 0.7334 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
7.8751 1.9878 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
8.6475 0.8477 -1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
8.0702 -0.3413 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.6846 -0.3997 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
10.1943 -1.6645 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
10.6146 -3.0655 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
12.1140 -3.2823 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-7.7740 -2.1442 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-6.9133 -3.0720 -1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-6.2009 -2.6407 -2.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-5.3720 -3.5269 -3.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-5.2648 -4.8441 -2.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-5.9743 -5.2928 -1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-6.8023 -4.4037 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-7.8338 0.8614 1.3503 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-5.9913 -0.6918 0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.8844 -0.1881 1.2147 N 0 0 1 0 0 4 0 0 0 0 0 0
|
| 47 |
+
4.5639 0.9986 -0.4791 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
5.5531 2.8776 -1.2518 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
8.8185 -1.5048 -0.3457 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
11.0034 -0.8101 -0.7665 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
3.2718 2.9569 -0.7320 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-9.5529 -0.4327 0.6162 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-4.4419 -5.6767 -3.5587 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-5.3859 3.5326 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-4.8144 5.4712 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-5.2732 5.4103 4.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-6.3186 3.4051 5.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-6.8829 1.4491 4.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
-3.9982 0.2061 3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
-1.5822 0.5597 3.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
-1.4644 1.3507 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-3.8951 1.0111 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
0.3986 1.6979 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
0.5600 1.7364 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
0.2919 -0.7589 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
1.4669 -1.8309 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
2.6439 -0.5750 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
1.9853 0.9333 -1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
4.0222 -0.8808 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
2.9248 1.6700 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
4.0868 0.5444 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
2.3658 -1.2442 2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
1.7625 0.1988 3.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
8.3341 2.8945 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
9.7130 0.9177 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
6.2248 -1.3012 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
10.3021 -3.2240 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
10.0953 -3.7930 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 79 |
+
12.4527 -3.1572 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 80 |
+
12.3785 -4.2927 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 81 |
+
12.6647 -2.5676 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 82 |
+
-8.8365 -2.3773 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 83 |
+
-6.2978 -1.6163 -2.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 84 |
+
-4.8254 -3.1949 -4.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 85 |
+
-5.8956 -6.3201 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 86 |
+
-7.3560 -4.7576 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 87 |
+
-8.5195 1.4490 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 88 |
+
-5.2900 -1.3172 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 89 |
+
0.1986 -0.8243 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 90 |
+
5.6909 3.8317 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 91 |
+
8.3011 -2.3085 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 92 |
+
-4.6214 -6.5908 -3.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 93 |
1 2 1 0
|
| 94 |
1 33 2 0
|
| 95 |
41 1 1 0
|
|
|
|
| 160 |
18 62 1 0
|
| 161 |
19 63 1 0
|
| 162 |
19 64 1 0
|
| 163 |
+
20 65 1 6
|
| 164 |
21 66 1 0
|
| 165 |
21 67 1 0
|
| 166 |
22 68 1 0
|
|
|
|
| 180 |
39 82 1 0
|
| 181 |
40 83 1 0
|
| 182 |
41 84 1 0
|
| 183 |
+
42 85 1 1
|
| 184 |
44 86 1 0
|
| 185 |
45 87 1 0
|
| 186 |
49 88 1 0
|
6s9x/6s9x_input_conf_5.sdf
CHANGED
|
@@ -2,94 +2,94 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
88 94 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-7.
|
| 7 |
-
-
|
| 8 |
-
-5.
|
| 9 |
-
-
|
| 10 |
-
-3.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-3.
|
| 17 |
-
-
|
| 18 |
-
-1.
|
| 19 |
-
-
|
| 20 |
-
-3.
|
| 21 |
-
|
| 22 |
-
2.
|
| 23 |
-
3.
|
| 24 |
-
3.
|
| 25 |
-
2.
|
| 26 |
-
1.
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
5.
|
| 30 |
-
|
| 31 |
-
8.
|
| 32 |
-
7.
|
| 33 |
-
6.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-4.
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
1.
|
| 47 |
-
4.
|
| 48 |
-
|
| 49 |
-
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-5.
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
-
|
| 60 |
-
-1.
|
| 61 |
-
-1.
|
| 62 |
-
-3.
|
| 63 |
-
|
| 64 |
-
|
| 65 |
-
2.
|
| 66 |
-
2.
|
| 67 |
-
4.
|
| 68 |
-
3.
|
| 69 |
-
|
| 70 |
-
2.
|
| 71 |
-
2.
|
| 72 |
-
0.
|
| 73 |
-
|
| 74 |
-
|
| 75 |
-
9.
|
| 76 |
-
|
| 77 |
-
|
| 78 |
-
|
| 79 |
-
|
| 80 |
-
|
| 81 |
-
|
| 82 |
-
-
|
| 83 |
-
-6.
|
| 84 |
-
-
|
| 85 |
-
-
|
| 86 |
-
-
|
| 87 |
-
-
|
| 88 |
-
-
|
| 89 |
-
|
| 90 |
-
|
| 91 |
-
|
| 92 |
-
-
|
| 93 |
1 2 1 0
|
| 94 |
1 33 2 0
|
| 95 |
41 1 1 0
|
|
@@ -160,7 +160,7 @@
|
|
| 160 |
18 62 1 0
|
| 161 |
19 63 1 0
|
| 162 |
19 64 1 0
|
| 163 |
-
20 65 1
|
| 164 |
21 66 1 0
|
| 165 |
21 67 1 0
|
| 166 |
22 68 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
88 94 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.3655 -0.8694 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-7.6790 -0.0511 1.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-5.4063 0.8661 1.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-5.1455 0.1498 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-4.4483 1.7477 2.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.8403 0.1148 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.6427 3.1360 2.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.7545 3.9781 3.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.6738 3.4362 3.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.4789 2.0552 3.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-3.3667 1.2120 3.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.1677 1.2710 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-1.9518 1.1917 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.4042 -0.0529 -1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.0811 -1.2130 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.2749 -1.1292 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.1114 -0.1778 -2.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.3545 -0.4689 -2.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
3.4702 -1.1829 -1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.6495 -0.6964 -0.0674 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.3414 -0.7904 0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.1036 -1.0104 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.5889 1.8611 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.8010 2.2715 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.6184 0.8963 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
7.0393 2.8610 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
8.1331 2.0146 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
7.9710 0.6175 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.6864 0.0516 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
10.3978 0.0128 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
11.2257 -1.2272 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
12.7236 -0.9652 0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-8.3104 -1.7264 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-8.1304 -2.6370 -0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-7.1955 -3.6799 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-7.0262 -4.5461 -1.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-7.7906 -4.3696 -2.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-8.7280 -3.3419 -3.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-8.8998 -2.4764 -1.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-6.6578 0.7724 2.4021 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-6.1261 -0.6694 0.1605 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1.1583 -0.1856 -1.3739 N 0 0 2 0 0 4 0 0 0 0 0 0
|
| 47 |
+
4.2416 0.6330 -0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
4.5642 2.8578 -0.2458 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
9.0405 -0.2754 0.6567 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
10.9087 1.1096 0.4823 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
2.4000 2.0020 -0.5404 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-8.7432 -0.1219 2.5768 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-7.5938 -5.2349 -4.0204 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-5.4900 3.5675 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-3.9172 5.0529 3.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-1.9915 4.0959 4.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-1.6488 1.6371 4.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-3.2214 0.1365 3.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
-3.5882 2.2561 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
-1.4620 2.1183 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
-1.6912 -2.2010 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-3.7705 -2.0472 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
-0.0087 0.6400 -2.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
-0.1253 -1.1192 -2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
2.6857 0.4946 -2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
2.0312 -1.0881 -3.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
4.4071 -1.0912 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
3.2452 -2.2555 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
4.3539 -1.3728 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
2.4038 -1.6319 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
2.2002 0.0897 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
0.2278 -0.7141 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
0.9952 -2.0543 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
7.1809 3.9312 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
9.1176 2.4718 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
6.5473 -1.0150 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
10.9830 -2.0041 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
10.9341 -1.5950 1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 79 |
+
13.2783 -1.8891 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 80 |
+
13.0287 -0.5766 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 81 |
+
13.0083 -0.2295 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 82 |
+
-9.2645 -1.8107 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 83 |
+
-6.6082 -3.8336 0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 84 |
+
-6.3190 -5.3663 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 85 |
+
-9.3319 -3.1993 -3.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 86 |
+
-9.6339 -1.6757 -2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 87 |
+
-6.8504 1.2913 3.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 88 |
+
-5.9461 -1.1397 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 89 |
+
1.2894 0.7946 -1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 90 |
+
4.3948 3.8397 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 91 |
+
8.7973 -1.2459 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 92 |
+
-8.2741 -5.0707 -4.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 93 |
1 2 1 0
|
| 94 |
1 33 2 0
|
| 95 |
41 1 1 0
|
|
|
|
| 160 |
18 62 1 0
|
| 161 |
19 63 1 0
|
| 162 |
19 64 1 0
|
| 163 |
+
20 65 1 6
|
| 164 |
21 66 1 0
|
| 165 |
21 67 1 0
|
| 166 |
22 68 1 0
|
6s9x/6s9x_input_conf_6.sdf
CHANGED
|
@@ -2,94 +2,94 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
88 94 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-7.
|
| 7 |
-
-
|
| 8 |
-
-5.
|
| 9 |
-
-
|
| 10 |
-
-3.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-3.
|
| 17 |
-
-
|
| 18 |
-
-1.
|
| 19 |
-
-1.
|
| 20 |
-
-2.
|
| 21 |
-
0.
|
| 22 |
-
|
| 23 |
-
|
| 24 |
-
3.
|
| 25 |
-
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
6.
|
| 29 |
-
|
| 30 |
-
7.
|
| 31 |
-
8.
|
| 32 |
-
|
| 33 |
-
6.
|
| 34 |
-
|
| 35 |
-
9.
|
| 36 |
-
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
1.
|
| 47 |
-
4.
|
| 48 |
-
5.
|
| 49 |
-
8.
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
-3.
|
| 60 |
-
-1.
|
| 61 |
-
-1.
|
| 62 |
-
-3.
|
| 63 |
-
0.
|
| 64 |
-
0.
|
| 65 |
-
|
| 66 |
-
|
| 67 |
-
|
| 68 |
-
|
| 69 |
-
|
| 70 |
-
|
| 71 |
-
|
| 72 |
-
|
| 73 |
-
|
| 74 |
-
|
| 75 |
-
9.
|
| 76 |
-
|
| 77 |
-
|
| 78 |
-
|
| 79 |
-
|
| 80 |
-
|
| 81 |
-
|
| 82 |
-
-
|
| 83 |
-
-
|
| 84 |
-
-
|
| 85 |
-
-
|
| 86 |
-
-7.
|
| 87 |
-
-
|
| 88 |
-
-
|
| 89 |
-
0.
|
| 90 |
-
5.
|
| 91 |
-
|
| 92 |
-
-
|
| 93 |
1 2 1 0
|
| 94 |
1 33 2 0
|
| 95 |
41 1 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
88 94 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-6.8332 -0.9834 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-7.9617 0.0313 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-6.3151 1.7617 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-5.3171 0.8460 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-6.1552 3.2068 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.9151 1.1748 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-6.3390 4.1156 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-6.1914 5.4871 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-5.8639 5.9610 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-5.6870 5.0654 2.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-5.8354 3.6934 1.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.3282 0.6339 1.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.0050 0.9346 2.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.2427 1.7868 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.8268 2.3193 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.1482 2.0094 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
0.1871 2.0939 1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.4707 1.1043 2.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
3.2752 -0.1769 1.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.0277 -0.8390 0.5391 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.5678 0.1657 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.2505 0.8195 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.9486 -3.0510 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
6.0603 -2.4384 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.4236 -1.3000 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
7.3548 -2.4247 -1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
8.0335 -1.2011 -1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
7.4153 -0.0345 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.0834 -0.0879 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
9.3489 1.5307 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
9.7340 2.9509 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
11.0770 3.3700 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-7.1553 -2.2703 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-6.1873 -3.3684 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-5.1865 -3.4931 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-4.2562 -4.5301 -1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-4.3320 -5.4436 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-5.3275 -5.3419 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-6.2576 -4.3017 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-7.5932 1.3386 0.0497 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-5.5799 -0.4909 0.2058 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1.1388 0.9784 1.3962 N 0 0 2 0 0 4 0 0 0 0 0 0
|
| 47 |
+
4.1142 -1.6734 0.0871 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
5.1684 -3.5009 -0.7211 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
8.0743 1.2117 -0.5679 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
10.1014 0.7943 -1.6426 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
2.9323 -3.7087 -0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-9.1226 -0.2674 -0.4530 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-3.4007 -6.4380 -0.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-6.5978 3.7605 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-6.3407 6.1867 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-5.7612 7.0309 1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-5.4488 5.4372 3.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-5.7114 3.0078 2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
-3.9130 -0.0159 2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
-1.5939 0.5060 3.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
-1.2734 2.9905 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-3.5849 2.4348 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
0.2683 2.2253 2.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
0.5411 3.0170 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
2.9803 1.9724 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
2.2956 1.2904 3.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
3.0124 -0.8940 2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
4.3332 0.0533 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
2.1754 -1.5165 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
3.3289 0.9425 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
2.4434 -0.3185 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
1.1689 1.8095 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
0.3992 0.2036 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
7.8407 -3.3124 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
9.0621 -1.1896 -1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
5.5962 0.7975 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
9.7745 3.0056 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
8.9575 3.6372 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 79 |
+
11.3282 4.3842 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 80 |
+
11.8760 2.6992 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 81 |
+
11.0598 3.3540 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 82 |
+
-8.1810 -2.5635 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 83 |
+
-5.1319 -2.7919 -2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 84 |
+
-3.4830 -4.6352 -1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 85 |
+
-5.3966 -6.0545 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 86 |
+
-7.0352 -4.2220 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 87 |
+
-8.3470 2.0135 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 88 |
+
-4.8199 -1.1571 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 89 |
+
0.6916 0.1205 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 90 |
+
5.3363 -4.4467 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 91 |
+
7.5597 1.9670 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 92 |
+
-3.6539 -7.0758 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 93 |
1 2 1 0
|
| 94 |
1 33 2 0
|
| 95 |
41 1 1 0
|
6s9x/6s9x_input_conf_7.sdf
CHANGED
|
@@ -2,94 +2,94 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
88 94 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-6.
|
| 6 |
-
-7.
|
| 7 |
-
-6.
|
| 8 |
-
-5.
|
| 9 |
-
-
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-5.
|
| 14 |
-
-5.
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
-1.
|
| 18 |
-
-1.
|
| 19 |
-
-
|
| 20 |
-
-3.
|
| 21 |
-
|
| 22 |
-
2.
|
| 23 |
-
|
| 24 |
-
3.
|
| 25 |
-
2.
|
| 26 |
-
1.
|
| 27 |
-
4.
|
| 28 |
-
6.
|
| 29 |
-
5.
|
| 30 |
-
7.
|
| 31 |
-
8.
|
| 32 |
-
|
| 33 |
-
6.
|
| 34 |
-
9.
|
| 35 |
-
10.
|
| 36 |
-
|
| 37 |
-
-7.
|
| 38 |
-
-6.
|
| 39 |
-
-5.
|
| 40 |
-
-4.
|
| 41 |
-
-5.
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-7.
|
| 45 |
-
-5.
|
| 46 |
-
|
| 47 |
-
4.
|
| 48 |
-
5.
|
| 49 |
-
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-
|
| 55 |
-
-5.
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
-3.
|
| 60 |
-
-
|
| 61 |
-
-
|
| 62 |
-
-
|
| 63 |
-
0.
|
| 64 |
-
|
| 65 |
-
1.
|
| 66 |
-
2.
|
| 67 |
-
3.
|
| 68 |
-
|
| 69 |
-
|
| 70 |
-
2.
|
| 71 |
-
|
| 72 |
-
0.
|
| 73 |
-
1.
|
| 74 |
-
7.
|
| 75 |
-
9.
|
| 76 |
-
6.
|
| 77 |
-
9.
|
| 78 |
-
|
| 79 |
-
|
| 80 |
-
|
| 81 |
-
|
| 82 |
-
-
|
| 83 |
-
-5.
|
| 84 |
-
-4.
|
| 85 |
-
-
|
| 86 |
-
-
|
| 87 |
-
-8.
|
| 88 |
-
-4.
|
| 89 |
-
0.
|
| 90 |
-
5.
|
| 91 |
-
|
| 92 |
-
-
|
| 93 |
1 2 1 0
|
| 94 |
1 33 2 0
|
| 95 |
41 1 1 0
|
|
@@ -160,7 +160,7 @@
|
|
| 160 |
18 62 1 0
|
| 161 |
19 63 1 0
|
| 162 |
19 64 1 0
|
| 163 |
-
20 65 1
|
| 164 |
21 66 1 0
|
| 165 |
21 67 1 0
|
| 166 |
22 68 1 0
|
|
@@ -180,7 +180,7 @@
|
|
| 180 |
39 82 1 0
|
| 181 |
40 83 1 0
|
| 182 |
41 84 1 0
|
| 183 |
-
42 85 1
|
| 184 |
44 86 1 0
|
| 185 |
45 87 1 0
|
| 186 |
49 88 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
88 94 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-6.7463 -1.4036 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-7.7750 -0.6719 1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-6.2815 1.2739 1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-5.3547 0.5966 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-6.1582 2.6757 2.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.0543 1.1630 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-6.1087 2.9765 3.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-6.0188 4.3017 3.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-5.9818 5.3360 3.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-6.0344 5.0494 1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-6.1279 3.7243 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.1256 1.6539 1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-1.9109 2.2016 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.5905 2.2509 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.5058 1.7335 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.7246 1.1967 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.2909 2.8553 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
1.9047 2.5056 -1.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.9059 1.4653 -2.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.4336 0.6283 -1.1380 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.2732 0.0021 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.2635 1.0478 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
4.0917 -1.3983 -2.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
6.1980 -1.7096 -1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.6746 -0.5946 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
7.4574 -2.1949 -1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
8.2116 -1.5246 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
7.7025 -0.3960 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.4103 0.0810 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
9.6729 -0.0148 1.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
10.0963 0.9957 2.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
11.3548 0.5764 3.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-7.0452 -2.6643 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-6.1747 -3.4899 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-5.4852 -4.5742 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-4.6522 -5.3652 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-4.5137 -5.0627 -1.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-5.1877 -3.9874 -2.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-6.0246 -3.2032 -1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-7.4478 0.6281 2.1132 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-5.5961 -0.7075 0.6253 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.7756 1.8400 -1.1000 N 0 0 1 0 0 4 0 0 0 0 0 0
|
| 47 |
+
4.3736 -0.3818 -1.5821 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
5.2374 -2.1940 -2.6193 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
8.4272 0.3043 1.1617 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
10.3735 -0.9676 1.3744 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
3.0473 -1.5531 -3.1447 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-8.8278 -1.1754 2.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-3.7176 -5.8089 -2.6648 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-6.1456 2.1763 4.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-5.9904 4.5336 5.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-5.9212 6.3685 3.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-6.0247 5.8593 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-6.1925 3.5143 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
-3.3509 1.6292 2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
-1.2325 2.5997 1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
-2.3050 1.7618 -2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-4.4322 0.8188 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
0.1387 3.5173 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
-0.4825 3.4622 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
1.4702 3.0244 -2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
2.3636 3.2363 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
3.7414 1.9599 -2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
2.4250 0.8295 -3.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
3.9621 1.3132 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
2.6595 -0.5350 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
1.7604 -0.7472 -0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
0.4021 0.5551 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
1.7012 1.7543 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
7.8594 -3.0611 -1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
9.2074 -1.9068 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
6.0095 0.9460 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
9.2745 1.1278 3.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
10.2723 1.9557 2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 79 |
+
11.2053 -0.3906 3.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 80 |
+
11.6093 1.3212 4.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 81 |
+
12.2069 0.4757 2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 82 |
+
-7.9728 -3.1378 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 83 |
+
-5.5941 -4.8105 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 84 |
+
-4.1281 -6.2058 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 85 |
+
-5.0788 -3.7740 -3.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 86 |
+
-6.5729 -2.3799 -2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 87 |
+
-8.1468 1.1287 2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 88 |
+
-4.8693 -1.2126 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 89 |
+
0.3227 1.1740 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 90 |
+
5.3244 -2.9993 -3.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 91 |
+
7.9680 1.1106 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 92 |
+
-3.4752 -6.6279 -2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 93 |
1 2 1 0
|
| 94 |
1 33 2 0
|
| 95 |
41 1 1 0
|
|
|
|
| 160 |
18 62 1 0
|
| 161 |
19 63 1 0
|
| 162 |
19 64 1 0
|
| 163 |
+
20 65 1 1
|
| 164 |
21 66 1 0
|
| 165 |
21 67 1 0
|
| 166 |
22 68 1 0
|
|
|
|
| 180 |
39 82 1 0
|
| 181 |
40 83 1 0
|
| 182 |
41 84 1 0
|
| 183 |
+
42 85 1 6
|
| 184 |
44 86 1 0
|
| 185 |
45 87 1 0
|
| 186 |
49 88 1 0
|
6s9x/6s9x_input_conf_8.sdf
CHANGED
|
@@ -2,94 +2,94 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
88 94 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-
|
| 7 |
-
-6.
|
| 8 |
-
-5.
|
| 9 |
-
-
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
-1.
|
| 18 |
-
-1.
|
| 19 |
-
-2.
|
| 20 |
-
-3.
|
| 21 |
-
0.
|
| 22 |
-
1.
|
| 23 |
-
2.
|
| 24 |
-
3.
|
| 25 |
-
2.
|
| 26 |
-
1.
|
| 27 |
-
4.
|
| 28 |
-
6.
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
8.
|
| 32 |
-
|
| 33 |
-
6.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-7.
|
| 45 |
-
-
|
| 46 |
-
|
| 47 |
-
4.
|
| 48 |
-
5.
|
| 49 |
-
|
| 50 |
-
|
| 51 |
-
3.
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
-3.
|
| 60 |
-
-1.
|
| 61 |
-
-1.
|
| 62 |
-
-
|
| 63 |
-
0.
|
| 64 |
-
0.
|
| 65 |
-
|
| 66 |
-
|
| 67 |
-
3.
|
| 68 |
-
2.
|
| 69 |
-
|
| 70 |
-
|
| 71 |
-
3.
|
| 72 |
-
0.
|
| 73 |
-
2.
|
| 74 |
-
8.
|
| 75 |
-
9.
|
| 76 |
-
|
| 77 |
-
|
| 78 |
-
|
| 79 |
-
|
| 80 |
-
|
| 81 |
-
|
| 82 |
-
-
|
| 83 |
-
-
|
| 84 |
-
-
|
| 85 |
-
-
|
| 86 |
-
-
|
| 87 |
-
-8.
|
| 88 |
-
-
|
| 89 |
-
|
| 90 |
-
|
| 91 |
-
|
| 92 |
-
-
|
| 93 |
1 2 1 0
|
| 94 |
1 33 2 0
|
| 95 |
41 1 1 0
|
|
@@ -160,7 +160,7 @@
|
|
| 160 |
18 62 1 0
|
| 161 |
19 63 1 0
|
| 162 |
19 64 1 0
|
| 163 |
-
20 65 1
|
| 164 |
21 66 1 0
|
| 165 |
21 67 1 0
|
| 166 |
22 68 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
88 94 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.6502 -0.8473 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-8.3782 0.4464 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-6.1861 1.5316 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-5.5541 0.3717 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-5.5053 2.8113 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.0914 0.2493 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-5.0282 3.1306 2.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-4.4013 4.3569 2.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-4.2509 5.2703 1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-4.7269 4.9601 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-5.3531 3.7343 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.3334 -0.0936 1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-1.9473 -0.2392 1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.3020 -0.0578 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.0657 0.2892 -0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.4506 0.4401 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
0.1925 -0.2077 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
1.7355 1.4015 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.9661 0.5178 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.7695 0.6306 0.1853 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.8930 0.6202 1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.6373 1.4652 1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
4.4467 -1.8128 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
6.6895 -1.5909 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
6.1523 -0.3030 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
8.0311 -1.8338 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
8.8606 -0.7195 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
8.3437 0.5953 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.9600 0.8055 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
10.5255 1.7806 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
11.0319 3.2114 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
12.5224 3.2775 -1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-8.4122 -1.9363 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-7.8696 -3.2509 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-7.9708 -4.3097 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-7.4377 -5.5625 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-6.8120 -5.7501 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-6.7148 -4.7121 -1.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-7.2478 -3.4613 -1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-7.5648 1.5449 0.8631 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-6.2705 -0.7837 0.2646 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.8911 1.1480 0.0736 N 0 0 2 0 0 4 0 0 0 0 0 0
|
| 47 |
+
4.7604 -0.4295 0.2422 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
5.6557 -2.5044 0.2477 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
9.1524 1.7411 -0.4273 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
11.2740 0.8153 -0.7209 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
3.3293 -2.2979 0.4075 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-9.5981 0.5315 0.7622 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-6.2740 -6.9538 -1.2140 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-5.1585 2.4326 3.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-4.0503 4.6092 3.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-3.7820 6.2342 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-4.6285 5.6810 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-5.7362 3.5081 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
-3.8270 -0.2617 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
-1.3899 -0.5186 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
-1.6016 0.4261 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-4.0349 0.6931 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
0.4357 -0.7295 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
0.5895 -0.8095 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
1.1156 1.2200 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
2.0064 2.4633 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
3.6137 0.7793 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
2.6605 -0.5195 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
4.2886 1.5972 0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
2.6028 -0.3985 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
3.4895 0.9749 2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
0.9552 1.3014 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
1.8843 2.5323 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
8.4443 -2.8359 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
9.9236 -0.9108 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
6.5458 1.8051 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
10.4871 3.7068 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
10.8115 3.7353 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 79 |
+
12.7659 2.7775 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 80 |
+
13.0971 2.7934 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 81 |
+
12.8507 4.3182 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 82 |
+
-9.4957 -1.8881 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 83 |
+
-8.4600 -4.1652 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 84 |
+
-7.5221 -6.3714 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 85 |
+
-6.2352 -4.8806 -2.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 86 |
+
-7.1805 -2.6574 -2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 87 |
+
-8.0457 2.4062 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 88 |
+
-5.7674 -1.6445 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 89 |
+
0.1186 1.8285 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 90 |
+
5.7387 -3.5092 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 91 |
+
8.6829 2.6371 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 92 |
+
-6.5366 -7.6142 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 93 |
1 2 1 0
|
| 94 |
1 33 2 0
|
| 95 |
41 1 1 0
|
|
|
|
| 160 |
18 62 1 0
|
| 161 |
19 63 1 0
|
| 162 |
19 64 1 0
|
| 163 |
+
20 65 1 6
|
| 164 |
21 66 1 0
|
| 165 |
21 67 1 0
|
| 166 |
22 68 1 0
|
6s9x/6s9x_input_conf_9.sdf
CHANGED
|
@@ -2,94 +2,94 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
88 94 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-6.
|
| 6 |
-
-
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-
|
| 10 |
-
-3.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
-1.
|
| 18 |
-
-1.
|
| 19 |
-
-2.
|
| 20 |
-
-3.
|
| 21 |
-
0.
|
| 22 |
-
1.
|
| 23 |
-
2.
|
| 24 |
-
3.
|
| 25 |
-
|
| 26 |
-
|
| 27 |
-
3.
|
| 28 |
-
5.
|
| 29 |
-
5.
|
| 30 |
-
6.
|
| 31 |
-
|
| 32 |
-
7.
|
| 33 |
-
6.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-5.
|
| 46 |
-
1.
|
| 47 |
-
4.
|
| 48 |
-
|
| 49 |
-
8.
|
| 50 |
-
10.
|
| 51 |
-
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
-2.
|
| 60 |
-
-
|
| 61 |
-
-
|
| 62 |
-
-
|
| 63 |
-
|
| 64 |
-
0.
|
| 65 |
-
1.
|
| 66 |
-
0.
|
| 67 |
-
2.
|
| 68 |
-
|
| 69 |
-
4.
|
| 70 |
-
|
| 71 |
-
|
| 72 |
-
|
| 73 |
-
|
| 74 |
-
|
| 75 |
-
|
| 76 |
-
6.
|
| 77 |
-
10.
|
| 78 |
-
|
| 79 |
-
|
| 80 |
-
|
| 81 |
-
|
| 82 |
-
-8.
|
| 83 |
-
-
|
| 84 |
-
-
|
| 85 |
-
-
|
| 86 |
-
-
|
| 87 |
-
-
|
| 88 |
-
-
|
| 89 |
-
1.
|
| 90 |
-
|
| 91 |
-
|
| 92 |
-
-
|
| 93 |
1 2 1 0
|
| 94 |
1 33 2 0
|
| 95 |
41 1 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
88 94 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-6.8488 -1.0352 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-8.0169 -0.0955 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-6.3986 1.5079 1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-5.3666 0.6634 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-6.2729 2.8352 1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.9635 0.9787 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-5.9620 2.9560 3.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-5.8688 4.2153 3.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-6.0854 5.3616 2.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-6.3952 5.2512 1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-6.4908 3.9931 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.2732 1.9999 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-1.9662 2.3312 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.3185 1.6372 1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.0030 0.5900 2.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.3100 0.2630 2.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
0.0587 2.0379 2.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
1.2999 1.8587 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.7198 1.6374 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.3255 0.2957 0.1194 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.2669 -0.6536 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.4126 -0.0331 1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.4790 -0.7606 -2.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.7249 -1.0435 -2.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.4576 -0.4993 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
6.9985 -1.3203 -2.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
8.0450 -1.0263 -1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
7.8028 -0.4718 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.4802 -0.2138 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
10.2031 -0.1648 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
11.0070 0.1188 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
12.4979 0.2243 1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-7.1511 -2.2329 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-6.1702 -3.2774 -0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-6.3007 -4.5378 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-5.3796 -5.5499 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-4.3288 -5.2972 -1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-4.1937 -4.0567 -2.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-5.1208 -3.0491 -1.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-7.6800 1.1177 0.7375 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-5.5934 -0.5769 0.2659 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1.2367 1.4525 1.6072 N 0 0 2 0 0 4 0 0 0 0 0 0
|
| 47 |
+
4.0616 -0.3333 -0.9601 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
4.5227 -1.2153 -2.9873 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
8.8375 -0.1649 0.3293 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
10.7347 -0.3584 -1.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
2.2956 -0.7112 -2.4727 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-9.1827 -0.3747 -0.0865 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-3.4035 -6.2532 -1.7775 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-5.8127 2.0686 3.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-5.6466 4.3020 4.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-6.0328 6.3426 3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-6.5778 6.1461 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-6.7426 3.9186 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
-3.7652 2.5623 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
-1.4860 3.1625 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
-1.5480 0.0311 3.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-3.8353 -0.5335 2.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
0.1695 3.1285 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
0.2070 1.7688 3.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
1.0434 2.9231 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
0.5646 1.2673 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
2.7253 1.7452 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
3.3619 2.4460 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
4.0327 0.5130 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
2.7476 -1.5627 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
1.5932 -0.9942 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
1.8754 -0.1644 2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
0.4287 -0.5141 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
7.1997 -1.7414 -3.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
9.0547 -1.2497 -2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
6.2771 0.2059 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
10.6517 1.0541 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
10.8249 -0.6938 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 79 |
+
12.8764 -0.6808 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 80 |
+
13.0498 0.3701 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 81 |
+
12.7119 1.0691 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 82 |
+
-8.1843 -2.4975 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 83 |
+
-7.1213 -4.7389 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 84 |
+
-5.4991 -6.5205 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 85 |
+
-3.3779 -3.8804 -2.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 86 |
+
-5.0216 -2.0890 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 87 |
+
-8.4584 1.7352 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 88 |
+
-4.8103 -1.2039 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 89 |
+
2.0416 1.9007 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 90 |
+
4.4023 -1.5748 -3.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 91 |
+
8.5569 0.1441 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 92 |
+
-3.6920 -7.0937 -1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 93 |
1 2 1 0
|
| 94 |
1 33 2 0
|
| 95 |
41 1 1 0
|