Add batch 31
Browse files- 6uwp/6uwp_input_conf_0.sdf +56 -56
- 6uwp/6uwp_input_conf_1.sdf +58 -58
- 6uwp/6uwp_input_conf_2.sdf +59 -59
- 6uwp/6uwp_input_conf_3.sdf +59 -59
- 6uwp/6uwp_input_conf_4.sdf +56 -56
- 6uwp/6uwp_input_conf_5.sdf +60 -60
- 6uwp/6uwp_input_conf_6.sdf +58 -58
- 6uwp/6uwp_input_conf_7.sdf +58 -58
- 6uwp/6uwp_input_conf_8.sdf +56 -56
- 6uwp/6uwp_input_conf_9.sdf +58 -58
- 6uwv/6uwv_input_conf_0.sdf +60 -60
- 6uwv/6uwv_input_conf_1.sdf +60 -60
- 6uwv/6uwv_input_conf_2.sdf +65 -65
- 6uwv/6uwv_input_conf_3.sdf +60 -60
- 6uwv/6uwv_input_conf_4.sdf +64 -64
- 6uwv/6uwv_input_conf_5.sdf +62 -62
- 6uwv/6uwv_input_conf_6.sdf +60 -60
- 6uwv/6uwv_input_conf_7.sdf +63 -63
- 6uwv/6uwv_input_conf_8.sdf +64 -64
- 6uwv/6uwv_input_conf_9.sdf +62 -62
- 6v5l/6v5l_input_conf_0.sdf +40 -40
- 6v5l/6v5l_input_conf_1.sdf +40 -40
- 6v5l/6v5l_input_conf_2.sdf +41 -41
- 6v5l/6v5l_input_conf_3.sdf +41 -41
- 6v5l/6v5l_input_conf_4.sdf +41 -41
- 6v5l/6v5l_input_conf_5.sdf +41 -41
- 6v5l/6v5l_input_conf_6.sdf +40 -40
- 6v5l/6v5l_input_conf_7.sdf +41 -41
- 6v5l/6v5l_input_conf_8.sdf +40 -40
- 6v5l/6v5l_input_conf_9.sdf +40 -40
6uwp/6uwp_input_conf_0.sdf
CHANGED
|
@@ -2,60 +2,60 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
54 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
6.
|
| 6 |
-
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
2.
|
| 10 |
-
-2.
|
| 11 |
-
-4.
|
| 12 |
-
-6.
|
| 13 |
-
1.
|
| 14 |
-
3.
|
| 15 |
-
4.
|
| 16 |
-
5.
|
| 17 |
-
6.
|
| 18 |
-
7.
|
| 19 |
-
|
| 20 |
-
-0.
|
| 21 |
-
-1.
|
| 22 |
-
-
|
| 23 |
-
-
|
| 24 |
-
-1.
|
| 25 |
-
-2.
|
| 26 |
-
-2.
|
| 27 |
-
-2.
|
| 28 |
-
-3.
|
| 29 |
-
-3.
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
|
| 33 |
-
6.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
3.
|
| 39 |
-
4.
|
| 40 |
-
4.
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
7.
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
0.
|
| 47 |
-
|
| 48 |
-
-
|
| 49 |
-
-1.
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-2.
|
| 53 |
-
-
|
| 54 |
-
-1.
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
|
| 59 |
12 1 1 0
|
| 60 |
13 1 1 0
|
| 61 |
15 2 1 0
|
|
@@ -79,7 +79,7 @@
|
|
| 79 |
13 14 1 0
|
| 80 |
16 15 1 0
|
| 81 |
17 16 1 0
|
| 82 |
-
17 18 1
|
| 83 |
17 19 1 0
|
| 84 |
23 17 1 0
|
| 85 |
19 20 1 0
|
|
@@ -104,7 +104,7 @@
|
|
| 104 |
15 42 1 6
|
| 105 |
16 43 1 1
|
| 106 |
18 44 1 0
|
| 107 |
-
19 45 1
|
| 108 |
20 46 1 0
|
| 109 |
20 47 1 0
|
| 110 |
22 48 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
54 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.9321 -1.3146 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
1.0052 1.1948 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-5.4739 -2.9459 -1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-5.4498 -0.3352 -1.8924 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
2.0374 -0.5855 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.4210 2.4316 1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.5240 -0.8585 -1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-6.3927 -1.1687 -2.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.5837 -1.6736 -0.8872 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.3582 -0.2663 -0.4412 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.3812 -1.2746 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
5.7196 -0.6141 -0.6220 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
6.3638 -0.1116 0.6495 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
7.1132 1.1769 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.1044 0.5357 -0.2949 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.0744 0.2334 0.6232 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.4960 0.6278 0.3279 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.0639 1.1964 1.5780 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.7833 1.5062 -0.8953 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.4854 2.9795 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.2497 3.7390 0.7285 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-2.9554 2.7415 2.9776 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 27 |
+
-2.3452 -0.6299 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.5591 -0.0241 -0.5553 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.2577 1.2086 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-4.5125 -2.1490 -0.7063 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-6.4526 -2.5030 -2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
7.8711 -1.2103 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.8061 -2.2853 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
0.8075 2.2583 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
1.6882 0.8646 1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-5.4288 -3.9856 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-7.1215 -0.7121 -3.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
3.6256 0.6369 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
4.2022 -1.8395 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
4.2874 -1.9675 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
5.8611 -0.0475 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
5.8601 -0.2845 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.6427 1.3489 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
7.8488 1.1827 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
6.4234 2.0110 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.9632 1.1773 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-0.0544 -0.7303 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.2621 0.5140 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-1.1820 1.1495 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-0.4068 3.1412 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-1.8131 3.5370 -1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-3.1322 2.0704 3.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-3.2267 3.7069 3.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-2.5386 -1.2496 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-1.8380 -1.2356 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-3.9464 1.9973 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-3.3341 1.1020 -2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-7.2153 -3.1565 -2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
12 1 1 0
|
| 60 |
13 1 1 0
|
| 61 |
15 2 1 0
|
|
|
|
| 79 |
13 14 1 0
|
| 80 |
16 15 1 0
|
| 81 |
17 16 1 0
|
| 82 |
+
17 18 1 1
|
| 83 |
17 19 1 0
|
| 84 |
23 17 1 0
|
| 85 |
19 20 1 0
|
|
|
|
| 104 |
15 42 1 6
|
| 105 |
16 43 1 1
|
| 106 |
18 44 1 0
|
| 107 |
+
19 45 1 6
|
| 108 |
20 46 1 0
|
| 109 |
20 47 1 0
|
| 110 |
22 48 1 0
|
6uwp/6uwp_input_conf_1.sdf
CHANGED
|
@@ -2,60 +2,60 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
54 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
0.
|
| 7 |
-
-
|
| 8 |
-
-4.
|
| 9 |
-
1.
|
| 10 |
-
-1.
|
| 11 |
-
-4.
|
| 12 |
-
-5.
|
| 13 |
-
|
| 14 |
-
|
| 15 |
-
4.
|
| 16 |
-
|
| 17 |
-
6.
|
| 18 |
-
|
| 19 |
-
0.
|
| 20 |
-
|
| 21 |
-
-1.
|
| 22 |
-
-1.
|
| 23 |
-
-
|
| 24 |
-
-3.
|
| 25 |
-
-2.
|
| 26 |
-
-1.
|
| 27 |
-
-2.
|
| 28 |
-
-3.
|
| 29 |
-
-3.
|
| 30 |
-
-
|
| 31 |
-
-6.
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
0.
|
| 35 |
-
-0.
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
|
| 39 |
-
4.
|
| 40 |
-
4.
|
| 41 |
-
4.
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
6.
|
| 45 |
-
7.
|
| 46 |
-
|
| 47 |
-
0.
|
| 48 |
-
-0.
|
| 49 |
-
-1.
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-1.
|
| 53 |
-
-
|
| 54 |
-
-2.
|
| 55 |
-
-
|
| 56 |
-
-2.
|
| 57 |
-
-
|
| 58 |
-
|
| 59 |
12 1 1 0
|
| 60 |
13 1 1 0
|
| 61 |
15 2 1 0
|
|
@@ -79,7 +79,7 @@
|
|
| 79 |
13 14 1 0
|
| 80 |
16 15 1 0
|
| 81 |
17 16 1 0
|
| 82 |
-
17 18 1
|
| 83 |
17 19 1 0
|
| 84 |
23 17 1 0
|
| 85 |
19 20 1 0
|
|
@@ -96,15 +96,15 @@
|
|
| 96 |
10 34 1 0
|
| 97 |
11 35 1 0
|
| 98 |
11 36 1 0
|
| 99 |
-
12 37 1
|
| 100 |
-
13 38 1
|
| 101 |
14 39 1 0
|
| 102 |
14 40 1 0
|
| 103 |
14 41 1 0
|
| 104 |
15 42 1 6
|
| 105 |
16 43 1 1
|
| 106 |
18 44 1 0
|
| 107 |
-
19 45 1
|
| 108 |
20 46 1 0
|
| 109 |
20 47 1 0
|
| 110 |
22 48 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
54 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.8420 0.2293 -0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.7537 -0.5820 -2.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-6.8128 -0.9703 -1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.4971 -2.0782 -0.6994 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.8957 -0.7762 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.4739 1.9363 1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.6084 -0.7576 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-5.5929 -2.8345 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.5875 -0.2904 1.5138 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.1303 -1.1758 0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.3152 -0.9841 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
5.0219 0.2470 0.3601 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
6.5286 0.3326 0.4294 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
7.1907 1.6061 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.8128 -0.9672 -0.5548 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.1724 0.3570 -0.9821 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.2427 0.5912 -0.5284 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-1.0999 0.8843 0.9264 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.9457 1.7029 -1.3300 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.6960 3.1049 -0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.2273 3.3045 0.9091 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-1.2589 1.9927 2.8979 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 27 |
+
-2.2074 -0.6063 -0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.5058 0.0403 -0.6813 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.4425 1.3123 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-5.7435 -0.1750 -1.3317 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-6.7939 -2.3267 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
5.9522 -0.7018 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.8156 1.1082 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
0.0850 -1.1326 -2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
1.6782 -0.2908 -2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-7.7131 -0.4630 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-5.4687 -3.8971 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
3.2593 -1.5220 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
4.0457 -0.8864 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
4.9352 -1.8792 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
4.4544 1.1446 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
7.0841 -0.5323 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
8.2110 1.6415 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
6.6520 2.4848 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
7.2418 1.6729 1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.1845 -1.8150 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
0.7588 1.2649 -0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-0.5870 0.1797 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-1.5778 1.6774 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-0.6300 3.3495 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-2.2302 3.8392 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-1.5660 2.8207 3.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-0.8022 1.2517 3.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-2.1032 -1.3207 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-2.0417 -1.1248 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-4.1019 2.0518 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-3.7408 1.2104 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-7.6620 -2.9491 -1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
12 1 1 0
|
| 60 |
13 1 1 0
|
| 61 |
15 2 1 0
|
|
|
|
| 79 |
13 14 1 0
|
| 80 |
16 15 1 0
|
| 81 |
17 16 1 0
|
| 82 |
+
17 18 1 1
|
| 83 |
17 19 1 0
|
| 84 |
23 17 1 0
|
| 85 |
19 20 1 0
|
|
|
|
| 96 |
10 34 1 0
|
| 97 |
11 35 1 0
|
| 98 |
11 36 1 0
|
| 99 |
+
12 37 1 6
|
| 100 |
+
13 38 1 1
|
| 101 |
14 39 1 0
|
| 102 |
14 40 1 0
|
| 103 |
14 41 1 0
|
| 104 |
15 42 1 6
|
| 105 |
16 43 1 1
|
| 106 |
18 44 1 0
|
| 107 |
+
19 45 1 6
|
| 108 |
20 46 1 0
|
| 109 |
20 47 1 0
|
| 110 |
22 48 1 0
|
6uwp/6uwp_input_conf_2.sdf
CHANGED
|
@@ -2,60 +2,60 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
54 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
0.
|
| 7 |
-
-2.
|
| 8 |
-
-
|
| 9 |
-
|
| 10 |
-
-3.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
|
| 14 |
-
|
| 15 |
-
|
| 16 |
-
|
| 17 |
-
|
| 18 |
-
|
| 19 |
-
|
| 20 |
-
-0.
|
| 21 |
-
-1.
|
| 22 |
-
-2.
|
| 23 |
-
-2.
|
| 24 |
-
-3.
|
| 25 |
-
-3.
|
| 26 |
-
-3.
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
-2.
|
| 37 |
-
-
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
1.
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
0.
|
| 47 |
-
0.
|
| 48 |
-
-2.
|
| 49 |
-
-1.
|
| 50 |
-
-4.
|
| 51 |
-
-3.
|
| 52 |
-
-3.
|
| 53 |
-
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-1.
|
| 57 |
-
-
|
| 58 |
-
|
| 59 |
12 1 1 0
|
| 60 |
13 1 1 0
|
| 61 |
15 2 1 0
|
|
@@ -79,7 +79,7 @@
|
|
| 79 |
13 14 1 0
|
| 80 |
16 15 1 0
|
| 81 |
17 16 1 0
|
| 82 |
-
17 18 1
|
| 83 |
17 19 1 0
|
| 84 |
23 17 1 0
|
| 85 |
19 20 1 0
|
|
@@ -97,14 +97,14 @@
|
|
| 97 |
11 35 1 0
|
| 98 |
11 36 1 0
|
| 99 |
12 37 1 6
|
| 100 |
-
13 38 1
|
| 101 |
14 39 1 0
|
| 102 |
14 40 1 0
|
| 103 |
14 41 1 0
|
| 104 |
-
15 42 1
|
| 105 |
-
16 43 1
|
| 106 |
18 44 1 0
|
| 107 |
-
19 45 1
|
| 108 |
20 46 1 0
|
| 109 |
20 47 1 0
|
| 110 |
22 48 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
54 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.8440 -2.1932 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.9134 2.6307 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.9017 -2.1746 -2.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.0405 -2.3507 -0.6986 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
2.1845 0.3483 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.2625 2.5772 1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.4900 -1.1654 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.5482 -3.4584 -1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.8861 -0.4483 1.5944 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.4291 0.5482 0.1915 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.5526 -0.2781 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.5468 -1.5262 -0.2544 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
5.0049 -1.5100 -1.6948 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
4.2816 -2.3186 -2.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.1240 1.1930 0.1094 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.0527 1.5771 1.0041 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.4737 1.3626 0.5518 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.3506 1.6513 1.7224 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.9289 2.0941 -0.7180 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-2.3130 3.5450 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-3.6186 3.7909 0.7138 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-3.9839 2.6176 2.9617 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 27 |
+
-1.7310 -0.1224 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.9951 -0.0203 -0.5493 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.0609 1.2171 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-4.4169 -1.0413 -2.0993 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-4.4967 -3.4289 -2.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
5.8794 -3.2780 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.7818 -1.7255 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
1.6026 3.0592 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
0.6478 3.3226 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-5.6497 -2.0363 -3.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-3.1534 -4.3986 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
3.5401 1.1448 -0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
4.4882 -0.5267 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
5.4598 0.3135 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
3.7266 -2.1819 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
5.3901 -0.5870 -2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
3.4600 -1.7348 -3.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
3.8625 -3.2372 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
4.9630 -2.5964 -3.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.9288 0.9518 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
0.0541 1.2917 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.2785 0.9698 2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-1.1140 2.0834 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-1.4480 4.1258 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-2.6428 3.9895 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-3.8944 1.9538 3.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-4.6887 3.3424 3.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-0.9433 -0.5091 -0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-1.8016 -0.7617 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-2.8571 1.0592 -2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-4.0540 1.6685 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-4.8962 -4.3273 -2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
12 1 1 0
|
| 60 |
13 1 1 0
|
| 61 |
15 2 1 0
|
|
|
|
| 79 |
13 14 1 0
|
| 80 |
16 15 1 0
|
| 81 |
17 16 1 0
|
| 82 |
+
17 18 1 1
|
| 83 |
17 19 1 0
|
| 84 |
23 17 1 0
|
| 85 |
19 20 1 0
|
|
|
|
| 97 |
11 35 1 0
|
| 98 |
11 36 1 0
|
| 99 |
12 37 1 6
|
| 100 |
+
13 38 1 6
|
| 101 |
14 39 1 0
|
| 102 |
14 40 1 0
|
| 103 |
14 41 1 0
|
| 104 |
+
15 42 1 6
|
| 105 |
+
16 43 1 1
|
| 106 |
18 44 1 0
|
| 107 |
+
19 45 1 6
|
| 108 |
20 46 1 0
|
| 109 |
20 47 1 0
|
| 110 |
22 48 1 0
|
6uwp/6uwp_input_conf_3.sdf
CHANGED
|
@@ -2,60 +2,60 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
54 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
4.
|
| 6 |
-
-0.
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
|
| 10 |
-
-
|
| 11 |
-
-4.
|
| 12 |
-
-
|
| 13 |
-
|
| 14 |
-
2.
|
| 15 |
-
|
| 16 |
-
4.
|
| 17 |
-
|
| 18 |
-
|
| 19 |
-
0.
|
| 20 |
-
-0.
|
| 21 |
-
-1.
|
| 22 |
-
-1.
|
| 23 |
-
-2.
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
|
| 27 |
-
-2.
|
| 28 |
-
-3.
|
| 29 |
-
-3.
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
4.
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
7.
|
| 46 |
-
0.
|
| 47 |
-
-0.
|
| 48 |
-
-0.
|
| 49 |
-
-2.
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
0.
|
| 53 |
-
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
|
| 59 |
12 1 1 0
|
| 60 |
13 1 1 0
|
| 61 |
15 2 1 0
|
|
@@ -79,7 +79,7 @@
|
|
| 79 |
13 14 1 0
|
| 80 |
16 15 1 0
|
| 81 |
17 16 1 0
|
| 82 |
-
17 18 1
|
| 83 |
17 19 1 0
|
| 84 |
23 17 1 0
|
| 85 |
19 20 1 0
|
|
@@ -96,15 +96,15 @@
|
|
| 96 |
10 34 1 0
|
| 97 |
11 35 1 0
|
| 98 |
11 36 1 0
|
| 99 |
-
12 37 1
|
| 100 |
13 38 1 1
|
| 101 |
14 39 1 0
|
| 102 |
14 40 1 0
|
| 103 |
14 41 1 0
|
| 104 |
-
15 42 1
|
| 105 |
-
16 43 1
|
| 106 |
18 44 1 0
|
| 107 |
-
19 45 1
|
| 108 |
20 46 1 0
|
| 109 |
20 47 1 0
|
| 110 |
22 48 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
54 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.7971 -1.3881 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.1934 -0.1083 -1.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-5.5493 -2.1689 -2.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.9353 -2.3247 -0.4146 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.8352 0.3879 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.1403 2.7294 1.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.1779 -1.1566 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-4.5394 -3.4227 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.8705 0.9999 0.8248 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.8649 0.1325 -1.0879 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.2332 0.4755 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.9725 -0.7678 -0.3960 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
6.0939 -0.7082 0.6145 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
7.3315 -1.5151 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.5228 -0.1517 -0.6463 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.4860 0.9650 -0.9500 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.6119 1.1452 0.0461 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.9149 1.6397 1.2594 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.6705 2.1209 -0.4991 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-3.4877 2.7783 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.4278 3.8116 1.6346 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-0.3379 3.0550 2.9311 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 27 |
+
-2.4438 -0.1304 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.5996 -0.0199 -0.5208 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.5686 1.1864 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-4.9667 -1.0450 -2.1083 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-5.3685 -3.4031 -2.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
4.1527 -0.8945 1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
4.7798 -2.4711 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
0.3725 0.1671 -2.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-0.9526 -0.8582 -2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-6.1887 -2.0374 -3.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.3302 -4.3479 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
2.7042 -0.4592 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
4.2607 1.2264 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
4.6764 0.9121 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
5.0902 -1.4389 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
6.3116 0.2376 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.1242 -2.4700 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
8.0437 -0.9585 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
7.8052 -1.7261 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.2384 -0.9931 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-0.0752 1.9418 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-0.0607 1.1400 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-2.2422 2.8945 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-3.9864 2.0470 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-4.2695 3.4127 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
0.4811 2.5130 3.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-0.5312 3.9086 3.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-1.8732 -1.0494 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-2.7849 -0.1263 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-4.5675 1.6084 -1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-3.1095 0.9938 -2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-5.8469 -4.2935 -2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
12 1 1 0
|
| 60 |
13 1 1 0
|
| 61 |
15 2 1 0
|
|
|
|
| 79 |
13 14 1 0
|
| 80 |
16 15 1 0
|
| 81 |
17 16 1 0
|
| 82 |
+
17 18 1 1
|
| 83 |
17 19 1 0
|
| 84 |
23 17 1 0
|
| 85 |
19 20 1 0
|
|
|
|
| 96 |
10 34 1 0
|
| 97 |
11 35 1 0
|
| 98 |
11 36 1 0
|
| 99 |
+
12 37 1 6
|
| 100 |
13 38 1 1
|
| 101 |
14 39 1 0
|
| 102 |
14 40 1 0
|
| 103 |
14 41 1 0
|
| 104 |
+
15 42 1 1
|
| 105 |
+
16 43 1 6
|
| 106 |
18 44 1 0
|
| 107 |
+
19 45 1 6
|
| 108 |
20 46 1 0
|
| 109 |
20 47 1 0
|
| 110 |
22 48 1 0
|
6uwp/6uwp_input_conf_4.sdf
CHANGED
|
@@ -2,60 +2,60 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
54 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
0.
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
1.
|
| 10 |
-
-1.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
|
| 14 |
-
|
| 15 |
-
|
| 16 |
-
|
| 17 |
-
|
| 18 |
-
|
| 19 |
-
|
| 20 |
-
|
| 21 |
-
-1.
|
| 22 |
-
-1.
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-2.
|
| 26 |
-
-
|
| 27 |
-
-2.
|
| 28 |
-
-3.
|
| 29 |
-
-3.
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
1.
|
| 35 |
-
0.
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
5.
|
| 46 |
-
|
| 47 |
-
0.
|
| 48 |
-
-1.
|
| 49 |
-
-1.
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-2.
|
| 55 |
-
-2.
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
|
| 59 |
12 1 1 0
|
| 60 |
13 1 1 0
|
| 61 |
15 2 1 0
|
|
@@ -79,7 +79,7 @@
|
|
| 79 |
13 14 1 0
|
| 80 |
16 15 1 0
|
| 81 |
17 16 1 0
|
| 82 |
-
17 18 1
|
| 83 |
17 19 1 0
|
| 84 |
23 17 1 0
|
| 85 |
19 20 1 0
|
|
@@ -104,7 +104,7 @@
|
|
| 104 |
15 42 1 1
|
| 105 |
16 43 1 6
|
| 106 |
18 44 1 0
|
| 107 |
-
19 45 1
|
| 108 |
20 46 1 0
|
| 109 |
20 47 1 0
|
| 110 |
22 48 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
54 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
7.0537 -0.1267 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.8197 -0.8258 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-6.7954 -1.1649 -1.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.6508 -2.3396 -0.8287 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
2.2748 1.1232 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.0569 1.8948 1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.6952 -1.0164 -1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-5.7225 -3.0654 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.0871 1.9255 -1.1191 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.4799 0.6194 0.1756 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.6960 0.9755 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
5.8557 0.3202 0.1586 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
6.1267 -1.1526 -0.0443 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
6.5804 -1.9974 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.1103 0.6354 0.5596 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.0180 -0.0752 -0.2279 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.4335 0.2878 -0.0770 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-1.7371 0.7028 1.3191 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.9115 1.3130 -1.1162 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.5250 2.7404 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.1227 3.3149 0.8062 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-2.3580 2.0659 3.0247 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 27 |
+
-2.3543 -0.9160 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.6247 -0.2521 -0.6486 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.4278 1.0529 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-5.7467 -0.3996 -1.6110 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-6.8380 -2.5231 -1.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
8.0371 0.0048 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
7.0401 -0.0013 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
1.5327 -1.5635 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
0.3644 -1.0981 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-7.6273 -0.6313 -2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-5.6526 -4.1321 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
3.5272 -0.0773 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
4.5959 0.6687 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
4.8045 2.0656 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
6.0519 0.7558 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
5.4959 -1.7096 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.2372 -1.4492 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
7.1246 -2.8712 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
5.7157 -2.3534 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.8183 1.3275 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
0.2462 -0.3262 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-1.7945 -0.0580 1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-1.4526 1.0709 -2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-1.9126 3.4174 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-0.4366 2.8477 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-2.6078 3.0041 3.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-2.3777 1.3222 3.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-2.4017 -1.6288 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-2.0080 -1.4380 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-4.0471 1.8024 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-3.6828 1.0545 -2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-7.6886 -3.1211 -2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
12 1 1 0
|
| 60 |
13 1 1 0
|
| 61 |
15 2 1 0
|
|
|
|
| 79 |
13 14 1 0
|
| 80 |
16 15 1 0
|
| 81 |
17 16 1 0
|
| 82 |
+
17 18 1 1
|
| 83 |
17 19 1 0
|
| 84 |
23 17 1 0
|
| 85 |
19 20 1 0
|
|
|
|
| 104 |
15 42 1 1
|
| 105 |
16 43 1 6
|
| 106 |
18 44 1 0
|
| 107 |
+
19 45 1 6
|
| 108 |
20 46 1 0
|
| 109 |
20 47 1 0
|
| 110 |
22 48 1 0
|
6uwp/6uwp_input_conf_5.sdf
CHANGED
|
@@ -2,60 +2,60 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
54 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
6.
|
| 6 |
-
0.
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
|
| 10 |
-
-1.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
1.
|
| 14 |
-
3.
|
| 15 |
-
4.
|
| 16 |
-
5.
|
| 17 |
-
|
| 18 |
-
|
| 19 |
-
0.
|
| 20 |
-
-0.
|
| 21 |
-
-1.
|
| 22 |
-
-1.
|
| 23 |
-
-2.
|
| 24 |
-
-
|
| 25 |
-
-2.
|
| 26 |
-
-1.
|
| 27 |
-
-2.
|
| 28 |
-
-3.
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
6.
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
3.
|
| 39 |
-
4.
|
| 40 |
-
|
| 41 |
-
5.
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
0.
|
| 47 |
-
-0.
|
| 48 |
-
-1.
|
| 49 |
-
-1.
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-1.
|
| 53 |
-
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
|
| 59 |
12 1 1 0
|
| 60 |
13 1 1 0
|
| 61 |
15 2 1 0
|
|
@@ -79,7 +79,7 @@
|
|
| 79 |
13 14 1 0
|
| 80 |
16 15 1 0
|
| 81 |
17 16 1 0
|
| 82 |
-
17 18 1
|
| 83 |
17 19 1 0
|
| 84 |
23 17 1 0
|
| 85 |
19 20 1 0
|
|
@@ -96,15 +96,15 @@
|
|
| 96 |
10 34 1 0
|
| 97 |
11 35 1 0
|
| 98 |
11 36 1 0
|
| 99 |
-
12 37 1
|
| 100 |
-
13 38 1
|
| 101 |
14 39 1 0
|
| 102 |
14 40 1 0
|
| 103 |
14 41 1 0
|
| 104 |
-
15 42 1
|
| 105 |
-
16 43 1
|
| 106 |
18 44 1 0
|
| 107 |
-
19 45 1
|
| 108 |
20 46 1 0
|
| 109 |
20 47 1 0
|
| 110 |
22 48 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
54 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.4690 -1.0766 -1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.5280 -0.3657 1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-5.3572 -3.0708 -0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.4019 -1.1310 -2.6071 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.8673 0.7321 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.8491 2.7977 2.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.2097 -1.1005 -1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-5.0947 -2.1706 -3.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.5210 1.1071 -1.6338 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.0982 0.2502 -0.1817 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.1053 0.0153 -1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
5.4242 -0.1941 -0.5222 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
5.7724 -1.5286 0.0959 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
6.5205 -1.5885 1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.8945 0.8057 0.5923 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.4282 0.0783 0.3870 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.7388 0.8187 0.5902 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-1.7138 1.5139 1.9053 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.0217 1.7386 -0.6196 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-2.9311 2.9127 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.1063 3.9631 0.9181 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-1.7835 3.2626 3.3663 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 27 |
+
-2.9389 -0.1822 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.5277 -0.0353 -0.7400 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-2.7239 0.7989 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-4.6683 -2.0499 -0.4488 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-5.6034 -3.1842 -2.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
6.2276 -1.5896 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
7.5050 -0.7594 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
0.3195 -0.1664 2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
1.0498 -1.3068 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-5.7182 -3.8183 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-5.2322 -2.1582 -4.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
3.2374 -0.1637 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
4.1487 0.8749 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
3.7948 -0.8600 -1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
5.7780 0.7121 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
5.0671 -2.3473 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
5.8232 -1.5280 2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
7.0656 -2.5345 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
7.2417 -0.7709 1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.8668 1.7886 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-0.4875 -0.5835 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-1.5978 0.9095 2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-1.0994 2.1192 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-3.1315 3.5086 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-3.8968 2.5922 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-1.8904 4.2645 3.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-1.6361 2.6890 4.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-3.6829 0.0870 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-2.5875 -1.2011 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-1.9832 0.2001 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-3.3317 1.3498 -2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-6.1591 -4.0096 -2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
12 1 1 0
|
| 60 |
13 1 1 0
|
| 61 |
15 2 1 0
|
|
|
|
| 79 |
13 14 1 0
|
| 80 |
16 15 1 0
|
| 81 |
17 16 1 0
|
| 82 |
+
17 18 1 1
|
| 83 |
17 19 1 0
|
| 84 |
23 17 1 0
|
| 85 |
19 20 1 0
|
|
|
|
| 96 |
10 34 1 0
|
| 97 |
11 35 1 0
|
| 98 |
11 36 1 0
|
| 99 |
+
12 37 1 1
|
| 100 |
+
13 38 1 6
|
| 101 |
14 39 1 0
|
| 102 |
14 40 1 0
|
| 103 |
14 41 1 0
|
| 104 |
+
15 42 1 1
|
| 105 |
+
16 43 1 6
|
| 106 |
18 44 1 0
|
| 107 |
+
19 45 1 6
|
| 108 |
20 46 1 0
|
| 109 |
20 47 1 0
|
| 110 |
22 48 1 0
|
6uwp/6uwp_input_conf_6.sdf
CHANGED
|
@@ -2,60 +2,60 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
54 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
|
| 10 |
-
-1.
|
| 11 |
-
-4.
|
| 12 |
-
-
|
| 13 |
-
|
| 14 |
-
2.
|
| 15 |
-
3.
|
| 16 |
-
4.
|
| 17 |
-
|
| 18 |
-
|
| 19 |
-
0.
|
| 20 |
-
-0.
|
| 21 |
-
-1.
|
| 22 |
-
-1.
|
| 23 |
-
-1.
|
| 24 |
-
-
|
| 25 |
-
-1.
|
| 26 |
-
-
|
| 27 |
-
-2.
|
| 28 |
-
-3.
|
| 29 |
-
-2.
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
1.
|
| 39 |
-
3.
|
| 40 |
-
4.
|
| 41 |
-
4.
|
| 42 |
-
|
| 43 |
-
6.
|
| 44 |
-
7.
|
| 45 |
-
7.
|
| 46 |
-
|
| 47 |
-
0.
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
|
| 52 |
-
-
|
| 53 |
-
|
| 54 |
-
-3.
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
|
| 59 |
12 1 1 0
|
| 60 |
13 1 1 0
|
| 61 |
15 2 1 0
|
|
@@ -79,7 +79,7 @@
|
|
| 79 |
13 14 1 0
|
| 80 |
16 15 1 0
|
| 81 |
17 16 1 0
|
| 82 |
-
17 18 1
|
| 83 |
17 19 1 0
|
| 84 |
23 17 1 0
|
| 85 |
19 20 1 0
|
|
@@ -101,10 +101,10 @@
|
|
| 101 |
14 39 1 0
|
| 102 |
14 40 1 0
|
| 103 |
14 41 1 0
|
| 104 |
-
15 42 1
|
| 105 |
-
16 43 1
|
| 106 |
18 44 1 0
|
| 107 |
-
19 45 1
|
| 108 |
20 46 1 0
|
| 109 |
20 47 1 0
|
| 110 |
22 48 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
54 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.2332 -0.8087 -1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.0580 -1.0988 -1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-5.2004 -3.0013 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.6781 -1.0643 -2.4676 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.5769 -0.4831 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.0678 2.9864 1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.2421 -0.9823 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-5.3984 -2.1514 -2.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.5512 0.4286 1.8438 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.6543 -1.2083 0.6209 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.9992 -0.9113 1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.6873 -0.1240 -0.0121 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
6.1789 -0.2524 -0.2102 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
7.0025 0.9513 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.2919 -0.8493 0.3957 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.2594 0.2834 -0.4814 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.4922 0.9983 0.0294 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-1.0004 1.7104 1.2358 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.0638 1.9352 -1.0501 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-2.9013 3.0665 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-1.8685 4.1429 0.5447 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-0.4789 3.4471 2.5951 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 27 |
+
-2.7018 0.0841 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.5297 0.1314 -0.8265 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-2.9626 0.9837 -1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-4.4754 -1.9315 -0.2827 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-5.6945 -3.1657 -1.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
5.1619 -1.8881 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.1453 -0.2930 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-0.9311 -1.7057 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
0.7509 -1.2493 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-5.3782 -3.7448 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-5.7425 -2.1767 -3.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
2.5436 -1.9078 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
3.9792 -0.3416 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
4.4991 -1.8679 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
4.2468 0.8604 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
6.7270 -0.9617 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
6.4660 1.6661 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
7.2853 1.4623 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
7.9188 0.6561 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-0.3562 -1.3599 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
0.4617 1.0181 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-0.4152 1.1570 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-1.2882 2.3534 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-3.7283 2.7010 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-3.3402 3.6683 -1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-0.5388 4.4410 2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
0.0619 2.8624 3.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-3.2705 0.4919 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-2.3940 -0.9286 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-3.7321 1.5225 -2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-2.3534 0.4004 -2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-6.2765 -4.0292 -2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
12 1 1 0
|
| 60 |
13 1 1 0
|
| 61 |
15 2 1 0
|
|
|
|
| 79 |
13 14 1 0
|
| 80 |
16 15 1 0
|
| 81 |
17 16 1 0
|
| 82 |
+
17 18 1 1
|
| 83 |
17 19 1 0
|
| 84 |
23 17 1 0
|
| 85 |
19 20 1 0
|
|
|
|
| 101 |
14 39 1 0
|
| 102 |
14 40 1 0
|
| 103 |
14 41 1 0
|
| 104 |
+
15 42 1 1
|
| 105 |
+
16 43 1 6
|
| 106 |
18 44 1 0
|
| 107 |
+
19 45 1 6
|
| 108 |
20 46 1 0
|
| 109 |
20 47 1 0
|
| 110 |
22 48 1 0
|
6uwp/6uwp_input_conf_7.sdf
CHANGED
|
@@ -2,60 +2,60 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
54 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
-0.
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
|
| 10 |
-
-
|
| 11 |
-
-4.
|
| 12 |
-
-
|
| 13 |
-
|
| 14 |
-
|
| 15 |
-
|
| 16 |
-
|
| 17 |
-
|
| 18 |
-
|
| 19 |
-
|
| 20 |
-
-0.
|
| 21 |
-
-1.
|
| 22 |
-
-0.
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
|
| 27 |
-
-2.
|
| 28 |
-
-3.
|
| 29 |
-
-3.
|
| 30 |
-
-
|
| 31 |
-
-6.
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
4.
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
7.
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
|
| 47 |
-
-0.
|
| 48 |
-
|
| 49 |
-
-1.
|
| 50 |
-
-
|
| 51 |
-
-3.
|
| 52 |
-
|
| 53 |
-
-2.
|
| 54 |
-
-2.
|
| 55 |
-
-
|
| 56 |
-
-3.
|
| 57 |
-
-
|
| 58 |
-
|
| 59 |
12 1 1 0
|
| 60 |
13 1 1 0
|
| 61 |
15 2 1 0
|
|
@@ -79,7 +79,7 @@
|
|
| 79 |
13 14 1 0
|
| 80 |
16 15 1 0
|
| 81 |
17 16 1 0
|
| 82 |
-
17 18 1
|
| 83 |
17 19 1 0
|
| 84 |
23 17 1 0
|
| 85 |
19 20 1 0
|
|
@@ -101,10 +101,10 @@
|
|
| 101 |
14 39 1 0
|
| 102 |
14 40 1 0
|
| 103 |
14 41 1 0
|
| 104 |
-
15 42 1
|
| 105 |
-
16 43 1
|
| 106 |
18 44 1 0
|
| 107 |
-
19 45 1
|
| 108 |
20 46 1 0
|
| 109 |
20 47 1 0
|
| 110 |
22 48 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
54 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.1500 -0.9654 1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.6523 -0.6703 1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-5.8391 -3.0092 -0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-5.7104 -0.4371 -1.7675 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
2.2483 0.9586 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.1497 2.2368 1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.7412 -0.9919 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-6.7535 -1.2178 -2.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.1360 1.5856 -1.1584 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.4034 0.4633 0.4131 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.6911 0.7046 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
5.5060 -0.5443 -0.1083 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
7.0054 -0.4654 0.0568 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
7.8907 -1.4082 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.0292 0.6932 0.6862 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.0601 -0.1229 0.0030 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.4955 0.3239 -0.0123 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-1.8684 0.9751 1.2718 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.8494 1.1835 -1.2349 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.4063 2.6265 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.0650 3.4835 0.3183 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-2.5308 2.6273 2.6823 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 27 |
+
-2.4553 -0.8789 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.6731 -0.2085 -0.6470 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.3655 0.9705 -1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-4.7765 -2.2653 -0.6009 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-6.8705 -2.5308 -1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
6.1746 -2.0243 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.0518 -0.3258 2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
1.3442 -1.4940 1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
0.1408 -0.7186 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-5.8338 -4.0358 -0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-7.5159 -0.7351 -2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
3.3957 0.0494 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
5.1551 1.5333 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
4.5737 1.0095 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
5.1090 -1.3237 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
7.4683 0.5095 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.4173 -2.3836 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
8.8222 -1.5658 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
8.1420 -0.9916 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.7357 1.5462 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
0.2058 -0.5923 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.0150 0.3357 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-1.3448 0.7624 -2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-0.3155 2.6833 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-1.7092 3.1831 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-2.7473 3.6117 2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-2.6474 2.0046 3.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-2.0796 -1.5480 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-2.5920 -1.4520 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-3.5535 0.8163 -2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-3.9724 1.8173 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-7.7145 -3.1422 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
12 1 1 0
|
| 60 |
13 1 1 0
|
| 61 |
15 2 1 0
|
|
|
|
| 79 |
13 14 1 0
|
| 80 |
16 15 1 0
|
| 81 |
17 16 1 0
|
| 82 |
+
17 18 1 1
|
| 83 |
17 19 1 0
|
| 84 |
23 17 1 0
|
| 85 |
19 20 1 0
|
|
|
|
| 101 |
14 39 1 0
|
| 102 |
14 40 1 0
|
| 103 |
14 41 1 0
|
| 104 |
+
15 42 1 1
|
| 105 |
+
16 43 1 6
|
| 106 |
18 44 1 0
|
| 107 |
+
19 45 1 6
|
| 108 |
20 46 1 0
|
| 109 |
20 47 1 0
|
| 110 |
22 48 1 0
|
6uwp/6uwp_input_conf_8.sdf
CHANGED
|
@@ -2,60 +2,60 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
54 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
4.
|
| 6 |
-
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
2.
|
| 10 |
-
-
|
| 11 |
-
-3.
|
| 12 |
-
-
|
| 13 |
-
|
| 14 |
-
2.
|
| 15 |
-
|
| 16 |
-
3.
|
| 17 |
-
|
| 18 |
-
|
| 19 |
-
0.
|
| 20 |
-
-0.
|
| 21 |
-
-1.
|
| 22 |
-
-
|
| 23 |
-
-1.
|
| 24 |
-
-2.
|
| 25 |
-
-1.
|
| 26 |
-
-2.
|
| 27 |
-
-2.
|
| 28 |
-
-2.
|
| 29 |
-
-1.
|
| 30 |
-
-
|
| 31 |
-
-4.
|
| 32 |
-
|
| 33 |
-
5.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
-
|
| 37 |
-
-3.
|
| 38 |
-
|
| 39 |
-
4.
|
| 40 |
-
4.
|
| 41 |
-
3.
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
2.
|
| 46 |
-
0.
|
| 47 |
-
-0.
|
| 48 |
-
-
|
| 49 |
-
-0.
|
| 50 |
-
-3.
|
| 51 |
-
-2.
|
| 52 |
-
-2.
|
| 53 |
-
-
|
| 54 |
-
-2.
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
|
| 59 |
12 1 1 0
|
| 60 |
13 1 1 0
|
| 61 |
15 2 1 0
|
|
@@ -79,7 +79,7 @@
|
|
| 79 |
13 14 1 0
|
| 80 |
16 15 1 0
|
| 81 |
17 16 1 0
|
| 82 |
-
17 18 1
|
| 83 |
17 19 1 0
|
| 84 |
23 17 1 0
|
| 85 |
19 20 1 0
|
|
@@ -96,7 +96,7 @@
|
|
| 96 |
10 34 1 0
|
| 97 |
11 35 1 0
|
| 98 |
11 36 1 0
|
| 99 |
-
12 37 1
|
| 100 |
13 38 1 1
|
| 101 |
14 39 1 0
|
| 102 |
14 40 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
54 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.8677 -1.2049 -1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.0409 -0.3937 2.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.6886 -2.7806 -3.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.1536 -2.0268 -0.6286 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
2.1629 0.7259 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.9078 3.3262 1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.4022 -1.2866 -1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-4.6811 -3.1659 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.5535 1.7120 0.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.8648 -0.4361 1.4743 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.1279 -0.6700 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.8726 -1.3397 -0.5048 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.5300 -0.5137 -1.7249 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.4831 -0.9974 -2.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.7957 0.7708 1.8694 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.3149 0.2136 0.9851 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.5443 1.0387 0.6282 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-1.8187 2.0175 1.7143 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.3725 1.6727 -0.7716 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-2.2505 2.8950 -0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-1.7565 4.1903 0.1522 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-2.1233 4.0573 2.6904 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 27 |
+
-2.7834 0.1080 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.8789 -0.1092 -0.9848 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-1.8135 0.5442 -1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.1462 -1.6339 -2.7292 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-4.4790 -3.5969 -2.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
5.0456 -2.0705 -2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.7492 -0.5842 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
0.3789 -1.3944 2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-0.7295 -0.2238 3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-3.4624 -3.0273 -4.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-5.2930 -3.7383 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
2.4360 -1.2221 1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
4.6686 0.2752 0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
4.7172 -1.3334 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
3.4136 -2.3150 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
3.5153 0.5694 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.5655 -2.0727 -2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
1.4877 -0.8084 -2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
2.5549 -0.4676 -3.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.6280 1.7037 2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-0.0128 -0.4189 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-1.9259 1.6191 2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-0.3267 1.9330 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-3.3128 2.6766 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-2.1313 3.2709 -2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-2.2410 3.6797 3.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-2.1741 5.0643 2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-2.6492 -0.8187 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-3.6980 0.6044 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-2.1580 0.9302 -2.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-0.9784 -0.1455 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-4.9084 -4.5135 -2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
12 1 1 0
|
| 60 |
13 1 1 0
|
| 61 |
15 2 1 0
|
|
|
|
| 79 |
13 14 1 0
|
| 80 |
16 15 1 0
|
| 81 |
17 16 1 0
|
| 82 |
+
17 18 1 1
|
| 83 |
17 19 1 0
|
| 84 |
23 17 1 0
|
| 85 |
19 20 1 0
|
|
|
|
| 96 |
10 34 1 0
|
| 97 |
11 35 1 0
|
| 98 |
11 36 1 0
|
| 99 |
+
12 37 1 1
|
| 100 |
13 38 1 1
|
| 101 |
14 39 1 0
|
| 102 |
14 40 1 0
|
6uwp/6uwp_input_conf_9.sdf
CHANGED
|
@@ -2,60 +2,60 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
54 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
0.
|
| 7 |
-
-
|
| 8 |
-
-5.
|
| 9 |
-
|
| 10 |
-
-
|
| 11 |
-
-4.
|
| 12 |
-
-6.
|
| 13 |
-
1.
|
| 14 |
-
3.
|
| 15 |
-
4.
|
| 16 |
-
|
| 17 |
-
|
| 18 |
-
5.
|
| 19 |
-
0.
|
| 20 |
-
0.
|
| 21 |
-
-1.
|
| 22 |
-
-1.
|
| 23 |
-
-
|
| 24 |
-
-2.
|
| 25 |
-
-
|
| 26 |
-
-2.
|
| 27 |
-
-
|
| 28 |
-
-3.
|
| 29 |
-
-3.
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
0.
|
| 35 |
-
1.
|
| 36 |
-
-
|
| 37 |
-
-7.
|
| 38 |
-
3.
|
| 39 |
-
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
4.
|
| 45 |
-
5.
|
| 46 |
-
0.
|
| 47 |
-
0.
|
| 48 |
-
-
|
| 49 |
-
-1.
|
| 50 |
-
-3.
|
| 51 |
-
-1.
|
| 52 |
-
-2.
|
| 53 |
-
-
|
| 54 |
-
-1.
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
|
| 59 |
12 1 1 0
|
| 60 |
13 1 1 0
|
| 61 |
15 2 1 0
|
|
@@ -79,7 +79,7 @@
|
|
| 79 |
13 14 1 0
|
| 80 |
16 15 1 0
|
| 81 |
17 16 1 0
|
| 82 |
-
17 18 1
|
| 83 |
17 19 1 0
|
| 84 |
23 17 1 0
|
| 85 |
19 20 1 0
|
|
@@ -101,10 +101,10 @@
|
|
| 101 |
14 39 1 0
|
| 102 |
14 40 1 0
|
| 103 |
14 41 1 0
|
| 104 |
-
15 42 1
|
| 105 |
-
16 43 1
|
| 106 |
18 44 1 0
|
| 107 |
-
19 45 1
|
| 108 |
20 46 1 0
|
| 109 |
20 47 1 0
|
| 110 |
22 48 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
54 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.2336 0.6210 1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.8830 -1.0366 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-5.6198 -2.7565 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-5.5875 -0.1798 -1.4833 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
2.0565 -0.9001 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.3880 2.2111 1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.5079 -0.7609 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-6.6958 -0.9341 -1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.8770 -0.1670 1.6965 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.2139 -1.5275 0.3799 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.4595 -1.2900 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
5.2549 -0.2818 0.3051 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
4.9614 1.1938 0.4474 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
5.0029 2.0814 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.9066 -1.1599 -0.1599 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.3365 0.0908 -0.8241 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.0934 0.4603 -0.5413 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-1.0765 1.0164 0.8346 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.6717 1.4294 -1.5895 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.3139 2.8863 -1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-1.8699 3.5033 0.2477 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-1.3237 2.4556 2.5309 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 27 |
+
-2.1138 -0.7025 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.3711 0.0004 -0.7619 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.1927 1.1511 -1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-4.4884 -2.0402 -0.5324 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-6.7695 -2.2473 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
7.1723 0.8432 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.3184 0.5524 2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
0.2031 -1.6733 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
1.8235 -0.8704 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-5.5695 -3.7866 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-7.5496 -0.4292 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
3.2451 -2.0727 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
4.2615 -0.9599 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
5.0003 -2.2408 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
5.5567 -0.6592 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
4.1954 1.5030 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
5.7839 1.7841 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
4.0413 2.0518 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
5.1942 3.1150 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.2264 -1.8972 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
0.9628 0.9827 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-0.7580 0.3902 1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-1.2734 1.1534 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-0.2292 3.0244 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-1.7605 3.5133 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-1.2839 2.6748 3.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-1.6311 3.4372 2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-1.9239 -1.3780 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-2.1018 -1.2763 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-3.4798 0.9309 -2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-3.7990 1.9947 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-7.6681 -2.8366 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
12 1 1 0
|
| 60 |
13 1 1 0
|
| 61 |
15 2 1 0
|
|
|
|
| 79 |
13 14 1 0
|
| 80 |
16 15 1 0
|
| 81 |
17 16 1 0
|
| 82 |
+
17 18 1 1
|
| 83 |
17 19 1 0
|
| 84 |
23 17 1 0
|
| 85 |
19 20 1 0
|
|
|
|
| 101 |
14 39 1 0
|
| 102 |
14 40 1 0
|
| 103 |
14 41 1 0
|
| 104 |
+
15 42 1 6
|
| 105 |
+
16 43 1 1
|
| 106 |
18 44 1 0
|
| 107 |
+
19 45 1 6
|
| 108 |
20 46 1 0
|
| 109 |
20 47 1 0
|
| 110 |
22 48 1 0
|
6uwv/6uwv_input_conf_0.sdf
CHANGED
|
@@ -2,66 +2,66 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
60 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
3.
|
| 6 |
-
0.
|
| 7 |
-
-
|
| 8 |
-
-3.
|
| 9 |
-
-
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-2.
|
| 13 |
-
-1.
|
| 14 |
-
-1.
|
| 15 |
-
-0.
|
| 16 |
-
-1.
|
| 17 |
-
1.
|
| 18 |
-
|
| 19 |
-
3.
|
| 20 |
-
-1.
|
| 21 |
-
1.
|
| 22 |
-
|
| 23 |
-
|
| 24 |
-
|
| 25 |
-
2.
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-2.
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
2.
|
| 32 |
-
-3.
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
-0.
|
| 36 |
-
0.
|
| 37 |
-
-
|
| 38 |
-
-5.
|
| 39 |
-
-
|
| 40 |
-
-2.
|
| 41 |
-
-3.
|
| 42 |
-
-0.
|
| 43 |
-
-1.
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
|
| 47 |
-
-0.
|
| 48 |
-
1.
|
| 49 |
-
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
|
| 53 |
-
1.
|
| 54 |
-
|
| 55 |
-
3.
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
3.
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
-2.
|
| 63 |
-
-
|
| 64 |
-
|
| 65 |
14 1 1 0
|
| 66 |
15 1 1 0
|
| 67 |
11 2 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
60 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.9139 -0.9010 3.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.3599 0.0136 -2.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-6.3646 1.3721 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.2677 -0.3048 -2.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.8933 0.2314 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-5.2933 2.0027 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-6.1101 0.1111 1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.6255 -1.6837 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-1.5337 0.4398 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-1.7640 -2.5095 -1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.1238 0.3985 -1.4233 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-1.5082 -1.6161 -0.4812 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.1522 -0.4159 -1.5863 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
4.1692 0.4949 2.8066 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 19 |
+
3.7878 -0.5996 1.8385 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.3821 -0.1245 -0.7892 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 21 |
+
5.5515 1.0525 2.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.8021 1.5243 -1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
3.6408 -0.7780 -1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
2.4474 -0.5809 1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.4880 0.1791 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-4.9003 -0.4752 1.7470 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-4.0679 1.4462 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.5364 0.3652 -1.5749 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-2.6291 -0.3519 1.2137 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-4.2866 0.2755 -3.0081 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 31 |
+
2.3940 0.4910 0.2395 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-3.0104 -1.9426 -2.8547 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
3.0157 -1.0659 3.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
4.7609 -1.4952 3.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-0.1418 -0.7590 -3.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
0.7419 0.8035 -3.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-7.3367 1.8369 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-5.3890 3.0123 0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-6.8856 -0.4824 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.3871 -2.4460 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.5874 -1.9541 0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.6259 0.2417 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-1.6852 1.5251 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-2.0546 -3.5102 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-0.8358 -2.6451 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-0.0103 1.4546 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-0.5899 -1.9712 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
1.1281 -1.4776 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
3.4338 1.2594 3.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
4.5591 -0.9929 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
5.6362 1.8296 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
6.3039 0.2850 2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
5.7840 1.5027 3.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
2.8934 1.4267 -2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
3.7448 1.9348 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
2.0389 2.2793 -1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
3.5043 -1.7701 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
4.5974 -0.3909 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
3.7194 -0.9222 -2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
2.2113 -1.5505 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
1.6677 -0.3832 1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-2.8731 1.2839 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
-4.5444 1.2343 -2.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
-4.8332 -0.2763 -3.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
14 1 1 0
|
| 66 |
15 1 1 0
|
| 67 |
11 2 1 0
|
6uwv/6uwv_input_conf_1.sdf
CHANGED
|
@@ -2,66 +2,66 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
60 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
0.
|
| 7 |
-
-
|
| 8 |
-
-1.
|
| 9 |
-
-4.
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-2.
|
| 14 |
-
-
|
| 15 |
-
-0.
|
| 16 |
-
-
|
| 17 |
-
0.
|
| 18 |
-
|
| 19 |
-
4.
|
| 20 |
-
-1.
|
| 21 |
-
|
| 22 |
-
2.
|
| 23 |
-
|
| 24 |
-
3.
|
| 25 |
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-1.
|
| 29 |
-
-3.
|
| 30 |
-
-
|
| 31 |
-
|
| 32 |
-
-1.
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
0.
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-2.
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
|
| 49 |
-
6.
|
| 50 |
-
4.
|
| 51 |
-
7.
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
1.
|
| 55 |
-
|
| 56 |
-
3.
|
| 57 |
-
1.
|
| 58 |
-
2.
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
4.
|
| 62 |
-
-1.
|
| 63 |
-
-
|
| 64 |
-
|
| 65 |
14 1 1 0
|
| 66 |
15 1 1 0
|
| 67 |
11 2 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
60 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.7125 -1.3205 -1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.0574 0.7458 1.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-7.2066 2.3760 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.5104 -2.2603 -1.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-4.9653 0.8381 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-5.9514 2.8825 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-7.2492 1.0363 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.8776 -1.1829 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.5490 0.7203 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-1.9564 -2.8723 1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.2176 -0.1912 0.8347 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.4063 -1.4271 1.1736 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.4847 1.1364 0.5873 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
5.9394 -1.1336 -0.2898 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.8142 -0.1253 -0.2243 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.5840 -0.4866 0.2834 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 21 |
+
7.2408 -0.7642 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.0327 1.2113 -1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.5589 2.4897 0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.9591 -0.0285 0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.9640 1.1939 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-6.1530 0.2557 0.1771 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-4.8275 2.1405 -0.3383 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-1.3719 -1.0287 -1.0852 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.8325 0.0564 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-1.3014 -2.5478 -2.7688 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 31 |
+
2.5715 -0.0112 0.6695 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-1.9653 -3.5890 -0.5259 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
4.7920 -1.1464 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
4.0309 -2.1202 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-0.7488 1.3045 2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
0.8295 0.4597 2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-8.0967 2.9871 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-5.8040 3.9324 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-8.1925 0.5313 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-4.4862 -1.0964 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-4.2951 -1.9861 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-2.5444 1.3386 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-2.3030 1.3460 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-2.6005 -3.4862 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-0.9404 -2.9632 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.3975 -1.0884 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-2.3058 -1.0933 2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-0.0676 1.9614 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
6.0804 -1.8133 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
4.9977 0.8470 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
7.1084 -0.1089 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
7.8741 -0.2451 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
7.7677 -1.6643 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
1.4278 2.0223 -1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
1.6663 0.2653 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
3.0554 1.3429 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
1.9791 3.3657 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
2.5665 2.4681 1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
3.5908 2.6439 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
4.2448 0.8188 1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
4.1053 -0.9205 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-1.1209 -0.3328 -1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
-1.4276 -3.5123 -3.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
-1.0389 -1.8638 -3.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
14 1 1 0
|
| 66 |
15 1 1 0
|
| 67 |
11 2 1 0
|
6uwv/6uwv_input_conf_2.sdf
CHANGED
|
@@ -2,66 +2,66 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
60 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
0.
|
| 7 |
-
-
|
| 8 |
-
-2.
|
| 9 |
-
-
|
| 10 |
-
-
|
| 11 |
-
-5.
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-2.
|
| 15 |
-
-0.
|
| 16 |
-
-
|
| 17 |
-
|
| 18 |
-
|
| 19 |
-
4.
|
| 20 |
-
-1.
|
| 21 |
-
|
| 22 |
-
|
| 23 |
-
|
| 24 |
-
|
| 25 |
-
|
| 26 |
-
-4.
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-
|
| 30 |
-
-2.
|
| 31 |
-
|
| 32 |
-
-2.
|
| 33 |
-
6.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-6.
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
0.
|
| 49 |
-
|
| 50 |
-
4.
|
| 51 |
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
|
| 55 |
-
0.
|
| 56 |
-
0.
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
1.
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
-
|
| 63 |
-
-2.
|
| 64 |
-
|
| 65 |
14 1 1 0
|
| 66 |
15 1 1 0
|
| 67 |
11 2 1 0
|
|
@@ -107,11 +107,11 @@
|
|
| 107 |
9 39 1 0
|
| 108 |
10 40 1 0
|
| 109 |
10 41 1 0
|
| 110 |
-
11 42 1
|
| 111 |
-
12 43 1
|
| 112 |
-
13 44 1
|
| 113 |
-
14 45 1
|
| 114 |
-
15 46 1
|
| 115 |
17 47 1 0
|
| 116 |
17 48 1 0
|
| 117 |
17 49 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
60 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.2693 1.3816 0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.7447 0.6652 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-6.8561 2.5551 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.4320 -1.8477 -2.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-4.7799 0.9385 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-6.6087 1.3646 1.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-5.9811 2.8711 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.3495 -0.9335 1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.5645 0.7370 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.2640 -2.9209 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.1623 -0.0347 -0.2686 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.0662 -1.5213 0.4436 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.0382 -0.7746 -0.8517 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
5.1824 1.1072 1.8242 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.8915 0.9776 0.3449 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.5839 -0.4611 -0.5903 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.5730 2.2232 2.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.2542 -0.6118 1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.5650 -2.6042 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
4.6743 -0.3626 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.3305 -1.0846 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-4.9433 2.0888 -0.1543 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-5.5882 0.5482 1.5201 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-1.6724 -0.9036 -2.0153 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.7531 0.0978 0.1342 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-2.5105 -2.0268 -3.8159 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 31 |
+
3.3571 -0.4310 -0.8300 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-3.3542 -2.9234 -1.5588 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.5815 2.4104 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
7.0804 0.6629 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
1.4223 1.4253 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
0.4364 0.8730 -2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-7.6830 3.1946 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-7.2451 1.0155 2.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-6.0946 3.7873 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-4.1281 -1.6889 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.0907 -0.4892 2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-2.7597 1.2376 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-2.1608 1.4702 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-1.2916 -3.3324 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-2.6700 -3.6003 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-0.1033 0.3500 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-1.3315 -1.6219 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
0.8657 -1.5118 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
5.2999 0.2052 2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
4.3487 1.7555 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
5.1870 2.4563 3.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
3.5807 1.9247 2.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
4.4611 3.1349 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
1.3906 -1.0463 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
3.1445 -0.9014 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
2.1782 0.4780 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
2.7135 -2.9609 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
3.4707 -2.8791 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
1.7168 -3.1484 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
5.3559 -0.4462 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
4.9062 -1.1992 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-1.1307 -0.3653 -2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
-2.0384 -1.4545 -4.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
-3.1302 -2.7597 -4.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
14 1 1 0
|
| 66 |
15 1 1 0
|
| 67 |
11 2 1 0
|
|
|
|
| 107 |
9 39 1 0
|
| 108 |
10 40 1 0
|
| 109 |
10 41 1 0
|
| 110 |
+
11 42 1 1
|
| 111 |
+
12 43 1 1
|
| 112 |
+
13 44 1 6
|
| 113 |
+
14 45 1 1
|
| 114 |
+
15 46 1 6
|
| 115 |
17 47 1 0
|
| 116 |
17 48 1 0
|
| 117 |
17 49 1 0
|
6uwv/6uwv_input_conf_3.sdf
CHANGED
|
@@ -2,66 +2,66 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
60 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
6.
|
| 6 |
-
0.
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-3.
|
| 13 |
-
-
|
| 14 |
-
-3.
|
| 15 |
-
-0.
|
| 16 |
-
-2.
|
| 17 |
-
0.
|
| 18 |
-
|
| 19 |
-
4.
|
| 20 |
-
-1.
|
| 21 |
-
|
| 22 |
-
|
| 23 |
-
|
| 24 |
-
|
| 25 |
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-1.
|
| 29 |
-
-3.
|
| 30 |
-
-1.
|
| 31 |
-
2.
|
| 32 |
-
-
|
| 33 |
-
6.
|
| 34 |
-
6.
|
| 35 |
-
|
| 36 |
-
0.
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-4.
|
| 41 |
-
-2.
|
| 42 |
-
-3.
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-0.
|
| 47 |
-
-
|
| 48 |
-
0.
|
| 49 |
-
|
| 50 |
-
4.
|
| 51 |
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
1.
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
4.
|
| 62 |
-
-
|
| 63 |
-
-
|
| 64 |
-
|
| 65 |
14 1 1 0
|
| 66 |
15 1 1 0
|
| 67 |
11 2 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
60 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.0734 -0.3127 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.3991 0.4446 -1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-6.5693 3.3008 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.4648 -3.0959 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-4.8508 1.1936 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-5.9979 2.8835 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-6.2105 2.5780 1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.4115 -0.3887 1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.0862 0.0276 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-3.1342 -2.7641 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.6987 0.1018 -0.1664 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.4167 -1.4412 0.8149 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.7033 -0.4685 0.0253 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
6.0897 0.6312 -0.0957 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.7948 0.3516 -0.8209 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.8782 -0.8066 -0.4878 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.7364 1.9696 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
1.9563 -1.1879 2.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1.1252 1.1436 1.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.7147 -0.4343 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.6689 -0.0235 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-5.3614 1.5322 1.3655 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-5.1423 1.8451 -0.9638 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-1.4775 -1.7866 -1.5319 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.9996 0.1142 0.1050 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-1.0620 -3.8252 -2.4635 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 31 |
+
2.8640 0.4898 0.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-1.9540 -3.9580 -0.0585 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.5192 0.0218 -2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.2173 -1.3686 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
0.8041 1.4542 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
0.4366 0.0132 -2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-7.2532 4.1359 0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-6.2166 3.3842 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-6.6056 2.8211 2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-4.1584 -0.8243 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.8771 0.4055 1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-3.5846 -0.4875 -1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-2.7453 1.0084 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-3.9752 -2.6735 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-3.5275 -3.1497 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-1.0166 0.9285 0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-1.6247 -1.5814 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
0.8733 -1.5096 -0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
6.2342 0.2038 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
4.3848 1.1279 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
6.5818 2.4220 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
6.3254 2.6486 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
7.8135 1.8824 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
1.0527 -1.4833 2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
2.3141 -2.0764 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
2.7317 -0.9166 2.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
0.1963 0.8799 2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
0.9395 2.0282 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
1.8585 1.4521 2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
3.1570 -0.9920 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
4.1432 -1.1398 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-1.1873 -1.3776 -2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
-0.7352 -3.4435 -3.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
-1.0693 -4.8328 -2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
14 1 1 0
|
| 66 |
15 1 1 0
|
| 67 |
11 2 1 0
|
6uwv/6uwv_input_conf_4.sdf
CHANGED
|
@@ -2,66 +2,66 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
60 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
4.
|
| 6 |
-
-0.
|
| 7 |
-
-
|
| 8 |
-
-1.
|
| 9 |
-
-
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-0.
|
| 16 |
-
-
|
| 17 |
-
0.
|
| 18 |
-
|
| 19 |
-
|
| 20 |
-
-1.
|
| 21 |
-
|
| 22 |
-
1.
|
| 23 |
-
|
| 24 |
-
|
| 25 |
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-1.
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
2.
|
| 32 |
-
-
|
| 33 |
-
5.
|
| 34 |
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-3.
|
| 43 |
-
-3.
|
| 44 |
-
-
|
| 45 |
-
|
| 46 |
-
-0.
|
| 47 |
-
|
| 48 |
-
0.
|
| 49 |
-
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
5.
|
| 53 |
-
|
| 54 |
-
|
| 55 |
-
2.
|
| 56 |
-
|
| 57 |
-
3.
|
| 58 |
-
1.
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
-1.
|
| 63 |
-
-
|
| 64 |
-
|
| 65 |
14 1 1 0
|
| 66 |
15 1 1 0
|
| 67 |
11 2 1 0
|
|
@@ -107,11 +107,11 @@
|
|
| 107 |
9 39 1 0
|
| 108 |
10 40 1 0
|
| 109 |
10 41 1 0
|
| 110 |
-
11 42 1
|
| 111 |
-
12 43 1
|
| 112 |
-
13 44 1
|
| 113 |
14 45 1 1
|
| 114 |
-
15 46 1
|
| 115 |
17 47 1 0
|
| 116 |
17 48 1 0
|
| 117 |
17 49 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
60 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.4767 -2.4275 1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.1810 2.0080 -1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-7.0385 1.6945 1.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.9694 -1.9526 -2.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-4.7671 0.5430 0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-6.6329 1.8383 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-6.2207 0.9248 2.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.6140 -0.4998 1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.0467 0.4848 -0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-1.9105 -2.4973 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.5750 1.0307 -0.7168 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-1.5513 -1.0634 0.2837 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.8162 0.9740 -1.3364 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
4.4874 -1.0732 1.9505 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 19 |
+
3.9939 -1.2180 0.5237 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.5908 -0.0849 -0.9175 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 21 |
+
5.7811 -0.3727 2.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
1.9882 2.6120 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
3.2985 1.3061 -1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
2.5410 -1.0395 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.0529 1.2674 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-5.0890 0.3460 2.0949 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-5.5120 1.2791 -0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-1.3528 -0.7232 -2.2445 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.6323 -0.0517 0.3166 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-0.7542 -2.3504 -3.7251 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 31 |
+
2.1215 0.2790 0.5415 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-0.7093 -3.1196 -1.2717 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.4365 -2.8631 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
3.7514 -3.1508 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-0.5973 1.9045 -2.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-0.0476 3.0459 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-7.9389 2.1527 2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-7.2125 2.4258 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-6.4497 0.7421 3.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.2071 0.3412 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.9776 -1.2569 1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-3.6142 0.1380 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-3.0319 1.5821 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-1.8819 -3.1359 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-2.9133 -2.5771 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-0.6751 1.4611 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-0.5762 -1.0563 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
1.0247 0.1767 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
3.7555 -0.8776 2.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
4.6409 -0.8603 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
6.2597 -0.7785 3.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
5.6070 0.6981 2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
6.4815 -0.4770 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
1.9646 3.4689 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
2.8604 2.7282 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
1.1160 2.6758 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
3.2336 2.1211 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
4.2103 1.4421 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
3.4225 0.3811 -1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
2.3382 -1.2857 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
1.9400 -1.7241 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-1.4938 -0.1181 -3.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
-0.4557 -3.3135 -3.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
-0.8681 -1.7603 -4.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
14 1 1 0
|
| 66 |
15 1 1 0
|
| 67 |
11 2 1 0
|
|
|
|
| 107 |
9 39 1 0
|
| 108 |
10 40 1 0
|
| 109 |
10 41 1 0
|
| 110 |
+
11 42 1 1
|
| 111 |
+
12 43 1 1
|
| 112 |
+
13 44 1 6
|
| 113 |
14 45 1 1
|
| 114 |
+
15 46 1 6
|
| 115 |
17 47 1 0
|
| 116 |
17 48 1 0
|
| 117 |
17 49 1 0
|
6uwv/6uwv_input_conf_5.sdf
CHANGED
|
@@ -2,66 +2,66 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
60 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-4.
|
| 10 |
-
-6.
|
| 11 |
-
-
|
| 12 |
-
-3.
|
| 13 |
-
-2.
|
| 14 |
-
-1.
|
| 15 |
-
-0.
|
| 16 |
-
-
|
| 17 |
-
0.
|
| 18 |
-
|
| 19 |
-
|
| 20 |
-
-1.
|
| 21 |
-
|
| 22 |
-
2.
|
| 23 |
-
2.
|
| 24 |
-
|
| 25 |
-
2.
|
| 26 |
-
-
|
| 27 |
-
-5.
|
| 28 |
-
-
|
| 29 |
-
-3.
|
| 30 |
-
-
|
| 31 |
-
|
| 32 |
-
-1.
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-3.
|
| 42 |
-
-2.
|
| 43 |
-
-
|
| 44 |
-
|
| 45 |
-
-
|
| 46 |
-
0.
|
| 47 |
-
-
|
| 48 |
-
0.
|
| 49 |
-
5.
|
| 50 |
-
|
| 51 |
-
5.
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
|
| 55 |
-
2.
|
| 56 |
-
|
| 57 |
-
3.
|
| 58 |
-
2.
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
-
|
| 63 |
-
-
|
| 64 |
-
0.
|
| 65 |
14 1 1 0
|
| 66 |
15 1 1 0
|
| 67 |
11 2 1 0
|
|
@@ -110,8 +110,8 @@
|
|
| 110 |
11 42 1 1
|
| 111 |
12 43 1 1
|
| 112 |
13 44 1 6
|
| 113 |
-
14 45 1
|
| 114 |
-
15 46 1
|
| 115 |
17 47 1 0
|
| 116 |
17 48 1 0
|
| 117 |
17 49 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
60 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.3619 -2.5003 -1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.1170 1.9591 2.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-6.7757 1.4751 -1.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.6400 -2.3012 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-4.5390 0.4781 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-6.7982 0.3528 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-5.5430 2.0571 -1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.5477 -0.9322 1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.2600 0.8378 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-1.6386 -2.1517 2.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.0910 0.5753 1.6330 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.1871 -0.8315 1.9217 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.6371 1.7224 0.9533 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
4.1914 -1.3777 -2.0905 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 19 |
+
2.8742 -1.0744 -1.4174 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.2549 -0.0958 0.9474 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.3358 -1.2154 -3.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.9288 1.4180 2.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.5415 3.2134 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
2.8515 -0.3797 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.1487 1.7760 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-4.4216 1.5806 -1.2799 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-5.7034 -0.1589 -0.3277 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-0.6647 -0.9926 -0.0825 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.3996 -0.0468 0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-0.1195 -2.9222 -1.1487 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 31 |
+
2.4867 0.9731 -0.3212 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-1.2463 -3.3243 1.1158 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
3.7463 -2.9952 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.8757 -3.1707 -2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-1.0128 2.5693 2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
0.4368 2.1184 3.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-7.6635 1.8695 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-7.7224 -0.1878 -0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-5.4116 2.9491 -2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-4.3412 -0.6022 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.7866 -1.9477 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-2.5374 1.6992 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-1.8627 1.1917 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-2.3623 -2.6265 3.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-0.7281 -1.9842 3.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.5063 -0.1550 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-2.3451 -0.1887 2.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
0.1851 2.1495 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
5.1098 -1.1169 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
2.0530 -0.7641 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
5.1342 -1.8650 -3.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
4.5977 -0.1794 -3.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
3.4143 -1.4659 -4.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
4.0083 1.4253 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
2.7280 2.1273 2.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
2.6836 0.4184 2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
2.0531 3.5161 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
2.2629 3.9354 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
3.6205 3.2895 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
3.8323 -0.4287 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
2.1127 -0.8717 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-0.2732 -0.5029 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
-0.1280 -3.9364 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
0.2642 -2.4456 -1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
14 1 1 0
|
| 66 |
15 1 1 0
|
| 67 |
11 2 1 0
|
|
|
|
| 110 |
11 42 1 1
|
| 111 |
12 43 1 1
|
| 112 |
13 44 1 6
|
| 113 |
+
14 45 1 1
|
| 114 |
+
15 46 1 6
|
| 115 |
17 47 1 0
|
| 116 |
17 48 1 0
|
| 117 |
17 49 1 0
|
6uwv/6uwv_input_conf_6.sdf
CHANGED
|
@@ -2,66 +2,66 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
60 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
0.
|
| 7 |
-
-5.
|
| 8 |
-
-
|
| 9 |
-
-
|
| 10 |
-
-5.
|
| 11 |
-
-
|
| 12 |
-
-3.
|
| 13 |
-
-
|
| 14 |
-
-2.
|
| 15 |
-
|
| 16 |
-
-2.
|
| 17 |
-
|
| 18 |
-
|
| 19 |
-
|
| 20 |
-
-1.
|
| 21 |
-
|
| 22 |
-
|
| 23 |
-
|
| 24 |
-
3.
|
| 25 |
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-3.
|
| 30 |
-
-
|
| 31 |
-
2.
|
| 32 |
-
-2.
|
| 33 |
-
5.
|
| 34 |
-
|
| 35 |
-
-
|
| 36 |
-
|
| 37 |
-
-6.
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-3.
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
0.
|
| 47 |
-
-
|
| 48 |
-
|
| 49 |
-
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
3.
|
| 61 |
-
|
| 62 |
-
-
|
| 63 |
-
-
|
| 64 |
-
|
| 65 |
14 1 1 0
|
| 66 |
15 1 1 0
|
| 67 |
11 2 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
60 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.4961 -0.5898 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.6651 -1.3121 -0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-5.5143 3.3232 1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.1759 -2.9779 -2.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-4.2823 1.1235 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-5.2202 3.1965 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-5.1413 2.2609 2.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.0300 -0.9372 0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.0385 0.0784 -1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-3.4566 -2.9632 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.5583 -0.4240 -1.0297 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.4046 -1.9425 -0.0366 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.3020 -0.5048 0.2297 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
6.0972 0.6252 1.0341 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.6620 0.6546 0.5644 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.9427 -1.0421 -1.2000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 21 |
+
7.1353 1.4283 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
0.6144 1.2016 2.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1.4541 1.7143 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.5412 0.6698 1.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.2353 0.6023 0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-4.5278 1.1640 1.8968 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-4.6087 2.1187 -0.2608 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-1.9012 -1.7247 -2.5245 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.6890 0.0001 0.0574 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-2.0364 -3.4396 -4.0179 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 31 |
+
2.4550 -0.0819 1.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.7202 -4.1074 -1.6349 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.8074 -0.8445 -0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
5.2823 -1.4531 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
1.5439 -1.0160 -1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
0.5615 -2.3884 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-6.0070 4.1946 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-5.4770 3.9788 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-5.3313 2.2532 3.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.2521 -0.4358 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.7312 -1.4206 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-2.5895 1.0608 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-3.7734 -0.1222 -2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.3366 -2.4980 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-3.8023 -3.5364 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-0.4576 0.4539 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-1.5830 -2.4795 0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-0.0133 -1.1104 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
6.2958 0.5660 2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
4.4242 1.2332 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
8.1249 0.9836 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
6.9512 1.4875 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
7.1548 2.4463 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-0.4043 1.5606 1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
1.1984 2.0437 2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
0.5709 0.4545 2.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
1.9269 1.3257 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
2.1162 2.5001 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.5111 2.1967 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
3.2756 1.7015 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
3.8443 0.1800 2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-1.5788 -1.1481 -3.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
-2.2560 -4.4184 -4.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
-1.7177 -2.8846 -4.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
14 1 1 0
|
| 66 |
15 1 1 0
|
| 67 |
11 2 1 0
|
6uwv/6uwv_input_conf_7.sdf
CHANGED
|
@@ -2,66 +2,66 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
60 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
0.
|
| 7 |
-
-6.
|
| 8 |
-
-2.
|
| 9 |
-
-4.
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-2.
|
| 14 |
-
-
|
| 15 |
-
-0.
|
| 16 |
-
-
|
| 17 |
-
0.
|
| 18 |
-
5.
|
| 19 |
-
4.
|
| 20 |
-
-1.
|
| 21 |
-
|
| 22 |
-
2.
|
| 23 |
-
2.
|
| 24 |
-
4.
|
| 25 |
-
2.
|
| 26 |
-
-
|
| 27 |
-
-4.
|
| 28 |
-
-
|
| 29 |
-
-
|
| 30 |
-
-2.
|
| 31 |
-
2.
|
| 32 |
-
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
0.
|
| 36 |
-
-0.
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-1.
|
| 43 |
-
-2.
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
|
| 47 |
-
-
|
| 48 |
-
0.
|
| 49 |
-
|
| 50 |
-
4.
|
| 51 |
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
2.
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
4.
|
| 61 |
-
4.
|
| 62 |
-
-
|
| 63 |
-
-2.
|
| 64 |
-
|
| 65 |
14 1 1 0
|
| 66 |
15 1 1 0
|
| 67 |
11 2 1 0
|
|
@@ -107,10 +107,10 @@
|
|
| 107 |
9 39 1 0
|
| 108 |
10 40 1 0
|
| 109 |
10 41 1 0
|
| 110 |
-
11 42 1
|
| 111 |
12 43 1 1
|
| 112 |
-
13 44 1
|
| 113 |
-
14 45 1
|
| 114 |
15 46 1 1
|
| 115 |
17 47 1 0
|
| 116 |
17 48 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
60 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.4240 1.4798 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.3063 -1.2272 1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-6.2197 2.9671 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.4514 -1.6609 -2.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-4.5726 1.0446 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.8905 3.1921 1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-6.6588 1.7037 1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-4.1217 -1.3171 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.3075 0.2494 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.8318 -3.3725 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.3396 -1.4169 -0.1726 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.7800 -2.0796 0.0738 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.7284 -0.3528 0.0202 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
5.6423 0.6210 1.9114 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.9153 1.4787 0.9029 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.7732 -1.0557 -0.4696 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 21 |
+
5.5916 0.9670 3.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.0165 0.1040 -2.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.7411 -1.8223 -0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
4.1884 0.8432 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.1243 -0.4147 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-5.8622 0.7376 0.7517 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-4.0566 2.2571 0.8029 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-1.8695 -0.8834 -1.9448 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.7434 0.0819 0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-2.4866 -1.3129 -4.0860 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 31 |
+
2.9003 0.4601 0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-3.2033 -3.1571 -2.4618 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.9748 0.9805 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.9182 2.3663 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
0.9842 -1.9941 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-0.2299 -0.7486 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-6.8735 3.7293 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-4.4394 4.1599 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-7.6955 1.4183 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-4.8361 -1.6009 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-4.5779 -1.5253 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-1.9392 1.1379 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-2.0435 0.3211 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-3.5876 -4.0408 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-1.8728 -3.8955 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-0.0604 -2.3235 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-2.4890 -2.3409 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
0.4199 0.6886 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
5.6545 -0.4525 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
4.4012 2.3649 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
6.4456 0.5241 3.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
4.6746 0.5712 3.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
5.6138 2.0496 3.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
2.9835 0.0778 -2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
1.6737 1.1452 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
1.3098 -0.4953 -2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
2.1011 -2.5564 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
3.7053 -1.8388 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
2.9407 -2.1700 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
4.0804 1.5767 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
4.7471 -0.0175 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-1.4940 -0.0080 -2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
-2.1024 -0.4508 -4.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
-2.9561 -1.9399 -4.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
14 1 1 0
|
| 66 |
15 1 1 0
|
| 67 |
11 2 1 0
|
|
|
|
| 107 |
9 39 1 0
|
| 108 |
10 40 1 0
|
| 109 |
10 41 1 0
|
| 110 |
+
11 42 1 6
|
| 111 |
12 43 1 1
|
| 112 |
+
13 44 1 1
|
| 113 |
+
14 45 1 1
|
| 114 |
15 46 1 1
|
| 115 |
17 47 1 0
|
| 116 |
17 48 1 0
|
6uwv/6uwv_input_conf_8.sdf
CHANGED
|
@@ -2,66 +2,66 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
60 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
4.
|
| 6 |
-
-
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-3.
|
| 13 |
-
-2.
|
| 14 |
-
-3.
|
| 15 |
-
-0.
|
| 16 |
-
-2.
|
| 17 |
-
0.
|
| 18 |
-
|
| 19 |
-
3.
|
| 20 |
-
-1.
|
| 21 |
-
|
| 22 |
-
|
| 23 |
-
|
| 24 |
-
|
| 25 |
-
|
| 26 |
-
-
|
| 27 |
-
-3.
|
| 28 |
-
-
|
| 29 |
-
-3.
|
| 30 |
-
|
| 31 |
-
2.
|
| 32 |
-
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
-
|
| 36 |
-
0.
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-4.
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
0.
|
| 47 |
-
-2.
|
| 48 |
-
|
| 49 |
-
|
| 50 |
-
4.
|
| 51 |
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
2.
|
| 58 |
-
2.
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
-
|
| 64 |
-
|
| 65 |
14 1 1 0
|
| 66 |
15 1 1 0
|
| 67 |
11 2 1 0
|
|
@@ -107,11 +107,11 @@
|
|
| 107 |
9 39 1 0
|
| 108 |
10 40 1 0
|
| 109 |
10 41 1 0
|
| 110 |
-
11 42 1
|
| 111 |
12 43 1 1
|
| 112 |
-
13 44 1
|
| 113 |
-
14 45 1
|
| 114 |
-
15 46 1
|
| 115 |
17 47 1 0
|
| 116 |
17 48 1 0
|
| 117 |
17 49 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
60 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.7154 2.5458 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.6763 -2.4484 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.3606 3.9110 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.8296 -3.5003 -2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.5986 1.3547 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.7630 3.5567 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.5432 2.8831 1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.1538 -0.8962 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.1902 -0.1566 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-3.6625 -2.9179 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.1420 -1.3025 -0.1848 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.5516 -2.1330 0.2502 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.2493 -1.3189 1.2865 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.3468 2.5147 -0.8512 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 19 |
+
3.9015 1.2739 -0.1911 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.5373 -1.5244 -0.7394 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 21 |
+
3.2042 2.5747 -2.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
0.4829 0.9483 2.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1.9865 -0.9376 3.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.3128 0.7742 1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.2579 -0.3056 1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-4.1718 1.6121 1.3226 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-3.3754 2.2982 -0.7910 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-1.3249 -2.3299 -1.9744 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.2371 0.0567 -0.1514 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-1.4949 -4.1024 -3.3940 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 31 |
+
2.1519 0.0193 0.7590 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.9390 -4.3354 -1.2798 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.5877 2.5748 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
4.8310 3.1157 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
1.7247 -2.5099 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
0.2169 -3.4174 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.6686 4.9257 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-3.5744 4.2919 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-5.0090 3.0518 2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.4893 -0.5305 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-4.1339 -1.1102 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-1.4423 0.6456 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-2.6392 -0.2117 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.3859 -3.2859 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-4.2131 -2.3140 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.4108 -0.6169 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-2.0879 -2.7799 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-0.4776 -1.5811 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
2.5479 3.0501 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
4.2322 0.4560 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
3.2005 3.6168 -2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
4.0190 2.0541 -2.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
2.2593 2.1141 -2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
0.0180 1.4360 1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-0.3102 0.7011 2.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
1.1352 1.6900 2.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
2.5981 -1.7876 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
2.6600 -0.2245 3.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
1.2794 -1.2975 3.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
3.0705 1.6096 1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
4.0408 0.1249 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-0.6706 -1.9269 -2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
-0.8470 -3.7189 -4.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
-1.9106 -5.0089 -3.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
14 1 1 0
|
| 66 |
15 1 1 0
|
| 67 |
11 2 1 0
|
|
|
|
| 107 |
9 39 1 0
|
| 108 |
10 40 1 0
|
| 109 |
10 41 1 0
|
| 110 |
+
11 42 1 6
|
| 111 |
12 43 1 1
|
| 112 |
+
13 44 1 1
|
| 113 |
+
14 45 1 1
|
| 114 |
+
15 46 1 6
|
| 115 |
17 47 1 0
|
| 116 |
17 48 1 0
|
| 117 |
17 49 1 0
|
6uwv/6uwv_input_conf_9.sdf
CHANGED
|
@@ -2,66 +2,66 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
60 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
1.
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-1.
|
| 14 |
-
-
|
| 15 |
-
-0.
|
| 16 |
-
-2.
|
| 17 |
-
1.
|
| 18 |
-
|
| 19 |
-
4.
|
| 20 |
-
-1.
|
| 21 |
-
|
| 22 |
-
|
| 23 |
-
|
| 24 |
-
3.
|
| 25 |
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
|
| 32 |
-
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
1.
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-0.
|
| 47 |
-
-
|
| 48 |
-
|
| 49 |
-
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
7.
|
| 53 |
-
|
| 54 |
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
-1.
|
| 63 |
-
-
|
| 64 |
-
|
| 65 |
14 1 1 0
|
| 66 |
15 1 1 0
|
| 67 |
11 2 1 0
|
|
@@ -107,9 +107,9 @@
|
|
| 107 |
9 39 1 0
|
| 108 |
10 40 1 0
|
| 109 |
10 41 1 0
|
| 110 |
-
11 42 1
|
| 111 |
12 43 1 1
|
| 112 |
-
13 44 1
|
| 113 |
14 45 1 1
|
| 114 |
15 46 1 6
|
| 115 |
17 47 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
60 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.5801 -1.3917 -1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.4301 1.4878 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-7.6849 1.8084 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.3551 -2.1542 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-5.2116 0.7316 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-7.4848 0.6352 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-6.5468 2.3968 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.7565 -0.7657 1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.8024 1.0284 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-1.5650 -1.9488 1.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.3795 0.8440 0.5318 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.2483 -0.6467 1.4241 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.0196 0.3342 0.2085 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
5.7107 -1.1241 -0.8209 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.8955 0.0261 -1.3659 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.6399 0.0696 0.2113 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 21 |
+
7.1256 -1.3112 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
1.9999 -0.4495 2.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.4264 1.9087 1.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.9693 0.8174 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.2026 0.4935 1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-5.3119 1.8811 -0.8309 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-6.2701 0.0831 0.3626 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-1.4113 -0.8456 -0.9374 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.9625 0.1756 0.0154 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-1.1738 -2.7976 -2.0699 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 31 |
+
3.3628 -0.0239 0.4874 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-1.5081 -3.1488 0.4422 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
3.6936 -1.8706 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
4.8266 -1.6878 -2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
0.7862 2.4994 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
0.1857 1.3089 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-8.6671 2.2365 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-8.3178 0.0838 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-6.5920 3.3290 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-4.3293 -0.5046 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-4.0533 -1.7711 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-2.8339 1.8956 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-2.7074 1.3793 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-0.5365 -1.7558 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-2.0700 -2.4158 2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-0.5052 1.4422 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-2.1622 0.0120 2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
1.1032 -0.6145 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
5.5688 -1.4127 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
5.3643 0.6688 -2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
7.4192 -2.3587 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
7.2786 -1.0316 -2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
7.7898 -0.6980 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
2.8764 -0.4392 3.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
1.1203 -0.1731 2.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
1.8779 -1.4866 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
1.5731 2.2547 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
3.3191 1.9394 2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
2.5936 2.6410 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
4.5446 1.6001 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
3.2110 1.2860 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-1.3525 -0.3866 -1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
-1.1427 -3.8101 -2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
-1.0774 -2.3445 -2.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
14 1 1 0
|
| 66 |
15 1 1 0
|
| 67 |
11 2 1 0
|
|
|
|
| 107 |
9 39 1 0
|
| 108 |
10 40 1 0
|
| 109 |
10 41 1 0
|
| 110 |
+
11 42 1 1
|
| 111 |
12 43 1 1
|
| 112 |
+
13 44 1 6
|
| 113 |
14 45 1 1
|
| 114 |
15 46 1 6
|
| 115 |
17 47 1 0
|
6v5l/6v5l_input_conf_0.sdf
CHANGED
|
@@ -2,46 +2,46 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
|
| 7 |
-
|
| 8 |
-
|
| 9 |
-
-1.
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-2.
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-5.
|
| 16 |
-
|
| 17 |
-
|
| 18 |
-
-
|
| 19 |
-
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
|
| 23 |
-
-3.
|
| 24 |
-
-4.
|
| 25 |
-
|
| 26 |
-
1.
|
| 27 |
-
|
| 28 |
-
-
|
| 29 |
-
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
|
| 35 |
-
-
|
| 36 |
-
1.
|
| 37 |
-
3.
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
1.
|
| 43 |
-
|
| 44 |
-
|
| 45 |
6 1 2 0
|
| 46 |
1 14 1 0
|
| 47 |
12 2 2 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-5.7971 -1.1788 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
2.9734 -2.2795 2.3581 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
4.4157 0.3671 -1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
2.8706 0.4548 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.1798 -0.6709 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.4283 -1.1538 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.0653 1.0150 -2.3009 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.1396 -0.1280 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-1.4690 -1.2678 1.3739 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-1.8781 0.7351 -1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-5.4650 0.3368 -1.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.0235 -1.0486 2.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.3643 2.4557 -0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-6.3050 -0.4424 -1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
2.0926 -0.2399 1.4183 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 20 |
+
3.7462 -0.2669 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.2231 1.7272 -1.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.6896 1.8255 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.5551 -0.3750 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.0987 0.3480 -1.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.1622 -0.5128 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.0730 -1.2054 0.8464 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 27 |
+
3.8756 -0.3675 3.1694 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-6.4699 -1.7781 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.1028 -0.1915 -2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-4.0526 -1.7352 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-3.1796 1.6292 -3.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-0.9709 1.2017 -2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-5.8684 0.9096 -2.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
3.2297 3.5215 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-7.3722 -0.4728 -1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1.5318 0.4729 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
3.9313 -1.3295 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
4.7530 2.2222 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
2.0342 2.4330 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.4515 -0.2505 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
0.5383 -1.6482 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
1.5487 -1.9890 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
4.1853 0.5790 2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
4.5311 -0.9287 3.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
6 1 2 0
|
| 46 |
1 14 1 0
|
| 47 |
12 2 2 0
|
6v5l/6v5l_input_conf_1.sdf
CHANGED
|
@@ -2,46 +2,46 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
|
| 7 |
-
|
| 8 |
-
|
| 9 |
-
-1.
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-2.
|
| 13 |
-
-1.
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
|
| 17 |
-
|
| 18 |
-
-
|
| 19 |
-
1.
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-0.
|
| 26 |
-
0.
|
| 27 |
-
|
| 28 |
-
-
|
| 29 |
-
|
| 30 |
-
-2.
|
| 31 |
-
-
|
| 32 |
-
-2.
|
| 33 |
-
-
|
| 34 |
-
|
| 35 |
-
-
|
| 36 |
-
1.
|
| 37 |
-
3.
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
-0.
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
6 1 2 0
|
| 46 |
1 14 1 0
|
| 47 |
12 2 2 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.9796 -1.8249 -2.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
1.1343 1.4913 2.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
5.5480 -0.5268 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
3.3615 0.3040 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.1290 -0.5953 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.7246 -1.5641 -1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.4579 0.5137 0.8240 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.5373 -0.2946 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-0.6665 -1.2306 -1.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-3.0960 0.4888 1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-6.0691 -0.4850 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1.8692 1.7144 1.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
5.0683 -0.1539 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-6.1337 -1.2918 -1.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.9447 0.7239 0.3415 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 20 |
+
4.2594 -0.1093 1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
5.9513 -0.5475 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.7789 0.2665 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.6283 -0.7520 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.8059 -0.2340 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-0.2563 -0.1231 0.7736 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.1114 -0.5130 0.6161 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 27 |
+
2.5858 2.8713 1.4549 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-5.0533 -2.4522 -3.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
6.2444 -0.8404 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-2.8362 -1.9915 -2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-5.1211 1.0090 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.6710 1.0448 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-6.9738 -0.0720 -0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
5.3900 -0.1772 -2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-7.1010 -1.5066 -2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1.4845 1.2206 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
3.9845 -0.1063 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
6.9569 -0.8747 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
3.1135 0.5605 -2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.5495 0.3190 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
1.4401 -1.0047 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
1.1689 -1.1669 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.5677 3.4941 2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
3.3508 3.0160 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
6 1 2 0
|
| 46 |
1 14 1 0
|
| 47 |
12 2 2 0
|
6v5l/6v5l_input_conf_2.sdf
CHANGED
|
@@ -2,46 +2,46 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
|
| 7 |
-
|
| 8 |
-
3.
|
| 9 |
-
-1.
|
| 10 |
-
-3.
|
| 11 |
-
-4.
|
| 12 |
-
-2.
|
| 13 |
-
-0.
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
1.
|
| 17 |
-
5.
|
| 18 |
-
-
|
| 19 |
-
1.
|
| 20 |
-
|
| 21 |
-
5.
|
| 22 |
-
|
| 23 |
-
-3.
|
| 24 |
-
-4.
|
| 25 |
-
-0.
|
| 26 |
-
1.
|
| 27 |
-
2.
|
| 28 |
-
-
|
| 29 |
-
|
| 30 |
-
-2.
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
-6.
|
| 34 |
-
|
| 35 |
-
-
|
| 36 |
-
1.
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
-0.
|
| 41 |
-
1.
|
| 42 |
-
1.
|
| 43 |
-
|
| 44 |
-
|
| 45 |
6 1 2 0
|
| 46 |
1 14 1 0
|
| 47 |
12 2 2 0
|
|
@@ -75,7 +75,7 @@
|
|
| 75 |
11 29 1 0
|
| 76 |
13 30 1 0
|
| 77 |
14 31 1 0
|
| 78 |
-
15 32 1
|
| 79 |
16 33 1 0
|
| 80 |
17 34 1 0
|
| 81 |
18 35 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.3650 -0.9683 1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.5476 -1.8942 1.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
5.4519 -0.5203 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
3.2261 0.2996 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.0727 0.4998 -1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.2460 -0.5420 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.5988 0.2531 -2.3067 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.5102 0.3031 -1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-0.4585 1.1921 -2.3180 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-3.3038 0.5652 -2.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-5.8077 -0.6135 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1.4481 -1.0790 1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
5.1029 1.8385 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-5.6256 -1.0055 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.7464 0.0699 0.5923 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 20 |
+
4.0956 -0.7626 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
5.9552 0.7770 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.7458 1.6051 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.3938 -0.1596 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.6816 -0.1936 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-0.3570 -0.2023 -0.5387 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.0682 -0.1970 -0.7382 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 27 |
+
2.1614 -1.1377 2.7592 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.2547 -1.2670 2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
6.1301 -1.3451 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-2.2918 -0.5014 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-5.3909 0.3423 -2.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-3.0526 0.9370 -3.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-6.7962 -0.6339 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
5.4981 2.8518 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-6.4826 -1.3378 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1.2801 0.9793 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
3.7480 -1.7935 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
7.0149 0.9584 -0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
3.1103 2.4622 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.7658 -1.0363 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
1.2886 0.5468 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
1.3682 -1.0991 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
3.0304 -0.6325 2.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
1.9971 -1.9341 3.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
6 1 2 0
|
| 46 |
1 14 1 0
|
| 47 |
12 2 2 0
|
|
|
|
| 75 |
11 29 1 0
|
| 76 |
13 30 1 0
|
| 77 |
14 31 1 0
|
| 78 |
+
15 32 1 1
|
| 79 |
16 33 1 0
|
| 80 |
17 34 1 0
|
| 81 |
18 35 1 0
|
6v5l/6v5l_input_conf_3.sdf
CHANGED
|
@@ -2,46 +2,46 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
|
| 7 |
-
|
| 8 |
-
2.
|
| 9 |
-
-
|
| 10 |
-
-
|
| 11 |
-
-3.
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
|
| 17 |
-
|
| 18 |
-
-
|
| 19 |
-
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
|
| 23 |
-
-
|
| 24 |
-
-3.
|
| 25 |
-
0.
|
| 26 |
-
|
| 27 |
-
3.
|
| 28 |
-
-
|
| 29 |
-
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
|
| 35 |
-
-
|
| 36 |
-
1.
|
| 37 |
-
|
| 38 |
-
3.
|
| 39 |
-
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
4.
|
| 45 |
6 1 2 0
|
| 46 |
1 14 1 0
|
| 47 |
12 2 2 0
|
|
@@ -75,7 +75,7 @@
|
|
| 75 |
11 29 1 0
|
| 76 |
13 30 1 0
|
| 77 |
14 31 1 0
|
| 78 |
-
15 32 1
|
| 79 |
16 33 1 0
|
| 80 |
17 34 1 0
|
| 81 |
18 35 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.1781 -2.9526 -0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
2.7524 1.2486 3.3779 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
2.3740 -0.7080 -2.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
2.2298 0.0630 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.4062 1.0921 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.5789 -1.8987 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.6831 1.0013 -2.0235 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.3146 0.7262 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-1.3494 2.2094 1.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.9286 1.6599 -1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-4.1959 -1.3989 -2.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.8572 1.5142 2.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.2565 -2.0772 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.9683 -2.7038 -2.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.7468 1.0928 1.1920 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 20 |
+
1.9858 0.2566 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
3.0076 -1.8728 -1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.8685 -1.1183 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.7669 -0.5662 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-3.5916 -0.3559 -1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-0.4807 0.1215 1.1616 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.5690 0.5843 2.0124 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 27 |
+
3.9233 2.2106 1.6967 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.0383 -3.9780 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
2.1878 -0.5539 -3.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-2.0054 -2.1406 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-4.2432 1.4395 -2.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.8855 2.7428 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-4.8331 -1.2082 -3.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
3.7609 -2.9870 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.4318 -3.5345 -2.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1.3978 2.0035 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
1.4924 1.1560 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
3.3153 -2.6213 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
3.0859 -1.3115 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.2989 -0.6678 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
0.2128 1.3824 2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
0.8770 -0.1273 2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
4.6702 2.4295 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
4.1795 2.2340 0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
6 1 2 0
|
| 46 |
1 14 1 0
|
| 47 |
12 2 2 0
|
|
|
|
| 75 |
11 29 1 0
|
| 76 |
13 30 1 0
|
| 77 |
14 31 1 0
|
| 78 |
+
15 32 1 6
|
| 79 |
16 33 1 0
|
| 80 |
17 34 1 0
|
| 81 |
18 35 1 0
|
6v5l/6v5l_input_conf_4.sdf
CHANGED
|
@@ -2,46 +2,46 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-4.
|
| 6 |
-
0.
|
| 7 |
-
|
| 8 |
-
3.
|
| 9 |
-
-1.
|
| 10 |
-
-3.
|
| 11 |
-
-4.
|
| 12 |
-
-2.
|
| 13 |
-
-0.
|
| 14 |
-
-
|
| 15 |
-
-5.
|
| 16 |
-
1.
|
| 17 |
-
5.
|
| 18 |
-
-
|
| 19 |
-
1.
|
| 20 |
-
3.
|
| 21 |
-
5.
|
| 22 |
-
4.
|
| 23 |
-
-3.
|
| 24 |
-
-4.
|
| 25 |
-
-0.
|
| 26 |
-
1.
|
| 27 |
-
1.
|
| 28 |
-
-
|
| 29 |
-
5.
|
| 30 |
-
-2.
|
| 31 |
-
-
|
| 32 |
-
-2.
|
| 33 |
-
-6.
|
| 34 |
-
6.
|
| 35 |
-
-
|
| 36 |
-
1.
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
-0.
|
| 41 |
-
1.
|
| 42 |
-
1.
|
| 43 |
-
1.
|
| 44 |
-
|
| 45 |
6 1 2 0
|
| 46 |
1 14 1 0
|
| 47 |
12 2 2 0
|
|
@@ -75,7 +75,7 @@
|
|
| 75 |
11 29 1 0
|
| 76 |
13 30 1 0
|
| 77 |
14 31 1 0
|
| 78 |
-
15 32 1
|
| 79 |
16 33 1 0
|
| 80 |
17 34 1 0
|
| 81 |
18 35 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.9799 0.0237 -2.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.9871 -0.1684 2.7655 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
4.8923 1.2072 -1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
3.2730 0.3723 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.0509 -0.8212 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.7092 -0.2222 -2.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.3063 -0.5851 1.1771 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.4388 -0.6824 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-0.6394 -0.6859 -1.6226 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.9472 -0.7762 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-5.9794 -0.1148 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1.7083 0.5493 2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
5.6004 -0.3243 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-6.0972 0.0775 -2.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.8428 0.3015 0.5418 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 20 |
+
3.5858 1.1609 -1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
5.8970 0.4655 -0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
4.2964 -0.3761 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.5591 -0.4178 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.7015 -0.3597 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-0.1321 -1.0856 0.5381 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.2457 -1.0383 0.1424 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 27 |
+
2.3410 1.6280 2.6096 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-5.0944 0.1688 -3.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.1309 1.8211 -2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-2.8518 -0.2634 -2.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-4.9376 -0.6070 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.4890 -0.9670 2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-6.8567 -0.0745 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.3931 -0.8996 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-7.0765 0.2699 -2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1.2334 1.0658 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
2.8244 1.7462 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
6.9144 0.5050 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
4.1073 -1.0016 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.3560 -1.0268 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
1.7602 -1.8244 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
1.2823 -1.1363 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.2618 1.7735 3.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
3.0766 2.1496 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
6 1 2 0
|
| 46 |
1 14 1 0
|
| 47 |
12 2 2 0
|
|
|
|
| 75 |
11 29 1 0
|
| 76 |
13 30 1 0
|
| 77 |
14 31 1 0
|
| 78 |
+
15 32 1 6
|
| 79 |
16 33 1 0
|
| 80 |
17 34 1 0
|
| 81 |
18 35 1 0
|
6v5l/6v5l_input_conf_5.sdf
CHANGED
|
@@ -2,46 +2,46 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-5.
|
| 6 |
-
|
| 7 |
-
|
| 8 |
-
|
| 9 |
-
-
|
| 10 |
-
-3.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
|
| 17 |
-
|
| 18 |
-
-
|
| 19 |
-
2.
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
|
| 23 |
-
-3.
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
1.
|
| 27 |
-
|
| 28 |
-
-5.
|
| 29 |
-
|
| 30 |
-
-3.
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
|
| 35 |
-
-
|
| 36 |
-
1.
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
-0.
|
| 41 |
-
1.
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
3.
|
| 45 |
6 1 2 0
|
| 46 |
1 14 1 0
|
| 47 |
12 2 2 0
|
|
@@ -75,7 +75,7 @@
|
|
| 75 |
11 29 1 0
|
| 76 |
13 30 1 0
|
| 77 |
14 31 1 0
|
| 78 |
-
15 32 1
|
| 79 |
16 33 1 0
|
| 80 |
17 34 1 0
|
| 81 |
18 35 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-5.2757 -0.4810 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
3.6001 -2.8796 0.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
3.8983 1.8162 -0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
2.4446 0.3272 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.8732 -1.2901 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.9531 -0.8640 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.9803 1.1851 -2.1654 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.8952 -0.3793 -0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-1.0503 -2.1438 0.3754 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-1.7843 0.5223 -2.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-5.1947 1.1385 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.1793 -1.8886 1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.0551 2.7264 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-5.8849 0.5071 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
2.0122 -1.0658 0.7925 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 20 |
+
3.5480 0.5286 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
3.1521 2.9122 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
1.7000 1.4423 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.2297 -0.2418 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-3.8728 0.7433 -1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.4028 -1.1194 -1.0231 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.4336 -1.8592 -0.3720 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 27 |
+
3.6971 -1.5087 2.5829 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-5.8337 -0.9635 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
4.7613 1.9716 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.4995 -1.6426 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-3.1912 1.8932 -2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-0.9832 0.7583 -2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-5.6783 1.9054 -1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
1.4813 3.5892 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-6.9154 0.7895 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1.2248 -1.0263 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
4.1611 -0.3029 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
3.4329 3.9164 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
0.8363 1.3336 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.6489 -0.2886 -1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
1.0215 -2.7308 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
2.1819 -2.1618 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
4.5003 -2.0275 2.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
3.5615 -0.5880 2.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
6 1 2 0
|
| 46 |
1 14 1 0
|
| 47 |
12 2 2 0
|
|
|
|
| 75 |
11 29 1 0
|
| 76 |
13 30 1 0
|
| 77 |
14 31 1 0
|
| 78 |
+
15 32 1 1
|
| 79 |
16 33 1 0
|
| 80 |
17 34 1 0
|
| 81 |
18 35 1 0
|
6v5l/6v5l_input_conf_6.sdf
CHANGED
|
@@ -2,46 +2,46 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
1.
|
| 7 |
-
|
| 8 |
-
2.
|
| 9 |
-
-0.
|
| 10 |
-
-2.
|
| 11 |
-
-3.
|
| 12 |
-
-1.
|
| 13 |
-
-0.
|
| 14 |
-
-2.
|
| 15 |
-
-
|
| 16 |
-
2.
|
| 17 |
-
3.
|
| 18 |
-
-
|
| 19 |
-
2.
|
| 20 |
-
1.
|
| 21 |
-
2.
|
| 22 |
-
3.
|
| 23 |
-
-2.
|
| 24 |
-
-3.
|
| 25 |
-
0.
|
| 26 |
-
1.
|
| 27 |
-
3.
|
| 28 |
-
-
|
| 29 |
-
1.
|
| 30 |
-
-
|
| 31 |
-
-4.
|
| 32 |
-
-2.
|
| 33 |
-
-5.
|
| 34 |
-
|
| 35 |
-
-5.
|
| 36 |
-
3.
|
| 37 |
-
1.
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
-0.
|
| 41 |
-
1.
|
| 42 |
-
1.
|
| 43 |
-
4.
|
| 44 |
-
3.
|
| 45 |
6 1 2 0
|
| 46 |
1 14 1 0
|
| 47 |
12 2 2 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.7384 -3.0182 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
1.3451 3.3067 0.4522 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
1.7224 -1.4420 1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
2.5293 0.0915 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.6004 0.4026 -1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.6965 -2.1197 -1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.6322 0.8028 0.6162 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.8582 0.3127 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-0.1621 -0.4528 -2.1539 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.4515 1.2965 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-4.8728 -1.3747 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.3796 2.6380 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.3266 -2.2063 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-4.8096 -2.6479 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
2.5192 1.4394 -0.5658 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 20 |
+
1.7208 -0.1771 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
2.5252 -2.4538 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.3280 -0.9442 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.7327 -0.8259 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-3.8219 -0.4894 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.1639 1.5371 -1.1424 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.4935 1.5063 -1.6888 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 27 |
+
3.4512 2.9463 1.1908 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.7100 -4.0142 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
1.0928 -1.6458 2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-1.8693 -2.4284 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-4.2810 1.3076 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.1677 2.3116 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-5.7128 -1.0916 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
3.9465 -3.0047 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-5.6110 -3.3598 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
3.4799 1.5802 -1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
1.0719 0.5806 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
2.5215 -3.4403 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
3.9639 -0.7926 -1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.0601 2.2323 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
1.6279 2.3365 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
1.5555 0.6563 -2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
4.1871 2.2806 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
3.3268 3.6897 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
6 1 2 0
|
| 46 |
1 14 1 0
|
| 47 |
12 2 2 0
|
6v5l/6v5l_input_conf_7.sdf
CHANGED
|
@@ -2,46 +2,46 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
2.
|
| 7 |
-
|
| 8 |
-
2.
|
| 9 |
-
-1.
|
| 10 |
-
-
|
| 11 |
-
-4.
|
| 12 |
-
-2.
|
| 13 |
-
-
|
| 14 |
-
-3.
|
| 15 |
-
-
|
| 16 |
-
|
| 17 |
-
3.
|
| 18 |
-
-
|
| 19 |
-
1.
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
2.
|
| 23 |
-
-
|
| 24 |
-
-4.
|
| 25 |
-
-0.
|
| 26 |
-
0.
|
| 27 |
-
|
| 28 |
-
-
|
| 29 |
-
|
| 30 |
-
-
|
| 31 |
-
-5.
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
3.
|
| 35 |
-
-
|
| 36 |
-
1.
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
2.
|
| 40 |
-
-0.
|
| 41 |
-
0.
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
6 1 2 0
|
| 46 |
1 14 1 0
|
| 47 |
12 2 2 0
|
|
@@ -75,7 +75,7 @@
|
|
| 75 |
11 29 1 0
|
| 76 |
13 30 1 0
|
| 77 |
14 31 1 0
|
| 78 |
-
15 32 1
|
| 79 |
16 33 1 0
|
| 80 |
17 34 1 0
|
| 81 |
18 35 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.1613 -0.1858 2.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
2.2779 -2.4593 -1.3384 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
5.0948 1.3480 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
2.9639 0.2631 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.1554 -0.3878 -1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.1144 -0.3052 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.6896 0.3578 -2.0501 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.5716 -0.1135 -1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-0.6554 -0.8098 -2.7268 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-3.4353 0.1405 -2.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-5.7315 0.3606 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.3954 -2.0792 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.8876 1.9004 2.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-5.4483 0.1494 1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.8526 -0.6916 0.2396 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 20 |
+
4.0866 0.4490 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.9943 2.0739 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.8722 1.0042 1.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.3642 -0.0768 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.6745 0.2349 -0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-0.3305 -0.0646 -0.6049 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.0692 -0.1101 -0.9193 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 27 |
+
2.9662 -2.8699 0.7797 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.9728 -0.3605 3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.9673 1.4813 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-2.1368 -0.6033 1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-5.5181 0.5542 -2.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-3.2622 0.1697 -3.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-6.7422 0.6038 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
3.8213 2.4651 3.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-6.2489 0.2375 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1.1538 -0.8487 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
4.2048 -0.1056 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
5.7907 2.7677 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
2.0251 0.8893 2.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.6674 0.6535 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
1.1878 -0.7627 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
1.4211 0.8043 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
3.3717 -2.4869 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
3.3883 -3.7398 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
6 1 2 0
|
| 46 |
1 14 1 0
|
| 47 |
12 2 2 0
|
|
|
|
| 75 |
11 29 1 0
|
| 76 |
13 30 1 0
|
| 77 |
14 31 1 0
|
| 78 |
+
15 32 1 1
|
| 79 |
16 33 1 0
|
| 80 |
17 34 1 0
|
| 81 |
18 35 1 0
|
6v5l/6v5l_input_conf_8.sdf
CHANGED
|
@@ -2,46 +2,46 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
3.
|
| 7 |
-
|
| 8 |
-
2.
|
| 9 |
-
-0.
|
| 10 |
-
-
|
| 11 |
-
-2.
|
| 12 |
-
-1.
|
| 13 |
-
-1.
|
| 14 |
-
-1.
|
| 15 |
-
-
|
| 16 |
-
2.
|
| 17 |
-
|
| 18 |
-
-5.
|
| 19 |
-
1.
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
|
| 23 |
-
-
|
| 24 |
-
-3.
|
| 25 |
-
0.
|
| 26 |
-
1.
|
| 27 |
-
|
| 28 |
-
-
|
| 29 |
-
|
| 30 |
-
-3.
|
| 31 |
-
-2.
|
| 32 |
-
-0.
|
| 33 |
-
-
|
| 34 |
-
|
| 35 |
-
-6.
|
| 36 |
-
1.
|
| 37 |
-
|
| 38 |
-
3.
|
| 39 |
-
|
| 40 |
-
0.
|
| 41 |
-
0.
|
| 42 |
-
1.
|
| 43 |
-
|
| 44 |
-
|
| 45 |
6 1 2 0
|
| 46 |
1 14 1 0
|
| 47 |
12 2 2 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.8767 -1.5812 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
3.3087 -0.3361 3.0673 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
3.5147 0.4249 -2.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
2.5430 0.3780 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.8892 0.8101 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.7139 -0.8580 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.2983 -0.2071 -2.6612 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.6484 0.3158 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-1.0741 0.4603 1.7232 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-1.3293 0.4338 -1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-4.4070 -1.4637 -2.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.2813 0.1857 2.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.2432 -1.4967 -1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-5.2140 -1.8810 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
2.2537 1.0943 1.3911 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 20 |
+
3.2922 1.0324 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
2.9834 -0.8345 -2.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.0232 -0.8988 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.8774 -0.4248 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-3.2510 -0.7365 -1.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.1463 1.6944 0.2724 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.0184 2.0029 1.3700 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 27 |
+
1.1001 0.0137 3.3268 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-5.5275 -1.9017 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
4.1190 0.9217 -2.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.4738 -0.6296 1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-2.3148 -0.3003 -3.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-0.4989 0.8846 -2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-4.6795 -1.6968 -3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
1.8530 -2.4956 -1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-6.1223 -2.4445 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
3.0717 1.8048 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
3.7378 2.0120 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
3.1687 -1.3164 -3.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
1.4512 -1.4607 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.4724 1.8326 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
0.4958 1.8391 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
1.2794 2.9949 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
1.1893 -0.6293 4.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
0.2205 -0.1427 2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
6 1 2 0
|
| 46 |
1 14 1 0
|
| 47 |
12 2 2 0
|
6v5l/6v5l_input_conf_9.sdf
CHANGED
|
@@ -2,46 +2,46 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
0.
|
| 7 |
-
|
| 8 |
-
|
| 9 |
-
-
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-0.
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
1.
|
| 17 |
-
|
| 18 |
-
-
|
| 19 |
-
1.
|
| 20 |
-
3.
|
| 21 |
-
|
| 22 |
-
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-0.
|
| 26 |
-
0.
|
| 27 |
-
|
| 28 |
-
-
|
| 29 |
-
5.
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
-2.
|
| 33 |
-
-
|
| 34 |
-
|
| 35 |
-
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
-0.
|
| 41 |
-
1.
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
2.
|
| 45 |
6 1 2 0
|
| 46 |
1 14 1 0
|
| 47 |
12 2 2 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.3828 -0.8434 1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.5910 -1.5807 1.7339 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
5.1695 1.7032 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
3.2189 0.3108 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.0334 0.2962 -1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.2513 -0.4958 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.5619 0.1151 -2.3539 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.4774 0.1529 -1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-0.3915 0.9148 -2.3982 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-3.2561 0.3733 -2.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-5.8043 -0.5969 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1.3814 -0.6350 1.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
5.4157 -0.6946 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-5.6386 -0.8996 1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.7257 0.1873 0.5136 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 20 |
+
3.7975 1.5776 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
5.9762 0.5691 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
4.0450 -0.8272 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.3811 -0.2083 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.6653 -0.2505 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-0.3492 -0.3756 -0.5446 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.0761 -0.4230 -0.7126 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 27 |
+
1.9246 -0.2419 2.9714 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.2827 -1.0648 2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.6161 2.6876 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-2.2997 -0.4391 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-5.3447 0.1876 -2.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.9847 0.6825 -3.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-6.7908 -0.6249 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.0546 -1.5756 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-6.5070 -1.1697 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1.2758 1.1812 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
3.1970 2.4868 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
7.0464 0.6713 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
3.6469 -1.8315 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.7927 -1.1334 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
1.3819 -1.3966 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
1.3217 0.1212 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
1.7350 -0.8146 3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
2.7289 0.3743 3.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
6 1 2 0
|
| 46 |
1 14 1 0
|
| 47 |
12 2 2 0
|