Add batch 14
Browse filesThis view is limited to 50 files because it contains too many changes.
See raw diff
- 6jse/6jse_input_conf_0.sdf +57 -57
- 6jse/6jse_input_conf_1.sdf +55 -55
- 6jse/6jse_input_conf_2.sdf +57 -57
- 6jse/6jse_input_conf_3.sdf +56 -56
- 6jse/6jse_input_conf_4.sdf +55 -55
- 6jse/6jse_input_conf_5.sdf +56 -56
- 6jse/6jse_input_conf_6.sdf +56 -56
- 6jse/6jse_input_conf_7.sdf +57 -57
- 6jse/6jse_input_conf_8.sdf +55 -55
- 6jse/6jse_input_conf_9.sdf +56 -56
- 6jsf/6jsf_input_conf_0.sdf +57 -57
- 6jsf/6jsf_input_conf_1.sdf +57 -57
- 6jsf/6jsf_input_conf_2.sdf +56 -56
- 6jsf/6jsf_input_conf_3.sdf +55 -55
- 6jsf/6jsf_input_conf_4.sdf +55 -55
- 6jsf/6jsf_input_conf_5.sdf +57 -57
- 6jsf/6jsf_input_conf_6.sdf +56 -56
- 6jsf/6jsf_input_conf_7.sdf +56 -56
- 6jsf/6jsf_input_conf_8.sdf +56 -56
- 6jsf/6jsf_input_conf_9.sdf +56 -56
- 6jsg/6jsg_input_conf_0.sdf +43 -43
- 6jsg/6jsg_input_conf_1.sdf +43 -43
- 6jsg/6jsg_input_conf_2.sdf +42 -42
- 6jsg/6jsg_input_conf_3.sdf +42 -42
- 6jsg/6jsg_input_conf_4.sdf +43 -43
- 6jsg/6jsg_input_conf_5.sdf +43 -43
- 6jsg/6jsg_input_conf_6.sdf +43 -43
- 6jsg/6jsg_input_conf_7.sdf +43 -43
- 6jsg/6jsg_input_conf_8.sdf +42 -42
- 6jsg/6jsg_input_conf_9.sdf +42 -42
- 6jsn/6jsn_input_conf_0.sdf +59 -59
- 6jsn/6jsn_input_conf_1.sdf +59 -59
- 6jsn/6jsn_input_conf_2.sdf +59 -59
- 6jsn/6jsn_input_conf_3.sdf +58 -58
- 6jsn/6jsn_input_conf_4.sdf +59 -59
- 6jsn/6jsn_input_conf_5.sdf +58 -58
- 6jsn/6jsn_input_conf_6.sdf +59 -59
- 6jsn/6jsn_input_conf_7.sdf +59 -59
- 6jsn/6jsn_input_conf_8.sdf +59 -59
- 6jsn/6jsn_input_conf_9.sdf +58 -58
- 6jsz/6jsz_input_conf_0.sdf +59 -59
- 6jsz/6jsz_input_conf_1.sdf +59 -59
- 6jsz/6jsz_input_conf_2.sdf +59 -59
- 6jsz/6jsz_input_conf_3.sdf +58 -58
- 6jsz/6jsz_input_conf_4.sdf +59 -59
- 6jsz/6jsz_input_conf_5.sdf +58 -58
- 6jsz/6jsz_input_conf_6.sdf +59 -59
- 6jsz/6jsz_input_conf_7.sdf +59 -59
- 6jsz/6jsz_input_conf_8.sdf +59 -59
- 6jsz/6jsz_input_conf_9.sdf +58 -58
6jse/6jse_input_conf_0.sdf
CHANGED
|
@@ -2,61 +2,61 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
0.
|
| 6 |
-
-0.
|
| 7 |
-
-1.
|
| 8 |
-
-1.
|
| 9 |
-
-0.
|
| 10 |
-
-2.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
2.
|
| 14 |
-
|
| 15 |
-
-
|
| 16 |
-
4.
|
| 17 |
-
-
|
| 18 |
-
2.
|
| 19 |
-
4.
|
| 20 |
-
5.
|
| 21 |
-
6.
|
| 22 |
-
|
| 23 |
-
-
|
| 24 |
-
|
| 25 |
-
8.
|
| 26 |
-
|
| 27 |
-
2.
|
| 28 |
-
0.
|
| 29 |
-
-
|
| 30 |
-
-2.
|
| 31 |
-
-
|
| 32 |
-
-3.
|
| 33 |
-
-
|
| 34 |
-
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
0.
|
| 41 |
-
-
|
| 42 |
-
-3.
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
-
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
-1.
|
| 50 |
-
-
|
| 51 |
-
-2.
|
| 52 |
-
8.
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
@@ -66,7 +66,7 @@
|
|
| 66 |
4 6 1 0
|
| 67 |
24 5 2 0
|
| 68 |
6 7 1 0
|
| 69 |
-
6 19 1
|
| 70 |
6 26 1 0
|
| 71 |
7 11 1 0
|
| 72 |
7 28 1 0
|
|
@@ -96,7 +96,7 @@
|
|
| 96 |
1 34 1 0
|
| 97 |
2 35 1 0
|
| 98 |
5 36 1 0
|
| 99 |
-
7 37 1
|
| 100 |
8 38 1 0
|
| 101 |
8 39 1 0
|
| 102 |
9 40 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.3379 0.9913 2.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.9759 1.4074 2.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.8432 1.5437 1.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.4289 1.2803 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.0888 0.8495 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.3616 1.3851 -0.7429 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.7309 -0.0578 -1.2436 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.4322 3.0374 -3.8808 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
2.1247 0.2762 1.2591 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
8.0582 -1.5580 1.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-3.5058 -0.0138 -2.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.6468 -0.4423 1.6624 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-1.8051 2.0741 -3.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.8006 -0.0911 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.2151 -0.4865 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.9416 -0.8126 1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.7656 -1.2059 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
5.0363 -0.8788 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.6037 2.2795 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
10.0464 -2.2585 0.3829 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
8.7977 -1.9379 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
6.3321 -1.2479 -0.4932 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.3627 -0.1220 -1.0318 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
0.7922 0.7036 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.0947 1.9340 2.0682 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-1.5899 2.0947 -1.7753 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-2.5434 0.7145 -3.9020 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-3.4467 -0.9315 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-2.6961 -1.8495 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-3.3060 -2.6601 1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.6774 -2.5707 1.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-5.4383 -1.6726 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.8294 -0.8603 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
0.9939 0.8888 3.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.3376 1.6220 3.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.2471 0.6237 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-1.7918 -0.5867 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.9767 3.7654 -3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.6840 0.2144 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.4468 0.5378 -2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-3.7729 -1.0297 -2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
6.3119 -0.7868 2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
4.6787 -0.9088 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-4.1518 2.4840 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-4.3157 1.8391 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-3.3094 3.2586 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
8.3800 -2.8305 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
8.9033 -1.1102 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-1.1799 2.9529 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-1.6217 -1.9419 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-2.7087 -3.3622 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-5.1535 -3.2016 2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-6.5103 -1.6032 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-5.4596 -0.1719 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
|
|
| 66 |
4 6 1 0
|
| 67 |
24 5 2 0
|
| 68 |
6 7 1 0
|
| 69 |
+
6 19 1 1
|
| 70 |
6 26 1 0
|
| 71 |
7 11 1 0
|
| 72 |
7 28 1 0
|
|
|
|
| 96 |
1 34 1 0
|
| 97 |
2 35 1 0
|
| 98 |
5 36 1 0
|
| 99 |
+
7 37 1 6
|
| 100 |
8 38 1 0
|
| 101 |
8 39 1 0
|
| 102 |
9 40 1 0
|
6jse/6jse_input_conf_1.sdf
CHANGED
|
@@ -2,61 +2,61 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
-0.
|
| 7 |
-
-1.
|
| 8 |
-
-1.
|
| 9 |
-
|
| 10 |
-
-2.
|
| 11 |
-
-3.
|
| 12 |
-
-
|
| 13 |
-
2.
|
| 14 |
-
|
| 15 |
-
-
|
| 16 |
-
|
| 17 |
-
-
|
| 18 |
-
3.
|
| 19 |
-
4.
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
5.
|
| 23 |
-
-
|
| 24 |
-
8.
|
| 25 |
-
|
| 26 |
-
6.
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
0.
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
-
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.5360 0.4994 2.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.7853 0.3811 3.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.7488 -0.1335 2.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.4320 -0.5615 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.1032 -0.3596 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.5047 -1.2379 0.1049 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.5716 -0.1928 -0.3723 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-4.6825 -3.9060 1.4295 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
2.1866 0.2628 0.9218 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
7.8342 0.6140 -1.6176 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-4.7429 -0.8815 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.3565 0.5548 -0.5754 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-4.3683 -2.8027 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.3617 0.3423 1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.5713 0.4259 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.4847 0.6076 -1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.7569 0.5122 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
5.8404 0.3714 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.8646 -2.0213 -1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
8.1543 -1.6180 -1.6308 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
8.7571 -0.4337 -1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
6.9666 0.4166 0.5594 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.4862 0.2861 2.8522 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
0.8820 0.1440 1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.0054 -0.2258 2.7506 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.1224 -2.2807 0.9305 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-5.6476 -2.0092 -0.0097 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.9946 0.9480 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-2.7968 0.8393 -2.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-2.2629 1.9023 -3.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-1.9198 3.0921 -2.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-2.1131 3.2196 -1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-2.6484 2.1582 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
1.2677 0.8984 3.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.0694 0.6806 4.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.1973 -0.6337 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-4.0076 0.2898 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-3.8787 -4.2686 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.3218 0.1604 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.4224 -1.4492 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-5.4605 -0.1319 -1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
5.3441 0.7219 -2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
5.9959 0.2978 2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-1.1027 -2.7218 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-2.5993 -2.6307 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-1.3786 -1.3684 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
9.1316 -0.4304 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
9.6102 -0.3246 -2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-2.4549 -2.8318 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-3.0505 -0.0705 -3.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-2.1190 1.8033 -4.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-1.5089 3.9195 -3.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-1.8529 4.1493 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-2.7944 2.2894 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
6jse/6jse_input_conf_2.sdf
CHANGED
|
@@ -2,61 +2,61 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
1.
|
| 6 |
-
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
0.
|
| 10 |
-
-2.
|
| 11 |
-
-2.
|
| 12 |
-
-4.
|
| 13 |
-
2.
|
| 14 |
-
|
| 15 |
-
-2.
|
| 16 |
-
|
| 17 |
-
-3.
|
| 18 |
-
|
| 19 |
-
4.
|
| 20 |
-
|
| 21 |
-
6.
|
| 22 |
-
|
| 23 |
-
-2.
|
| 24 |
-
9.
|
| 25 |
-
8.
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
1.
|
| 29 |
-
-
|
| 30 |
-
-3.
|
| 31 |
-
-3.
|
| 32 |
-
-3.
|
| 33 |
-
-
|
| 34 |
-
-
|
| 35 |
-
-5.
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
2.
|
| 39 |
-
|
| 40 |
-
0.
|
| 41 |
-
-1.
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
|
| 45 |
-
-1.
|
| 46 |
-
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
-
|
| 50 |
-
-2.
|
| 51 |
-
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
@@ -66,7 +66,7 @@
|
|
| 66 |
4 6 1 0
|
| 67 |
24 5 2 0
|
| 68 |
6 7 1 0
|
| 69 |
-
6 19 1
|
| 70 |
6 26 1 0
|
| 71 |
7 11 1 0
|
| 72 |
7 28 1 0
|
|
@@ -96,7 +96,7 @@
|
|
| 96 |
1 34 1 0
|
| 97 |
2 35 1 0
|
| 98 |
5 36 1 0
|
| 99 |
-
7 37 1
|
| 100 |
8 38 1 0
|
| 101 |
8 39 1 0
|
| 102 |
9 40 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
1.1387 1.5980 2.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.1057 2.0575 3.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.2756 1.5758 2.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.2559 0.6369 1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.0083 0.1062 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.5556 0.1689 0.7825 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.3584 -0.0450 -0.7714 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-4.3856 3.3219 0.9286 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
2.4109 0.0582 1.2508 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
7.6705 -2.4291 -0.9566 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-2.0631 1.3002 -1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.3828 -1.4141 0.2276 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-3.8219 2.3122 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.6674 0.6238 1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.7442 -0.2025 0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.4094 -2.1133 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.7150 -1.6387 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
6.0520 0.2569 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.9528 -1.1532 1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
9.6075 -2.5412 -2.0446 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
8.8266 -1.6860 -1.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
7.0690 -0.4509 0.1639 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.9418 1.7187 1.8299 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1.2027 0.6069 1.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-2.4387 2.0226 3.0453 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.6369 1.1283 1.0219 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-3.3711 2.5240 -1.3002 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-3.3888 -0.8498 -1.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-4.7772 -0.7466 -1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-5.6694 -1.4685 -2.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-5.1901 -2.2850 -3.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-3.8155 -2.3985 -3.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-2.9248 -1.6812 -2.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
2.0351 1.9981 3.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.1687 2.7940 3.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.0873 -0.6967 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-1.4470 -0.6329 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-4.6198 3.0974 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.3729 -0.7627 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-1.1543 1.7440 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-1.8813 1.1532 -2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
5.1526 -3.0710 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
6.3204 1.2127 1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.9478 -1.4896 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-2.9901 -1.0469 2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-2.2375 -1.9557 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
9.4061 -1.3568 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
8.5662 -0.8466 -1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-3.8630 1.1888 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-5.1943 -0.0956 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-6.7422 -1.3655 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-5.8872 -2.8299 -3.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-3.4385 -3.0205 -4.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-1.8602 -1.7676 -2.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
|
|
| 66 |
4 6 1 0
|
| 67 |
24 5 2 0
|
| 68 |
6 7 1 0
|
| 69 |
+
6 19 1 1
|
| 70 |
6 26 1 0
|
| 71 |
7 11 1 0
|
| 72 |
7 28 1 0
|
|
|
|
| 96 |
1 34 1 0
|
| 97 |
2 35 1 0
|
| 98 |
5 36 1 0
|
| 99 |
+
7 37 1 1
|
| 100 |
8 38 1 0
|
| 101 |
8 39 1 0
|
| 102 |
9 40 1 0
|
6jse/6jse_input_conf_3.sdf
CHANGED
|
@@ -2,61 +2,61 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
0.
|
| 6 |
-
-
|
| 7 |
-
-1.
|
| 8 |
-
-1.
|
| 9 |
-
|
| 10 |
-
-2.
|
| 11 |
-
-
|
| 12 |
-
-0.
|
| 13 |
-
2.
|
| 14 |
-
8.
|
| 15 |
-
-
|
| 16 |
-
4.
|
| 17 |
-
-1.
|
| 18 |
-
|
| 19 |
-
4.
|
| 20 |
-
5.
|
| 21 |
-
|
| 22 |
-
|
| 23 |
-
-
|
| 24 |
-
|
| 25 |
-
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
-
|
| 30 |
-
-1.
|
| 31 |
-
-2.
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
0.
|
| 41 |
-
-
|
| 42 |
-
-0.
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
-
|
| 46 |
-
-
|
| 47 |
-
6.
|
| 48 |
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
|
| 52 |
-
9.
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
@@ -96,7 +96,7 @@
|
|
| 96 |
1 34 1 0
|
| 97 |
2 35 1 0
|
| 98 |
5 36 1 0
|
| 99 |
-
7 37 1
|
| 100 |
8 38 1 0
|
| 101 |
8 39 1 0
|
| 102 |
9 40 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.8512 0.1533 2.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.4791 0.3104 3.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.4641 0.5145 2.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.1680 0.5675 1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.1897 0.4131 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.2947 0.7953 -0.0097 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.3643 -0.3554 0.0443 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.5001 0.1063 -3.1015 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
2.5107 0.0566 1.1576 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
8.1714 -0.5555 -1.3252 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-2.7694 -1.6870 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.7044 -0.1434 -0.3187 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-1.3813 -0.0981 -2.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.6662 -0.1570 1.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.8822 -0.2651 1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.8428 -0.2500 -1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
7.0925 -0.4655 -0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
6.1288 -0.4801 1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.9342 2.1748 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
10.3636 -0.8423 -1.5723 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
9.3864 -0.7744 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
7.2635 -0.5852 0.8580 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.7718 -0.2594 3.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1.1963 0.2040 1.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-2.7262 0.6598 2.8298 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-1.7318 0.9058 -1.3517 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-2.0838 -1.6746 -2.1133 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-4.7423 -0.0952 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-5.8912 -0.4242 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-7.1717 -0.2202 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-7.3291 0.3120 -1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-6.2063 0.6381 -2.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.9245 0.4348 -1.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
1.5929 -0.0046 3.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.7536 0.2755 4.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.4887 0.4543 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.5848 -0.5243 1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.4165 -0.7771 -3.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.6561 0.1069 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-1.9633 -2.0002 0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-3.5242 -2.4809 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
5.7287 -0.1571 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
6.2550 -0.5748 2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.5282 2.1627 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-3.5909 2.5115 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-2.1656 2.9502 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
9.6315 0.0616 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
9.3826 -1.7296 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-1.1787 1.7405 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-5.8015 -0.8456 1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-8.0455 -0.4793 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-8.3240 0.4702 -2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-6.3245 1.0509 -3.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-4.0791 0.7042 -2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
|
|
| 96 |
1 34 1 0
|
| 97 |
2 35 1 0
|
| 98 |
5 36 1 0
|
| 99 |
+
7 37 1 1
|
| 100 |
8 38 1 0
|
| 101 |
8 39 1 0
|
| 102 |
9 40 1 0
|
6jse/6jse_input_conf_4.sdf
CHANGED
|
@@ -2,61 +2,61 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
|
| 7 |
-
-1.
|
| 8 |
-
-1.
|
| 9 |
-
-0.
|
| 10 |
-
-2.
|
| 11 |
-
-3.
|
| 12 |
-
-
|
| 13 |
-
2.
|
| 14 |
-
|
| 15 |
-
-4.
|
| 16 |
-
|
| 17 |
-
-4.
|
| 18 |
-
|
| 19 |
-
4.
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
|
| 23 |
-
-
|
| 24 |
-
|
| 25 |
-
|
| 26 |
-
6.
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
-2.
|
| 30 |
-
-3.
|
| 31 |
-
-5.
|
| 32 |
-
-2.
|
| 33 |
-
-1.
|
| 34 |
-
-1.
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
-0.
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
-
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
-
|
| 50 |
-
-3.
|
| 51 |
-
-
|
| 52 |
-
8.
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.6021 2.3854 1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.7182 2.8048 1.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.7634 1.9092 1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.5328 0.5657 1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.1864 0.1817 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.7075 -0.4109 1.1640 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.4106 -0.0840 -0.2082 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-5.4986 -1.1286 3.3561 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
2.2140 0.7252 1.0992 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
8.1593 -0.3144 -0.3762 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-4.6277 -0.9857 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.8939 0.2019 1.1349 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-4.9432 -0.7195 2.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.6637 -0.3199 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.1345 -0.3321 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
6.2325 0.1358 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.7882 -0.3416 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
4.6839 -0.8135 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.2570 -1.8915 1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
8.6014 -2.2181 -1.5242 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
8.6470 -0.8510 -1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
6.0233 -0.8027 -1.3149 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
1.9871 -1.1786 -0.2734 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
0.8718 1.0778 1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.0130 2.3877 1.8665 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.6786 -0.2234 2.2506 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-5.9064 -0.8103 0.8138 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.4740 -0.0727 -1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-1.9901 -1.2479 -2.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-1.0824 -1.1817 -3.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-0.6450 0.0569 -3.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-1.1507 1.2381 -3.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-2.0576 1.1712 -1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
1.3993 3.1053 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.9473 3.8365 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.0513 -0.8328 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.8156 0.9407 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-6.4536 -1.4261 3.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.9327 1.3830 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.3507 -2.0403 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-5.0907 -0.7341 -1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
6.8690 0.4757 1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
4.0694 -1.2027 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-1.8124 -2.0779 2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-1.5153 -2.1813 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-3.0985 -2.5981 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
9.6952 -0.5715 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
8.1250 -0.5085 -2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-3.2674 -0.2547 3.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-2.3086 -2.2368 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-0.7178 -2.1051 -3.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
0.0754 0.1124 -4.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-0.8426 2.2048 -3.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-2.4613 2.1100 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
6jse/6jse_input_conf_5.sdf
CHANGED
|
@@ -2,61 +2,61 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
|
| 7 |
-
-1.
|
| 8 |
-
-1.
|
| 9 |
-
|
| 10 |
-
-2.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
2.
|
| 14 |
-
|
| 15 |
-
-
|
| 16 |
-
|
| 17 |
-
-
|
| 18 |
-
|
| 19 |
-
4.
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
|
| 23 |
-
-
|
| 24 |
-
|
| 25 |
-
8.
|
| 26 |
-
6.
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
-2.
|
| 30 |
-
-3.
|
| 31 |
-
-
|
| 32 |
-
-3.
|
| 33 |
-
-3.
|
| 34 |
-
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
0.
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
-
|
| 46 |
-
|
| 47 |
-
4.
|
| 48 |
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
|
| 52 |
-
8.
|
| 53 |
-
|
| 54 |
-
-2.
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
@@ -66,7 +66,7 @@
|
|
| 66 |
4 6 1 0
|
| 67 |
24 5 2 0
|
| 68 |
6 7 1 0
|
| 69 |
-
6 19 1
|
| 70 |
6 26 1 0
|
| 71 |
7 11 1 0
|
| 72 |
7 28 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
1.2867 2.5733 1.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.0607 3.1681 2.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.1181 2.5611 1.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.1226 1.3618 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.1344 0.7621 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.4635 0.7205 0.6367 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.3408 -0.3438 -0.5212 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.7426 3.6505 -1.0530 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
2.6030 0.8005 1.0347 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
8.3673 -1.4007 0.3034 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.8477 0.3132 -1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
5.2036 0.2810 0.9131 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-3.3573 2.4255 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.9154 -0.3891 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.3806 -0.6621 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
6.5255 -0.0246 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
7.0075 -1.2032 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
4.8613 -1.8379 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.0452 0.0505 1.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
10.0882 -2.7342 -0.1550 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
8.7318 -2.6551 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
6.1873 -2.1348 -0.2442 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.1360 -1.1941 -0.0923 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1.3332 1.3592 1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-2.2761 3.1477 2.1661 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.3792 1.7792 0.2214 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-2.8895 1.6537 -2.4439 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-3.5235 -1.2773 -0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.2424 -2.6047 -1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.2659 -3.4984 -1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-5.5909 -3.0838 -1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-5.8908 -1.7743 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.8668 -0.8762 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
2.1977 3.0631 2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
0.0119 4.1006 2.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.1885 -0.1873 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-1.5574 -1.0443 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-3.6653 3.9076 -2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
3.4134 1.3197 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-1.7571 -0.4352 -2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-0.8465 0.7314 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
7.2033 0.7081 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
4.1952 -2.5803 -0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.1146 0.7541 2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-4.0592 -0.3303 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-2.4170 -0.7847 2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
8.4742 -2.7217 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
8.3141 -3.4931 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-3.5906 2.4450 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-2.2134 -2.9568 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-4.0250 -4.5161 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-6.3901 -3.7758 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-6.9269 -1.4432 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-5.1508 0.1397 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
|
|
| 66 |
4 6 1 0
|
| 67 |
24 5 2 0
|
| 68 |
6 7 1 0
|
| 69 |
+
6 19 1 1
|
| 70 |
6 26 1 0
|
| 71 |
7 11 1 0
|
| 72 |
7 28 1 0
|
6jse/6jse_input_conf_6.sdf
CHANGED
|
@@ -2,61 +2,61 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
-
|
| 7 |
-
-1.
|
| 8 |
-
-1.
|
| 9 |
-
|
| 10 |
-
-2.
|
| 11 |
-
-2.
|
| 12 |
-
-
|
| 13 |
-
2.
|
| 14 |
-
7.
|
| 15 |
-
-
|
| 16 |
-
4.
|
| 17 |
-
-
|
| 18 |
-
|
| 19 |
-
4.
|
| 20 |
-
5.
|
| 21 |
-
6.
|
| 22 |
-
|
| 23 |
-
-3.
|
| 24 |
-
|
| 25 |
-
8.
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
-
|
| 30 |
-
-1.
|
| 31 |
-
-2.
|
| 32 |
-
-3.
|
| 33 |
-
-
|
| 34 |
-
-
|
| 35 |
-
-5.
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
0.
|
| 41 |
-
-1.
|
| 42 |
-
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
-
|
| 46 |
-
-
|
| 47 |
-
6.
|
| 48 |
-
|
| 49 |
-
-3.
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-6.
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
@@ -96,7 +96,7 @@
|
|
| 96 |
1 34 1 0
|
| 97 |
2 35 1 0
|
| 98 |
5 36 1 0
|
| 99 |
-
7 37 1
|
| 100 |
8 38 1 0
|
| 101 |
8 39 1 0
|
| 102 |
9 40 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
1.1347 1.7828 2.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.1068 2.2814 2.9853 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.2608 1.8536 2.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.2290 0.9340 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.0399 0.4237 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.5526 0.4803 0.5975 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.3883 -0.2334 -0.7988 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.6693 3.8075 -0.2521 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
2.4275 0.2791 1.1331 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
7.5565 -2.4147 -1.1036 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.8492 0.7337 -1.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.3167 -1.0955 -0.1177 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-3.3232 2.5938 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.7057 0.5179 1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.7468 -0.2672 0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.3066 -1.7847 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.6491 -1.6626 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
6.0861 -0.1443 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.2175 -0.4959 1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
9.6758 -3.0001 -1.4393 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
8.8892 -2.2023 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
7.0681 -0.8411 0.5923 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
4.0381 1.2710 2.5099 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1.2179 0.8455 1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-2.4347 2.3304 2.7785 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.4299 1.6377 0.4477 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-2.7989 2.2491 -2.1146 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-3.5722 -1.0422 -1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.3310 -2.3333 -1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.3669 -3.1070 -2.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-5.6629 -2.6039 -2.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-5.9209 -1.3273 -1.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.8850 -0.5523 -1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
2.0139 2.1398 3.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.1835 3.0004 3.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.1422 -0.3236 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-1.6119 -0.9963 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-3.5313 4.3353 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.3891 -0.3943 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-1.7735 0.2286 -2.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-0.8313 1.0465 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
4.9950 -2.4506 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
6.4122 0.5184 2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.6219 -1.4095 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-3.3263 -0.0512 2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-4.2274 -0.7851 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
9.2120 -1.1685 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
9.0306 -2.5146 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-3.6758 2.0720 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-2.3279 -2.7546 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-4.1607 -4.1018 -2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-6.4708 -3.2024 -2.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-6.9315 -0.9273 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-5.1358 0.4389 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
|
|
| 96 |
1 34 1 0
|
| 97 |
2 35 1 0
|
| 98 |
5 36 1 0
|
| 99 |
+
7 37 1 1
|
| 100 |
8 38 1 0
|
| 101 |
8 39 1 0
|
| 102 |
9 40 1 0
|
6jse/6jse_input_conf_7.sdf
CHANGED
|
@@ -2,61 +2,61 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
-
|
| 7 |
-
-1.
|
| 8 |
-
-1.
|
| 9 |
-
|
| 10 |
-
-2.
|
| 11 |
-
-
|
| 12 |
-
-1.
|
| 13 |
-
2.
|
| 14 |
-
|
| 15 |
-
-
|
| 16 |
-
|
| 17 |
-
-1.
|
| 18 |
-
3.
|
| 19 |
-
4.
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
5.
|
| 23 |
-
-3.
|
| 24 |
-
|
| 25 |
-
|
| 26 |
-
6.
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
-
|
| 30 |
-
-1.
|
| 31 |
-
-1.
|
| 32 |
-
-
|
| 33 |
-
-4.
|
| 34 |
-
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
0.
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
-3.
|
| 46 |
-
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
8.
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
@@ -66,7 +66,7 @@
|
|
| 66 |
4 6 1 0
|
| 67 |
24 5 2 0
|
| 68 |
6 7 1 0
|
| 69 |
-
6 19 1
|
| 70 |
6 26 1 0
|
| 71 |
7 11 1 0
|
| 72 |
7 28 1 0
|
|
@@ -96,7 +96,7 @@
|
|
| 96 |
1 34 1 0
|
| 97 |
2 35 1 0
|
| 98 |
5 36 1 0
|
| 99 |
-
7 37 1
|
| 100 |
8 38 1 0
|
| 101 |
8 39 1 0
|
| 102 |
9 40 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.3194 0.4392 2.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.0035 0.7929 2.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.8655 1.1366 1.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.4396 1.1452 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.0947 0.7724 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.3679 1.4786 -0.6253 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.7924 0.1451 -1.3452 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.4299 3.5973 -3.4241 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
2.0978 0.0799 0.9950 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
7.8118 -1.3396 -0.9853 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-3.5399 0.4197 -2.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.3607 -0.4416 -0.2862 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-1.7961 2.5011 -2.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.1399 -0.3024 1.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.3994 -0.5831 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.5342 -0.7082 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.6853 -1.0962 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
5.5475 -0.9704 1.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.5727 2.3706 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
9.9556 -1.9306 -1.0406 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
8.9179 -1.7220 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
6.7177 -1.2364 1.1085 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.1199 -0.4254 3.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
0.7848 0.4253 1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.1252 1.4481 2.2245 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-1.5685 2.3007 -1.5432 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-2.5204 1.2968 -3.8651 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-3.5634 -0.8443 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-4.9481 -0.7535 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-5.6100 -1.6754 0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.9008 -2.7030 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-3.5283 -2.8117 0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-2.8654 -1.8923 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
0.9575 0.1785 3.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.3725 0.7975 3.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.2679 0.7518 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-1.8713 -0.3835 -1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-1.6770 3.5112 -4.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.3393 0.1155 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.4556 0.9980 -2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-3.8452 -0.5246 -3.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
5.5316 -0.6020 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
5.5631 -1.0789 2.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.2403 3.2566 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-4.1072 2.7449 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-4.3068 1.8517 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
9.2175 -0.9248 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
8.7340 -2.6645 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-1.2027 3.1476 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-5.5388 0.0367 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-6.6823 -1.5886 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-5.4173 -3.4171 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-2.9706 -3.6115 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-1.7908 -2.0012 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
|
|
| 66 |
4 6 1 0
|
| 67 |
24 5 2 0
|
| 68 |
6 7 1 0
|
| 69 |
+
6 19 1 1
|
| 70 |
6 26 1 0
|
| 71 |
7 11 1 0
|
| 72 |
7 28 1 0
|
|
|
|
| 96 |
1 34 1 0
|
| 97 |
2 35 1 0
|
| 98 |
5 36 1 0
|
| 99 |
+
7 37 1 6
|
| 100 |
8 38 1 0
|
| 101 |
8 39 1 0
|
| 102 |
9 40 1 0
|
6jse/6jse_input_conf_8.sdf
CHANGED
|
@@ -2,61 +2,61 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
0.
|
| 6 |
-
-0.
|
| 7 |
-
-1.
|
| 8 |
-
-1.
|
| 9 |
-
-0.
|
| 10 |
-
-2.
|
| 11 |
-
-3.
|
| 12 |
-
-4.
|
| 13 |
-
2.
|
| 14 |
-
7.
|
| 15 |
-
-4.
|
| 16 |
-
4.
|
| 17 |
-
-4.
|
| 18 |
-
|
| 19 |
-
4.
|
| 20 |
-
5.
|
| 21 |
-
6.
|
| 22 |
-
|
| 23 |
-
-1.
|
| 24 |
-
|
| 25 |
-
8.
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
0.
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
-5.
|
| 32 |
-
-
|
| 33 |
-
-2.
|
| 34 |
-
-
|
| 35 |
-
-
|
| 36 |
-
-2.
|
| 37 |
-
-
|
| 38 |
-
1.
|
| 39 |
-
-0.
|
| 40 |
-
0.
|
| 41 |
-
-3.
|
| 42 |
-
-3.
|
| 43 |
-
-
|
| 44 |
-
|
| 45 |
-
-5.
|
| 46 |
-
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
-1.
|
| 50 |
-
-1.
|
| 51 |
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-2.
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.4574 -0.1696 2.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.8830 -0.2527 3.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.8492 -0.5857 2.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.5197 -0.8553 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.1566 -0.7562 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.6271 -1.2086 -0.1963 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.5779 0.0261 -0.4179 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-4.9812 -3.9475 0.2259 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
2.1566 -0.3416 0.9533 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
7.8784 -0.1393 -1.4542 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-4.8212 -0.3464 -1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.3834 -0.3776 -0.4841 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-4.6267 -2.7183 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.2960 -0.0226 1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.5310 -0.0438 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.5398 -0.3780 -1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.7743 -0.0576 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
5.7639 0.2611 1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.0501 -1.7519 -1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
8.6883 1.9379 -1.1573 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
8.9733 0.6227 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
6.9148 0.2513 0.6687 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.3747 0.2587 2.8575 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
0.8307 -0.4159 1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.1264 -0.6223 2.5665 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.3672 -2.3318 0.3734 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-5.8402 -1.6043 -0.4398 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.8752 1.2608 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-2.4132 2.2585 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-1.7555 3.3914 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-1.5537 3.5509 -1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-2.0112 2.5784 -2.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-2.6677 1.4427 -2.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
1.1831 0.0942 3.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.1826 -0.0547 4.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.1589 -0.9309 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.9698 0.3428 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-5.9775 -3.9916 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.3271 -0.5366 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.5664 -0.7076 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-5.4551 0.5366 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
5.4537 -0.6453 -2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
5.8665 0.5209 2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.8383 -2.0923 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-1.4515 -1.0106 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-1.4062 -2.6238 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
9.8500 0.3850 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
9.2270 0.4323 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-2.7946 -3.1241 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-2.5616 2.1636 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-1.4031 4.1499 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-1.0440 4.4343 -2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-1.8579 2.7049 -3.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-3.0062 0.7068 -3.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
6jse/6jse_input_conf_9.sdf
CHANGED
|
@@ -2,61 +2,61 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
|
| 7 |
-
-
|
| 8 |
-
-1.
|
| 9 |
-
|
| 10 |
-
-2.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
2.
|
| 14 |
-
7.
|
| 15 |
-
-
|
| 16 |
-
4.
|
| 17 |
-
-
|
| 18 |
-
3.
|
| 19 |
-
4.
|
| 20 |
-
5.
|
| 21 |
-
6.
|
| 22 |
-
|
| 23 |
-
-2.
|
| 24 |
-
|
| 25 |
-
8.
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
-
|
| 30 |
-
-3.
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
0.
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
|
| 45 |
-
-1.
|
| 46 |
-
-2.
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
@@ -96,7 +96,7 @@
|
|
| 96 |
1 34 1 0
|
| 97 |
2 35 1 0
|
| 98 |
5 36 1 0
|
| 99 |
-
7 37 1
|
| 100 |
8 38 1 0
|
| 101 |
8 39 1 0
|
| 102 |
9 40 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.4250 1.1030 2.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.9164 1.3536 3.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.9119 0.6446 2.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.6094 -0.3564 1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.2438 -0.6366 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.7275 -0.9922 0.5456 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.2481 0.0776 -0.4878 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-5.8847 -1.7992 2.2292 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
2.0922 -0.1625 1.4473 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
7.6464 -1.2941 -1.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-4.5441 -0.3776 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.3496 -1.1592 0.4865 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-5.1220 -1.3120 1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.1386 0.7312 1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.3650 0.1742 0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.4716 -1.5921 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.5271 -0.7427 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
5.4267 1.0166 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.2702 -2.3023 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
7.3365 -0.5932 -3.1849 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
8.1614 -0.4676 -2.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
6.5369 0.5776 -0.1907 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.1121 1.8916 1.8124 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
0.7662 0.1122 1.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.1855 0.9904 2.5779 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.7882 -1.4201 1.4439 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-5.9041 -0.5158 0.0003 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.1927 0.5361 -1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-1.9646 -0.1168 -2.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-0.9733 0.3352 -3.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-0.1953 1.4437 -3.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-0.4095 2.1046 -2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-1.4044 1.6618 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
1.1869 1.6851 3.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.1949 2.1213 3.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.0545 -1.3760 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.5208 0.9894 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-6.8445 -1.5806 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.2752 -1.0007 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.8515 0.3529 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-4.4342 -1.3262 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
5.5135 -2.6467 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
5.4088 2.0758 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-1.8846 -3.0254 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-1.4824 -2.1357 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-3.1008 -2.8039 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
8.2697 0.5965 -1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
9.1439 -0.8552 -2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-3.4997 -1.8915 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-2.5438 -0.9885 -3.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-0.8075 -0.1732 -4.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
0.5746 1.7909 -3.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
0.1932 2.9693 -1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-1.5527 2.2062 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
|
|
| 96 |
1 34 1 0
|
| 97 |
2 35 1 0
|
| 98 |
5 36 1 0
|
| 99 |
+
7 37 1 1
|
| 100 |
8 38 1 0
|
| 101 |
8 39 1 0
|
| 102 |
9 40 1 0
|
6jsf/6jsf_input_conf_0.sdf
CHANGED
|
@@ -2,61 +2,61 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
|
| 7 |
-
-1.
|
| 8 |
-
-1.
|
| 9 |
-
-0.
|
| 10 |
-
-2.
|
| 11 |
-
-
|
| 12 |
-
-2.
|
| 13 |
-
2.
|
| 14 |
-
7.
|
| 15 |
-
-4.
|
| 16 |
-
4.
|
| 17 |
-
-
|
| 18 |
-
2.
|
| 19 |
-
3.
|
| 20 |
-
|
| 21 |
-
6.
|
| 22 |
-
4.
|
| 23 |
-
-2.
|
| 24 |
-
9.
|
| 25 |
-
|
| 26 |
-
5.
|
| 27 |
-
1.
|
| 28 |
-
|
| 29 |
-
-2.
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
-
|
| 35 |
-
-
|
| 36 |
-
-2.
|
| 37 |
-
-2.
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
-0.
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
-
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-1.
|
| 59 |
-
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
@@ -66,7 +66,7 @@
|
|
| 66 |
4 6 1 0
|
| 67 |
24 5 2 0
|
| 68 |
6 7 1 0
|
| 69 |
-
6 19 1
|
| 70 |
6 26 1 0
|
| 71 |
7 11 1 0
|
| 72 |
7 28 1 0
|
|
@@ -96,7 +96,7 @@
|
|
| 96 |
1 34 1 0
|
| 97 |
2 35 1 0
|
| 98 |
5 36 1 0
|
| 99 |
-
7 37 1
|
| 100 |
8 38 1 0
|
| 101 |
8 39 1 0
|
| 102 |
9 40 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
1.1649 2.7938 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.0164 3.5595 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.2265 3.0489 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.3725 1.7634 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.1823 1.0296 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.7489 1.1799 0.8143 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.8685 -0.3625 0.5274 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-6.0847 2.4299 0.0122 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
2.2731 0.8073 0.4167 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
7.7513 -2.0870 0.8660 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-4.2503 -0.9185 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.7893 -0.0315 0.4102 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-5.1469 1.5553 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.4512 -0.4537 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
3.8743 -0.8992 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
6.0678 -0.4891 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.4233 -1.7380 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
4.2280 -2.1457 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.8721 1.4584 2.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
9.3284 -3.5969 1.2908 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
7.9877 -3.3805 1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
5.5126 -2.5930 1.4350 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
1.5941 -1.1917 1.4261 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1.0753 1.5231 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-2.2915 3.8507 -0.2949 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.8388 1.9080 0.1657 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-5.6473 -0.1051 0.1078 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.4241 -0.8599 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-2.7661 -0.2133 -2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-2.3345 -0.7105 -3.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-1.5561 -1.8627 -3.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-1.2097 -2.5221 -2.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-1.6416 -2.0274 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
2.1249 3.2075 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
0.0801 4.5569 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.2460 0.0502 1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.1863 -0.8532 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-5.6872 3.3675 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
3.1329 1.2468 0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.3101 -1.9865 0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-4.4030 -0.8503 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
6.8160 0.1799 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
3.4896 -2.8248 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.1179 0.9065 2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-2.7357 2.5248 2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-3.8565 1.1858 2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
7.4819 -4.1598 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
7.7330 -3.4352 2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-3.6861 2.9110 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-3.3779 0.6844 -2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-2.6136 -0.1958 -4.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-1.2245 -2.2473 -4.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-0.6037 -3.4232 -2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-1.3515 -2.5621 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
|
|
| 66 |
4 6 1 0
|
| 67 |
24 5 2 0
|
| 68 |
6 7 1 0
|
| 69 |
+
6 19 1 1
|
| 70 |
6 26 1 0
|
| 71 |
7 11 1 0
|
| 72 |
7 28 1 0
|
|
|
|
| 96 |
1 34 1 0
|
| 97 |
2 35 1 0
|
| 98 |
5 36 1 0
|
| 99 |
+
7 37 1 1
|
| 100 |
8 38 1 0
|
| 101 |
8 39 1 0
|
| 102 |
9 40 1 0
|
6jsf/6jsf_input_conf_1.sdf
CHANGED
|
@@ -2,61 +2,61 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
0.
|
| 6 |
-
-0.
|
| 7 |
-
-
|
| 8 |
-
-1.
|
| 9 |
-
|
| 10 |
-
-2.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
|
| 14 |
-
7.
|
| 15 |
-
-
|
| 16 |
-
4.
|
| 17 |
-
-
|
| 18 |
-
|
| 19 |
-
4.
|
| 20 |
-
5.
|
| 21 |
-
6.
|
| 22 |
-
|
| 23 |
-
-
|
| 24 |
-
|
| 25 |
-
8.
|
| 26 |
-
6.
|
| 27 |
-
2.
|
| 28 |
-
0.
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
|
| 39 |
-
-1.
|
| 40 |
-
0.
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
-
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-3.
|
| 58 |
-
-1.
|
| 59 |
-
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
@@ -66,7 +66,7 @@
|
|
| 66 |
4 6 1 0
|
| 67 |
24 5 2 0
|
| 68 |
6 7 1 0
|
| 69 |
-
6 19 1
|
| 70 |
6 26 1 0
|
| 71 |
7 11 1 0
|
| 72 |
7 28 1 0
|
|
@@ -96,7 +96,7 @@
|
|
| 96 |
1 34 1 0
|
| 97 |
2 35 1 0
|
| 98 |
5 36 1 0
|
| 99 |
-
7 37 1
|
| 100 |
8 38 1 0
|
| 101 |
8 39 1 0
|
| 102 |
9 40 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.1687 0.0737 2.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.1593 0.3748 2.9326 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.0073 0.8685 1.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.5695 1.0796 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.2161 0.7641 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.5037 1.6012 -0.4844 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.2442 0.4623 -1.2809 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.3335 2.9442 -3.1422 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
1.9752 -0.0024 0.9586 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
7.7405 -1.0147 -1.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-2.3007 -0.2910 -2.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.2645 -0.2881 -0.3481 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-1.2057 2.1595 -2.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.0090 -0.5001 1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.2846 -0.6421 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.4518 -0.4347 -0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.5986 -0.9089 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
5.4283 -1.1158 1.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.5650 2.5992 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
9.8954 -1.5561 -1.2274 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
8.8410 -1.5015 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
6.6125 -1.2604 0.9451 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.9700 -0.8184 2.9113 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
0.6521 0.2680 1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.2728 1.1196 2.2998 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-1.7079 2.4305 -1.3921 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-1.6789 0.7824 -3.5403 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-4.0570 -0.5194 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-5.4427 -0.3296 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-6.2155 -1.2080 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-5.6174 -2.2926 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-4.2471 -2.5004 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-3.4724 -1.6235 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
0.7974 -0.3070 3.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.5445 0.2235 3.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.1813 0.9085 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.9784 0.9580 -1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.1122 2.5531 -4.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.2338 0.1947 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-2.8305 -1.1155 -2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-1.4491 -0.7353 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
5.4640 -0.1584 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
5.4290 -1.3937 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-4.3361 2.1222 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-4.0866 3.1017 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-3.0980 3.3845 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
8.6662 -2.5179 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
9.1154 -0.8182 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-1.2768 3.2468 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-5.9374 0.5094 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-7.2855 -1.0437 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-6.2184 -2.9746 1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-3.7781 -3.3457 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-2.4044 -1.8165 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
|
|
| 66 |
4 6 1 0
|
| 67 |
24 5 2 0
|
| 68 |
6 7 1 0
|
| 69 |
+
6 19 1 1
|
| 70 |
6 26 1 0
|
| 71 |
7 11 1 0
|
| 72 |
7 28 1 0
|
|
|
|
| 96 |
1 34 1 0
|
| 97 |
2 35 1 0
|
| 98 |
5 36 1 0
|
| 99 |
+
7 37 1 6
|
| 100 |
8 38 1 0
|
| 101 |
8 39 1 0
|
| 102 |
9 40 1 0
|
6jsf/6jsf_input_conf_2.sdf
CHANGED
|
@@ -2,61 +2,61 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
0.
|
| 6 |
-
-
|
| 7 |
-
-1.
|
| 8 |
-
-1.
|
| 9 |
-
-0.
|
| 10 |
-
-2.
|
| 11 |
-
-3.
|
| 12 |
-
-
|
| 13 |
-
|
| 14 |
-
7.
|
| 15 |
-
-2.
|
| 16 |
-
4.
|
| 17 |
-
-1.
|
| 18 |
-
2.
|
| 19 |
-
4.
|
| 20 |
-
5.
|
| 21 |
-
6.
|
| 22 |
-
4.
|
| 23 |
-
-3.
|
| 24 |
-
|
| 25 |
-
8.
|
| 26 |
-
6.
|
| 27 |
-
2.
|
| 28 |
-
0.
|
| 29 |
-
-3.
|
| 30 |
-
-1.
|
| 31 |
-
-1.
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
|
| 39 |
-
-1.
|
| 40 |
-
0.
|
| 41 |
-
-4.
|
| 42 |
-
-0.
|
| 43 |
-
-0.
|
| 44 |
-
|
| 45 |
-
-
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
-
|
| 50 |
-
-4.
|
| 51 |
-
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-1.
|
| 55 |
-
-2.
|
| 56 |
-
-3.
|
| 57 |
-
-6.
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
@@ -66,7 +66,7 @@
|
|
| 66 |
4 6 1 0
|
| 67 |
24 5 2 0
|
| 68 |
6 7 1 0
|
| 69 |
-
6 19 1
|
| 70 |
6 26 1 0
|
| 71 |
7 11 1 0
|
| 72 |
7 28 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.1716 0.4901 2.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.1554 0.8084 3.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.0204 1.1638 2.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.5931 1.2247 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.2390 0.8912 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.5320 1.5905 -0.4471 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.1151 0.3247 -1.1843 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.0535 3.3809 -3.3397 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
1.9831 0.1671 1.2869 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
7.9818 -1.3598 0.7509 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-2.1866 -0.1890 -2.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.5343 -0.5167 1.5367 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-1.5905 2.4150 -2.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.6573 0.0410 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.0875 -0.3436 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.8427 -0.8685 1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.6629 -1.0492 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
4.9078 -0.5084 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.7243 2.4856 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
8.1361 -3.2233 -0.4992 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
8.6069 -1.9540 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
6.2175 -0.8563 -0.7399 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.2024 0.1979 -1.0388 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
0.6392 0.5196 1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.2861 1.4403 2.3939 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-1.7577 2.4654 -1.3396 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-2.0839 1.0358 -3.6087 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-3.5778 -0.8099 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-2.7021 -1.8075 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-3.1549 -2.8228 1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.4889 -2.8607 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-5.3724 -1.8845 0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.9217 -0.8684 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
0.8258 0.2084 3.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.5303 0.7734 4.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.1214 0.9306 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-4.0282 0.6483 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.7922 4.1329 -2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.5488 -0.0503 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-1.1812 -0.4220 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-2.5869 -1.1074 -2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
6.2274 -1.0059 2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
4.5395 -0.3635 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.3833 3.3493 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-4.2556 2.8835 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-4.4645 1.9463 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
8.4720 -1.4023 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
9.6799 -2.0200 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-1.4195 3.3038 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-1.6516 -1.8075 -0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-2.4629 -3.5844 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-4.8406 -3.6513 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-6.4154 -1.9136 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-5.6363 -0.1216 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
|
|
| 66 |
4 6 1 0
|
| 67 |
24 5 2 0
|
| 68 |
6 7 1 0
|
| 69 |
+
6 19 1 1
|
| 70 |
6 26 1 0
|
| 71 |
7 11 1 0
|
| 72 |
7 28 1 0
|
6jsf/6jsf_input_conf_3.sdf
CHANGED
|
@@ -2,61 +2,61 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
0.
|
| 6 |
-
-0.
|
| 7 |
-
-1.
|
| 8 |
-
-1.
|
| 9 |
-
|
| 10 |
-
-
|
| 11 |
-
-3.
|
| 12 |
-
-
|
| 13 |
-
|
| 14 |
-
|
| 15 |
-
-
|
| 16 |
-
|
| 17 |
-
-
|
| 18 |
-
3.
|
| 19 |
-
4.
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
5.
|
| 23 |
-
-
|
| 24 |
-
8.
|
| 25 |
-
|
| 26 |
-
6.
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
-2.
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
1.
|
| 39 |
-
-
|
| 40 |
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-0.
|
| 44 |
-
|
| 45 |
-
-
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
-3.
|
| 56 |
-
-5.
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.5095 2.1950 2.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.6992 2.8499 2.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.8235 2.5087 1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.7963 1.5055 0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.5553 0.8740 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.0719 1.1798 -0.0269 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.0304 0.1063 -1.1853 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.1497 4.2654 -1.9677 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
1.7702 0.4964 1.0132 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
6.7773 -2.7960 -0.6158 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-2.0873 0.4734 -2.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.6139 -1.1194 0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.9112 3.0297 -1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.0144 0.6215 1.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.0320 -0.2937 1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
4.5803 -1.9304 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
5.8905 -1.9266 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
5.3390 -0.2890 1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-4.2107 0.7721 0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
8.8482 -3.6002 -0.7257 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
8.0790 -2.6943 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
6.2986 -1.1074 0.9687 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.3343 1.3705 2.5169 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
0.5918 1.2040 1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-2.9544 3.1890 1.9958 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.5262 2.4148 -0.6691 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-1.7560 2.2187 -2.6970 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.9166 -1.3928 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.3673 -2.3096 -1.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-3.2867 -3.6890 -1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-2.7558 -4.1855 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-2.3120 -3.3015 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-2.3932 -1.9196 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
1.3671 2.4883 2.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.7705 3.6346 3.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.4551 0.0966 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-4.0405 0.1784 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-2.5637 4.5084 -2.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
1.7327 -0.1988 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-2.4944 0.0560 -3.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-1.1124 -0.0115 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
4.2760 -2.5967 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
5.6564 0.3731 2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.9131 -0.0413 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-5.1085 0.4535 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-4.5313 1.6011 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
8.5182 -1.7054 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
8.0927 -2.9699 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-3.9495 3.0963 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-3.7980 -1.9542 -2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-3.6431 -4.3733 -2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-2.6941 -5.2580 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-1.9045 -3.6870 1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-2.0427 -1.2858 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
6jsf/6jsf_input_conf_4.sdf
CHANGED
|
@@ -2,61 +2,61 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
|
| 7 |
-
-1.
|
| 8 |
-
-1.
|
| 9 |
-
|
| 10 |
-
-2.
|
| 11 |
-
-3.
|
| 12 |
-
-
|
| 13 |
-
2.
|
| 14 |
-
|
| 15 |
-
-
|
| 16 |
-
4.
|
| 17 |
-
-
|
| 18 |
-
|
| 19 |
-
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
|
| 23 |
-
-
|
| 24 |
-
|
| 25 |
-
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
-2.
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
-
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
-
|
| 50 |
-
-2.
|
| 51 |
-
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.3722 -2.1764 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.0134 -2.3010 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.8023 -1.2319 0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.2505 -0.0020 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.1647 0.0879 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.0627 1.2160 -0.4778 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.6242 1.1449 -0.7171 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.1792 1.4037 -4.0583 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
2.3634 -0.7629 0.5179 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
8.4336 0.5521 0.4626 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-4.0542 0.1253 -1.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.8146 0.2290 0.3361 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-1.7415 1.0301 -2.9649 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.3580 -1.6382 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.7260 -1.0582 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
6.0840 0.7020 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
7.2051 -0.0561 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
5.8425 -1.8108 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.7758 2.4003 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
9.4458 -0.9316 -0.8927 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
9.4973 -0.3830 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
7.1070 -1.3205 1.0287 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.2207 -2.7769 1.3423 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
0.9748 -0.9787 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.1216 -1.4379 0.3445 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-1.5033 1.6351 -1.7760 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-2.8272 -0.3210 -3.0526 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-4.6172 1.1710 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-5.9124 1.6750 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-6.8719 1.7339 1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-6.5593 1.2880 2.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-5.2892 0.7848 2.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.3283 0.7276 1.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
0.9486 -3.0344 1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.4906 -3.2374 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.6513 1.0141 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.8299 2.1212 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.5702 2.2004 -3.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.7094 0.1417 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.9205 0.5252 -2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-4.4102 -0.8069 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
6.1857 1.7229 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
5.7563 -2.8311 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-0.7248 2.7132 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-2.3612 3.2878 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-2.0018 2.1460 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
9.4951 -1.1660 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
10.4404 0.1654 0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-0.7595 2.3172 -1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-6.1882 2.0338 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-7.8632 2.1258 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-7.3036 1.3284 3.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-5.0422 0.4291 3.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-3.3578 0.3197 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
6jsf/6jsf_input_conf_5.sdf
CHANGED
|
@@ -2,61 +2,61 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
0.
|
| 6 |
-
-0.
|
| 7 |
-
-1.
|
| 8 |
-
-1.
|
| 9 |
-
-0.
|
| 10 |
-
-2.
|
| 11 |
-
-3.
|
| 12 |
-
-5.
|
| 13 |
-
|
| 14 |
-
|
| 15 |
-
-4.
|
| 16 |
-
|
| 17 |
-
-
|
| 18 |
-
3.
|
| 19 |
-
4.
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
5.
|
| 23 |
-
-
|
| 24 |
-
|
| 25 |
-
|
| 26 |
-
6.
|
| 27 |
-
3.
|
| 28 |
-
0.
|
| 29 |
-
-2.
|
| 30 |
-
-3.
|
| 31 |
-
-5.
|
| 32 |
-
-2.
|
| 33 |
-
-2.
|
| 34 |
-
-1.
|
| 35 |
-
-
|
| 36 |
-
-1.
|
| 37 |
-
-
|
| 38 |
-
1.
|
| 39 |
-
-
|
| 40 |
-
|
| 41 |
-
-
|
| 42 |
-
-6.
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
-4.
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
-
|
| 50 |
-
-2.
|
| 51 |
-
|
| 52 |
-
8.
|
| 53 |
-
|
| 54 |
-
-2.
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
|
| 58 |
-
-1.
|
| 59 |
-
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
@@ -66,7 +66,7 @@
|
|
| 66 |
4 6 1 0
|
| 67 |
24 5 2 0
|
| 68 |
6 7 1 0
|
| 69 |
-
6 19 1
|
| 70 |
6 26 1 0
|
| 71 |
7 11 1 0
|
| 72 |
7 28 1 0
|
|
@@ -96,7 +96,7 @@
|
|
| 96 |
1 34 1 0
|
| 97 |
2 35 1 0
|
| 98 |
5 36 1 0
|
| 99 |
-
7 37 1
|
| 100 |
8 38 1 0
|
| 101 |
8 39 1 0
|
| 102 |
9 40 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.9286 2.5959 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.2445 3.2721 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.4699 2.7723 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.5762 1.6060 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.3628 0.9735 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.9405 0.9791 0.7801 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.4894 0.0010 -0.3262 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-5.7404 3.3729 0.9006 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
2.0041 0.6739 0.6309 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
6.7440 -3.0944 1.9848 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-4.1026 0.7611 -1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.8147 -0.9749 1.6606 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-5.0224 2.4106 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.2011 0.6382 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.1676 -0.3501 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
4.7267 -1.8700 2.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
5.8977 -2.1732 1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
5.3365 -0.6502 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.8525 0.1995 2.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
8.3170 -4.6313 1.6500 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
7.6575 -3.6180 1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
6.2257 -1.5766 0.2520 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.4862 1.2601 -1.0744 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
0.8739 1.4363 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-2.5596 3.4370 -0.7743 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.8959 2.0353 1.0733 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-5.5975 1.6396 -0.9919 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.4957 -1.0698 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-2.5333 -2.3544 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-1.6213 -3.3369 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-0.6597 -3.0503 -1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-0.6137 -1.7861 -2.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-1.5279 -0.8085 -1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
1.8676 2.9969 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.2168 4.1817 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.3760 0.0453 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-4.3247 -0.5602 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-6.5336 3.4708 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
1.9048 -0.0682 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-3.4064 1.4734 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-4.3989 0.0657 -2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
4.4864 -2.3590 3.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
5.5940 -0.1593 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.4492 0.8287 2.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-3.8482 -0.1266 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-2.2304 -0.6929 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
7.1494 -4.0522 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
8.3987 -2.8697 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-3.6755 2.6393 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-3.2744 -2.6090 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-1.6636 -4.3284 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
0.0500 -3.8177 -1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
0.1353 -1.5551 -2.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-1.4559 0.1694 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
|
|
| 66 |
4 6 1 0
|
| 67 |
24 5 2 0
|
| 68 |
6 7 1 0
|
| 69 |
+
6 19 1 1
|
| 70 |
6 26 1 0
|
| 71 |
7 11 1 0
|
| 72 |
7 28 1 0
|
|
|
|
| 96 |
1 34 1 0
|
| 97 |
2 35 1 0
|
| 98 |
5 36 1 0
|
| 99 |
+
7 37 1 1
|
| 100 |
8 38 1 0
|
| 101 |
8 39 1 0
|
| 102 |
9 40 1 0
|
6jsf/6jsf_input_conf_6.sdf
CHANGED
|
@@ -2,61 +2,61 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
-0.
|
| 7 |
-
-1.
|
| 8 |
-
-1.
|
| 9 |
-
|
| 10 |
-
-2.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
2.
|
| 14 |
-
7.
|
| 15 |
-
-
|
| 16 |
-
4.
|
| 17 |
-
-4.
|
| 18 |
-
2.
|
| 19 |
-
|
| 20 |
-
5.
|
| 21 |
-
6.
|
| 22 |
-
4.
|
| 23 |
-
-
|
| 24 |
-
|
| 25 |
-
8.
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
-2.
|
| 30 |
-
-3.
|
| 31 |
-
-
|
| 32 |
-
-2.
|
| 33 |
-
-2.
|
| 34 |
-
-2.
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
1.
|
| 39 |
-
-
|
| 40 |
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
-3.
|
| 46 |
-
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-3.
|
| 55 |
-
-
|
| 56 |
-
-1.
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
@@ -66,7 +66,7 @@
|
|
| 66 |
4 6 1 0
|
| 67 |
24 5 2 0
|
| 68 |
6 7 1 0
|
| 69 |
-
6 19 1
|
| 70 |
6 26 1 0
|
| 71 |
7 11 1 0
|
| 72 |
7 28 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
1.0150 1.9780 -1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.1590 2.6511 -1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.3159 2.4330 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.3467 1.5482 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.1389 0.8737 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.6391 1.2920 0.7502 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.5952 0.2286 0.0932 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-4.8903 4.2423 0.7874 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
2.2511 0.4307 -0.2302 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
7.7530 -2.3482 0.5350 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-4.4692 0.8256 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.7324 -0.5002 -0.2864 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-4.4975 3.0398 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.5457 -0.4561 0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
3.9471 -0.9628 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.9981 -0.9925 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.4657 -1.8869 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
4.4071 -1.8670 1.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.3161 0.8095 2.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
8.5340 -1.7912 2.5696 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
8.2835 -2.8489 1.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
5.6753 -2.3565 1.6622 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
1.8027 -0.8322 1.6869 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1.0350 1.0830 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-2.4134 3.1020 -1.5208 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.2962 2.5821 0.9772 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-5.6110 2.0330 -0.3181 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.9098 -1.0605 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-2.8965 -2.1819 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-2.2710 -3.3676 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-1.6529 -3.4543 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-1.6629 -2.3566 -2.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-2.2885 -1.1697 -1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
1.9067 2.1618 -2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.1859 3.3472 -2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.1231 0.1482 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-4.3050 -0.0919 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-4.1737 4.7444 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
3.0357 0.6251 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-5.0782 0.0442 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-3.8876 1.2894 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
6.6432 -0.6465 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
3.7704 -2.2288 2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-1.6270 1.4977 2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-3.2280 0.7698 2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-1.8700 -0.1885 2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
9.2415 -3.3291 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
7.6441 -3.5813 2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-2.6911 3.2745 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-3.3751 -2.1443 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-2.2672 -4.2242 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-1.1657 -4.3771 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-1.1817 -2.4225 -2.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-2.2711 -0.3323 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
|
|
| 66 |
4 6 1 0
|
| 67 |
24 5 2 0
|
| 68 |
6 7 1 0
|
| 69 |
+
6 19 1 1
|
| 70 |
6 26 1 0
|
| 71 |
7 11 1 0
|
| 72 |
7 28 1 0
|
6jsf/6jsf_input_conf_7.sdf
CHANGED
|
@@ -2,61 +2,61 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
-
|
| 7 |
-
-2.
|
| 8 |
-
-1.
|
| 9 |
-
-0.
|
| 10 |
-
-2.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
|
| 14 |
-
|
| 15 |
-
-1.
|
| 16 |
-
|
| 17 |
-
-
|
| 18 |
-
|
| 19 |
-
4.
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
5.
|
| 23 |
-
-
|
| 24 |
-
|
| 25 |
-
|
| 26 |
-
6.
|
| 27 |
-
|
| 28 |
-
0.
|
| 29 |
-
-3.
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-2.
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-0.
|
| 44 |
-
|
| 45 |
-
-
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
|
| 52 |
-
8.
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-2.
|
| 59 |
-
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
@@ -96,7 +96,7 @@
|
|
| 96 |
1 34 1 0
|
| 97 |
2 35 1 0
|
| 98 |
5 36 1 0
|
| 99 |
-
7 37 1
|
| 100 |
8 38 1 0
|
| 101 |
8 39 1 0
|
| 102 |
9 40 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
1.0342 2.7781 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.1102 3.5718 0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.3701 2.9799 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.5430 1.5867 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.3658 0.8127 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.9560 0.9463 0.7072 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.9967 -0.5248 0.1426 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-6.1054 2.3614 -0.4481 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
2.0118 0.5157 0.8386 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
6.5613 -3.6898 1.1779 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-4.4210 -1.1003 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.5998 -1.5964 1.0014 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-5.1738 1.4765 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.3589 0.8235 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.2286 -0.3855 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
4.4370 -2.6612 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
5.8223 -2.5362 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
5.6111 -0.2602 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.3880 0.9577 2.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
8.5606 -4.6494 1.3444 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
7.9568 -3.4348 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
6.4397 -1.3346 1.0019 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.8691 1.9349 0.7954 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
0.9152 1.3928 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-2.4391 3.7930 0.6732 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.9032 1.7976 -0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-5.6135 -0.1448 -0.8043 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.3074 -0.8044 -1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-1.6648 -2.0439 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-1.0180 -2.3448 -2.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-1.0095 -1.4174 -3.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-1.6502 -0.1922 -3.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-2.2953 0.1117 -2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
2.0011 3.2709 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.0253 4.6534 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.4286 -0.2687 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.4466 -1.1377 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-5.7370 3.2815 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
1.8166 -0.4848 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.4233 -2.1216 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-4.7974 -1.1841 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
3.9646 -3.6360 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
6.0966 0.7090 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.7472 0.3066 2.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-4.4237 0.6331 2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-3.3277 1.9674 2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
8.3121 -2.9924 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
8.2423 -2.8331 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-3.7938 2.7776 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-1.6643 -2.7927 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-0.5251 -3.3050 -2.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-0.5117 -1.6527 -4.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-1.6572 0.5305 -4.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-2.7923 1.0749 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
|
|
| 96 |
1 34 1 0
|
| 97 |
2 35 1 0
|
| 98 |
5 36 1 0
|
| 99 |
+
7 37 1 1
|
| 100 |
8 38 1 0
|
| 101 |
8 39 1 0
|
| 102 |
9 40 1 0
|
6jsf/6jsf_input_conf_8.sdf
CHANGED
|
@@ -2,61 +2,61 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
0.
|
| 6 |
-
-
|
| 7 |
-
-1.
|
| 8 |
-
-1.
|
| 9 |
-
-0.
|
| 10 |
-
-2.
|
| 11 |
-
-3.
|
| 12 |
-
-
|
| 13 |
-
|
| 14 |
-
7.
|
| 15 |
-
-4.
|
| 16 |
-
4.
|
| 17 |
-
-
|
| 18 |
-
2.
|
| 19 |
-
|
| 20 |
-
5.
|
| 21 |
-
6.
|
| 22 |
-
|
| 23 |
-
-
|
| 24 |
-
9.
|
| 25 |
-
8.
|
| 26 |
-
|
| 27 |
-
2.
|
| 28 |
-
0.
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
-2.
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-2.
|
| 38 |
-
|
| 39 |
-
-1.
|
| 40 |
-
0.
|
| 41 |
-
-4.
|
| 42 |
-
-
|
| 43 |
-
|
| 44 |
-
2.
|
| 45 |
-
-
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
-2.
|
| 50 |
-
-
|
| 51 |
-
|
| 52 |
-
8.
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-1.
|
| 58 |
-
-1.
|
| 59 |
-
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
@@ -66,7 +66,7 @@
|
|
| 66 |
4 6 1 0
|
| 67 |
24 5 2 0
|
| 68 |
6 7 1 0
|
| 69 |
-
6 19 1
|
| 70 |
6 26 1 0
|
| 71 |
7 11 1 0
|
| 72 |
7 28 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.1481 0.6721 2.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.1495 1.0979 3.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.9963 1.4841 2.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.5822 1.4747 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.2708 1.0193 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.5493 1.8943 -0.3910 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.7511 0.8904 -0.4928 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.7983 2.7424 -3.8198 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
1.8774 0.1842 1.1379 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
7.4188 -1.7384 -0.9074 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-4.6736 1.2050 -1.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.0697 -0.5368 -0.1695 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.3888 2.0807 -2.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.9049 -0.2516 1.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.1218 -0.6531 1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.2040 -0.9158 -0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.3312 -1.3852 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
5.2462 -1.1212 1.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.0584 3.3348 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
9.5026 -2.5131 -0.9861 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
8.5024 -2.1999 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
6.3778 -1.4982 1.2021 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.9052 -0.3304 3.1749 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
0.5951 0.6219 1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.2435 1.8567 2.3966 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-1.8267 1.9957 -1.6599 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-3.8676 1.2870 -3.2951 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-3.4235 -0.6065 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-4.1352 -1.4172 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-3.8742 -2.7853 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-2.9006 -3.3690 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-2.1901 -2.5846 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-2.4501 -1.2153 -1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
0.7790 0.3731 3.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.5082 1.1214 4.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.0817 0.9471 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-4.3707 1.0800 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-2.3850 2.6474 -4.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.0983 0.1686 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-5.1676 2.1694 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-5.4781 0.4632 -1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
5.1894 -0.8335 -1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
5.2730 -1.2081 2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.7342 3.3730 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-2.2205 4.0126 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-3.6020 3.7620 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
8.2476 -3.1132 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
8.8819 -1.4190 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-1.0358 2.6332 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-4.9007 -0.9888 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-4.4311 -3.3943 1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-2.6960 -4.4333 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-1.4304 -3.0376 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-1.8721 -0.6404 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
|
|
| 66 |
4 6 1 0
|
| 67 |
24 5 2 0
|
| 68 |
6 7 1 0
|
| 69 |
+
6 19 1 1
|
| 70 |
6 26 1 0
|
| 71 |
7 11 1 0
|
| 72 |
7 28 1 0
|
6jsf/6jsf_input_conf_9.sdf
CHANGED
|
@@ -2,61 +2,61 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
0.
|
| 6 |
-
-
|
| 7 |
-
-1.
|
| 8 |
-
-1.
|
| 9 |
-
|
| 10 |
-
-2.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
|
| 14 |
-
7.
|
| 15 |
-
-
|
| 16 |
-
4.
|
| 17 |
-
-
|
| 18 |
-
|
| 19 |
-
4.
|
| 20 |
-
5.
|
| 21 |
-
6.
|
| 22 |
-
|
| 23 |
-
-
|
| 24 |
-
9.
|
| 25 |
-
8.
|
| 26 |
-
6.
|
| 27 |
-
|
| 28 |
-
0.
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
-
|
| 35 |
-
-3.
|
| 36 |
-
-2.
|
| 37 |
-
-2.
|
| 38 |
-
|
| 39 |
-
-1.
|
| 40 |
-
0.
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
-
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-2.
|
| 52 |
-
8.
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
-4.
|
| 56 |
-
-
|
| 57 |
-
-3.
|
| 58 |
-
-1.
|
| 59 |
-
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
@@ -66,7 +66,7 @@
|
|
| 66 |
4 6 1 0
|
| 67 |
24 5 2 0
|
| 68 |
6 7 1 0
|
| 69 |
-
6 19 1
|
| 70 |
6 26 1 0
|
| 71 |
7 11 1 0
|
| 72 |
7 28 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.2010 0.6632 2.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.0906 1.0985 3.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.9384 1.4805 2.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.5336 1.4457 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.2243 0.9828 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.5104 1.8513 -0.2749 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.7404 0.8814 -0.3162 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.7837 2.4459 -3.8084 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
1.9595 0.1538 1.4064 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
7.7497 -2.0216 0.8219 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-4.6814 1.1946 -1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.4154 -0.8255 1.6328 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.3770 1.9214 -2.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.6581 0.0924 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.0278 -0.4759 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.6706 -1.3369 1.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.4995 -1.4930 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
4.8542 -0.6308 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.9706 3.3149 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
9.7007 -2.6683 -0.0281 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
8.4966 -2.1365 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
6.1107 -1.1433 -0.6386 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.2773 0.4586 -0.8901 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
0.6462 0.6059 1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.1776 1.8753 2.5209 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-1.8081 1.9030 -1.5616 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-3.9148 1.1832 -3.1127 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-3.4579 -0.6223 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-4.2083 -1.3916 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-3.9898 -2.7644 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.0208 -3.3941 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-2.2732 -2.6511 -0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-2.4910 -1.2775 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
0.8493 0.3684 3.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.4463 1.1375 4.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.1031 0.8805 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-4.3315 1.1146 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.8714 2.8082 -3.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.4903 -0.1578 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-5.5165 0.4845 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-5.1332 2.1826 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
6.0044 -1.6245 2.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
4.5324 -0.3484 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.6258 3.3982 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-3.5183 3.7332 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-2.1089 3.9731 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
8.0273 -2.8278 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
8.6907 -1.1595 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-0.9600 2.4545 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-4.9735 -0.9265 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-4.5787 -3.3414 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-2.8507 -4.4624 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-1.5187 -3.1389 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-1.8876 -0.7375 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
1 2 2 0
|
| 61 |
24 1 1 0
|
| 62 |
2 3 1 0
|
|
|
|
| 66 |
4 6 1 0
|
| 67 |
24 5 2 0
|
| 68 |
6 7 1 0
|
| 69 |
+
6 19 1 1
|
| 70 |
6 26 1 0
|
| 71 |
7 11 1 0
|
| 72 |
7 28 1 0
|
6jsg/6jsg_input_conf_0.sdf
CHANGED
|
@@ -2,48 +2,48 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
0.
|
| 6 |
-
-0.
|
| 7 |
-
-1.
|
| 8 |
-
-1.
|
| 9 |
-
-0.
|
| 10 |
-
-2.
|
| 11 |
-
-2.
|
| 12 |
-
-
|
| 13 |
-
2.
|
| 14 |
-
-
|
| 15 |
-
4.
|
| 16 |
-
-
|
| 17 |
-
-
|
| 18 |
-
|
| 19 |
-
4.
|
| 20 |
-
|
| 21 |
-
6.
|
| 22 |
-
6.
|
| 23 |
-
-
|
| 24 |
-
-5.
|
| 25 |
-
-
|
| 26 |
-
0.
|
| 27 |
-
1.
|
| 28 |
-
|
| 29 |
-
8.
|
| 30 |
-
1.
|
| 31 |
-
-
|
| 32 |
-
0.
|
| 33 |
-
-
|
| 34 |
-
-1.
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
-1.
|
| 46 |
-
|
| 47 |
1 2 2 0
|
| 48 |
22 1 1 0
|
| 49 |
2 3 1 0
|
|
@@ -52,7 +52,7 @@
|
|
| 52 |
5 4 1 0
|
| 53 |
4 6 1 0
|
| 54 |
22 5 2 0
|
| 55 |
-
6 7 1
|
| 56 |
6 13 1 0
|
| 57 |
6 21 1 0
|
| 58 |
10 8 2 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.5041 -1.1640 2.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.8270 -1.2610 2.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.8278 -0.6476 1.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.5447 0.0780 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.1882 0.1647 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.6832 0.7452 -0.1824 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.2080 1.3165 -1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-5.6276 -0.9172 -1.4940 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
2.1495 -0.3011 0.5059 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-4.9775 -0.0678 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.3085 0.3228 -0.8687 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.5376 2.4964 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-3.2979 1.8700 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.3191 -0.7961 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.5339 -0.4301 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.4056 0.6530 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.6999 0.2738 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
6.8966 -0.4920 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.0889 -0.7623 2.2209 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-5.8613 1.2972 -0.1816 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-3.6738 -0.2685 -0.4903 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.8344 -0.4501 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.4392 -1.4637 2.0717 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.7953 -0.8537 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
8.0297 0.7384 -2.2436 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.2575 -1.6562 2.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-1.0923 -1.8138 3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
0.0979 0.7197 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-1.7036 0.5497 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-1.5171 2.1567 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.0424 1.6747 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-6.5920 -0.5688 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
2.2927 0.2323 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-4.9161 3.2810 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-4.3109 2.9818 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-3.5628 1.5074 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.5491 2.6571 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
5.2079 1.2511 -2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.8942 -0.8088 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-3.3157 -1.0985 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
5.9189 -1.4515 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
1 2 2 0
|
| 48 |
22 1 1 0
|
| 49 |
2 3 1 0
|
|
|
|
| 52 |
5 4 1 0
|
| 53 |
4 6 1 0
|
| 54 |
22 5 2 0
|
| 55 |
+
6 7 1 6
|
| 56 |
6 13 1 0
|
| 57 |
6 21 1 0
|
| 58 |
10 8 2 0
|
6jsg/6jsg_input_conf_1.sdf
CHANGED
|
@@ -2,48 +2,48 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
0.
|
| 6 |
-
-
|
| 7 |
-
-
|
| 8 |
-
-1.
|
| 9 |
-
-0.
|
| 10 |
-
-
|
| 11 |
-
-3.
|
| 12 |
-
-
|
| 13 |
-
|
| 14 |
-
-
|
| 15 |
-
|
| 16 |
-
-
|
| 17 |
-
-
|
| 18 |
-
2.
|
| 19 |
-
4.
|
| 20 |
-
|
| 21 |
-
6.
|
| 22 |
-
6.
|
| 23 |
-
-
|
| 24 |
-
-3.
|
| 25 |
-
-
|
| 26 |
-
0.
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
1.
|
| 31 |
-
-
|
| 32 |
-
-0.
|
| 33 |
-
-
|
| 34 |
-
-3.
|
| 35 |
-
-4.
|
| 36 |
-
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
-2.
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
|
| 47 |
1 2 2 0
|
| 48 |
22 1 1 0
|
| 49 |
2 3 1 0
|
|
@@ -52,7 +52,7 @@
|
|
| 52 |
5 4 1 0
|
| 53 |
4 6 1 0
|
| 54 |
22 5 2 0
|
| 55 |
-
6 7 1
|
| 56 |
6 13 1 0
|
| 57 |
6 21 1 0
|
| 58 |
10 8 2 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.2642 -2.2470 1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.0209 -2.6710 1.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.1059 -1.8183 1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.9558 -0.5222 1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.6429 -0.1190 0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.1785 0.3898 0.8422 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.8300 0.6564 2.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.8556 3.0514 -1.2558 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
1.7213 -0.4619 0.5129 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.6067 2.0471 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.7187 1.0305 -0.3367 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.7288 -0.3785 -1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-4.2413 -0.2208 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.9524 -1.0865 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.0732 -0.2164 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
4.7282 1.8194 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.0598 1.4276 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
6.3901 0.1511 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.3200 -2.2767 1.8816 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-3.3583 1.2151 -2.2796 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.7984 1.6972 0.3284 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.4633 -0.9685 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.1888 -2.2182 0.9878 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.3807 -0.6913 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
7.2745 2.4914 -1.3984 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.0878 -2.9372 1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-1.1815 -3.6668 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-0.4626 0.8746 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-4.2518 -0.2504 2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-3.1023 1.0669 2.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.6452 1.3856 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-1.8806 3.1374 -2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
1.7616 0.4856 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-4.4923 -0.8706 -2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.8358 -1.0101 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-4.5717 -1.2013 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-5.1432 0.4081 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
4.4251 2.8074 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.4210 -0.1923 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-2.2459 2.2676 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
5.6092 -1.6926 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
1 2 2 0
|
| 48 |
22 1 1 0
|
| 49 |
2 3 1 0
|
|
|
|
| 52 |
5 4 1 0
|
| 53 |
4 6 1 0
|
| 54 |
22 5 2 0
|
| 55 |
+
6 7 1 1
|
| 56 |
6 13 1 0
|
| 57 |
6 21 1 0
|
| 58 |
10 8 2 0
|
6jsg/6jsg_input_conf_2.sdf
CHANGED
|
@@ -2,48 +2,48 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
0.
|
| 6 |
-
-0.
|
| 7 |
-
-1.
|
| 8 |
-
-1.
|
| 9 |
-
-0.
|
| 10 |
-
-2.
|
| 11 |
-
-3.
|
| 12 |
-
-5.
|
| 13 |
-
2.
|
| 14 |
-
-4.
|
| 15 |
-
4.
|
| 16 |
-
-3.
|
| 17 |
-
-2.
|
| 18 |
-
3.
|
| 19 |
-
4.
|
| 20 |
-
5.
|
| 21 |
-
6.
|
| 22 |
-
6.
|
| 23 |
-
-
|
| 24 |
-
-4.
|
| 25 |
-
-3.
|
| 26 |
-
0.
|
| 27 |
-
3.
|
| 28 |
-
5.
|
| 29 |
-
7.
|
| 30 |
-
1.
|
| 31 |
-
-
|
| 32 |
-
|
| 33 |
-
-2.
|
| 34 |
-
-
|
| 35 |
-
-
|
| 36 |
-
-6.
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-1.
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
|
| 47 |
1 2 2 0
|
| 48 |
22 1 1 0
|
| 49 |
2 3 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.5020 -1.5704 2.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.8159 -1.8441 2.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.8638 -1.3221 1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.6471 -0.5124 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.3029 -0.2545 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.8463 0.0235 -0.3073 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.5373 -1.1790 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-5.8717 1.4998 1.0159 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
2.0673 -0.4480 0.4839 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-4.7980 1.4757 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.1657 0.5123 -0.7872 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.5932 1.6989 -2.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.4269 1.0699 -1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.2755 -0.8340 1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.4549 -0.2698 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.2309 1.0238 -1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.5535 0.7943 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
6.8152 -0.0070 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.1160 -1.6122 2.0177 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.7027 2.5891 -1.0138 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-3.7806 0.6435 0.6203 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.7693 -0.7739 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.4527 -1.5532 2.0091 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.7485 -0.5520 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
7.8391 1.4824 -2.0018 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.2959 -1.9907 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-1.0323 -2.4616 3.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-0.0642 0.3610 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-2.8681 -1.6565 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.4525 -0.8877 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.8391 -1.9480 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-6.4747 2.2228 0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
2.1639 0.1533 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-4.1626 0.9526 -2.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-3.2089 2.4133 -2.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-1.8409 1.8737 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-1.7725 0.6017 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
4.9826 1.6441 -2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.8367 -0.2099 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.0584 0.0315 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
5.9230 -1.1805 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
1 2 2 0
|
| 48 |
22 1 1 0
|
| 49 |
2 3 1 0
|
6jsg/6jsg_input_conf_3.sdf
CHANGED
|
@@ -2,48 +2,48 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
0.
|
| 6 |
-
-0.
|
| 7 |
-
-1.
|
| 8 |
-
-1.
|
| 9 |
-
-0.
|
| 10 |
-
-2.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
2.
|
| 14 |
-
-
|
| 15 |
-
4.
|
| 16 |
-
-4.
|
| 17 |
-
-3.
|
| 18 |
-
2.
|
| 19 |
-
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
0.
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
8.
|
| 30 |
-
1.
|
| 31 |
-
-
|
| 32 |
-
|
| 33 |
-
-
|
| 34 |
-
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
|
| 38 |
-
2.
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
|
| 47 |
1 2 2 0
|
| 48 |
22 1 1 0
|
| 49 |
2 3 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.5718 -1.0658 2.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.7517 -1.1389 2.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.7642 -0.6027 1.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.4978 0.0136 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.1455 0.0837 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.6476 0.5956 -0.1075 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.1999 1.0088 -1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-5.6339 -1.1788 -1.1573 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
2.2439 -0.4058 0.7615 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-4.9603 -0.2624 -0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.8652 -0.6625 0.6700 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.4881 2.3741 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-3.2371 1.8122 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.8192 0.1501 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.3116 -0.0132 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
6.2135 -0.8114 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
7.0257 -0.3486 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
6.4321 0.3091 -1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.0192 -0.6821 2.4353 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-5.8230 1.1640 -0.0827 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-3.6502 -0.4399 -0.2803 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.8863 -0.4501 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.2483 0.7300 -1.2814 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.0483 0.4828 -1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
8.7246 -0.5810 -0.3336 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.3491 -1.4903 2.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-1.0062 -1.6092 3.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
0.1084 0.5632 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-1.7022 0.1796 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-1.5117 1.8613 -1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.0475 1.2919 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-6.5971 -0.8295 -1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
2.9162 -0.8325 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-4.2841 2.7430 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-4.8451 3.2335 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.4817 2.6078 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.4788 1.5630 1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
6.6360 -1.3307 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.0337 0.6857 -2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-3.3041 -1.3091 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
4.5583 0.9920 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
1 2 2 0
|
| 48 |
22 1 1 0
|
| 49 |
2 3 1 0
|
6jsg/6jsg_input_conf_4.sdf
CHANGED
|
@@ -2,48 +2,48 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
0.
|
| 6 |
-
-0.
|
| 7 |
-
-1.
|
| 8 |
-
-1.
|
| 9 |
-
-0.
|
| 10 |
-
-2.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
|
| 14 |
-
-2.
|
| 15 |
-
|
| 16 |
-
-4.
|
| 17 |
-
-3.
|
| 18 |
-
|
| 19 |
-
4.
|
| 20 |
-
|
| 21 |
-
6.
|
| 22 |
-
6.
|
| 23 |
-
-3.
|
| 24 |
-
-
|
| 25 |
-
-2.
|
| 26 |
-
0.
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
1.
|
| 31 |
-
-0.
|
| 32 |
-
-0.
|
| 33 |
-
-
|
| 34 |
-
-4.
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-1.
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
|
| 47 |
1 2 2 0
|
| 48 |
22 1 1 0
|
| 49 |
2 3 1 0
|
|
@@ -52,7 +52,7 @@
|
|
| 52 |
5 4 1 0
|
| 53 |
4 6 1 0
|
| 54 |
22 5 2 0
|
| 55 |
-
6 7 1
|
| 56 |
6 13 1 0
|
| 57 |
6 21 1 0
|
| 58 |
10 8 2 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.5152 -2.6677 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.7697 -3.1618 0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.8581 -2.2960 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.7092 -0.9210 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.3934 -0.4459 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.9476 -0.0061 0.6052 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.7593 -0.0789 1.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.0321 3.6123 0.2280 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
2.0404 -0.8820 0.3482 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-3.2484 2.3885 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.6430 -0.7430 -0.0447 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.9704 0.4492 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-3.7811 -0.4500 -0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.5208 0.4088 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.0037 0.4609 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.9837 -0.6975 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.7099 0.4781 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
6.0309 1.6899 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.0777 -2.8270 1.1318 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.4444 2.1173 -1.3315 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.5383 1.3835 0.4502 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.7154 -1.3044 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
1.8824 1.4478 0.3447 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
4.6503 1.6855 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
8.4062 0.4403 -0.6451 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.3541 -3.3611 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-0.9333 -4.2185 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-0.2396 0.6043 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.1116 0.0920 2.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.5441 0.6861 1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.2473 -1.0471 2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-3.6610 4.1867 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
2.7679 -1.5932 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-5.6570 0.4905 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-5.5398 0.0471 -1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-4.1659 -1.4660 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.1427 -0.4984 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
6.4750 -1.6647 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
6.5632 2.6319 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-1.9517 1.7372 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
4.0950 2.6169 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
1 2 2 0
|
| 48 |
22 1 1 0
|
| 49 |
2 3 1 0
|
|
|
|
| 52 |
5 4 1 0
|
| 53 |
4 6 1 0
|
| 54 |
22 5 2 0
|
| 55 |
+
6 7 1 1
|
| 56 |
6 13 1 0
|
| 57 |
6 21 1 0
|
| 58 |
10 8 2 0
|
6jsg/6jsg_input_conf_5.sdf
CHANGED
|
@@ -2,48 +2,48 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
0.
|
| 6 |
-
-0.
|
| 7 |
-
-1.
|
| 8 |
-
-1.
|
| 9 |
-
-0.
|
| 10 |
-
-2.
|
| 11 |
-
-
|
| 12 |
-
-5.
|
| 13 |
-
2.
|
| 14 |
-
-4.
|
| 15 |
-
4.
|
| 16 |
-
-
|
| 17 |
-
-2.
|
| 18 |
-
2.
|
| 19 |
-
4.
|
| 20 |
-
6.
|
| 21 |
-
|
| 22 |
-
6.
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-3.
|
| 26 |
-
|
| 27 |
-
2.
|
| 28 |
-
|
| 29 |
-
8.
|
| 30 |
-
1.
|
| 31 |
-
-0.
|
| 32 |
-
|
| 33 |
-
-
|
| 34 |
-
-
|
| 35 |
-
-1.
|
| 36 |
-
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
|
| 43 |
-
6.
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
|
| 47 |
1 2 2 0
|
| 48 |
22 1 1 0
|
| 49 |
2 3 1 0
|
|
@@ -52,7 +52,7 @@
|
|
| 52 |
5 4 1 0
|
| 53 |
4 6 1 0
|
| 54 |
22 5 2 0
|
| 55 |
-
6 7 1
|
| 56 |
6 13 1 0
|
| 57 |
6 21 1 0
|
| 58 |
10 8 2 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.5811 -1.5249 2.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.7288 -1.7966 2.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.7854 -1.3286 1.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.5831 -0.5736 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.2437 -0.3245 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.7890 -0.0913 -0.1735 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.3998 -1.3324 -0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-5.8955 1.3388 1.1150 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
2.1816 -0.5624 0.7329 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-4.8130 1.2954 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.8148 -0.4663 0.6972 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.5722 1.5433 -1.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.3946 0.9689 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.7000 0.1040 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.2009 0.1516 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
6.1709 -0.4237 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.9340 0.1975 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
6.2795 0.8176 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.0334 -1.6166 2.2367 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.7103 2.4061 -0.9089 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-3.7846 0.4690 0.7371 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.8346 -0.7904 1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.0756 0.6209 -1.2802 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
4.8857 0.7971 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
8.6470 0.2017 -0.1839 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.3966 -1.8965 2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-0.9349 -2.3703 3.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-0.0349 0.2439 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-2.6944 -1.7732 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-3.6659 -2.1147 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.3226 -1.0939 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-5.8387 0.6799 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
2.8925 -0.9261 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-4.1116 0.7704 -2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-3.2067 2.2607 -2.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-1.7127 0.5269 -1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-1.8461 1.7943 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
6.6419 -0.9196 1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
6.8415 1.3148 -2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-3.9933 -0.1612 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
4.3486 1.2737 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
1 2 2 0
|
| 48 |
22 1 1 0
|
| 49 |
2 3 1 0
|
|
|
|
| 52 |
5 4 1 0
|
| 53 |
4 6 1 0
|
| 54 |
22 5 2 0
|
| 55 |
+
6 7 1 6
|
| 56 |
6 13 1 0
|
| 57 |
6 21 1 0
|
| 58 |
10 8 2 0
|
6jsg/6jsg_input_conf_6.sdf
CHANGED
|
@@ -2,48 +2,48 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
0.
|
| 6 |
-
-0.
|
| 7 |
-
-1.
|
| 8 |
-
-1.
|
| 9 |
-
-0.
|
| 10 |
-
-2.
|
| 11 |
-
-2.
|
| 12 |
-
-5.
|
| 13 |
-
2.
|
| 14 |
-
-4.
|
| 15 |
-
4.
|
| 16 |
-
-4.
|
| 17 |
-
-
|
| 18 |
-
3.
|
| 19 |
-
4.
|
| 20 |
-
5.
|
| 21 |
-
6.
|
| 22 |
-
6.
|
| 23 |
-
-
|
| 24 |
-
-5.
|
| 25 |
-
-3.
|
| 26 |
-
0.
|
| 27 |
-
3.
|
| 28 |
-
5.
|
| 29 |
-
|
| 30 |
-
1.
|
| 31 |
-
-
|
| 32 |
-
0.
|
| 33 |
-
-
|
| 34 |
-
-1.
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-3.
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
|
| 47 |
1 2 2 0
|
| 48 |
22 1 1 0
|
| 49 |
2 3 1 0
|
|
@@ -52,7 +52,7 @@
|
|
| 52 |
5 4 1 0
|
| 53 |
4 6 1 0
|
| 54 |
22 5 2 0
|
| 55 |
-
6 7 1
|
| 56 |
6 13 1 0
|
| 57 |
6 21 1 0
|
| 58 |
10 8 2 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.4762 -1.3308 2.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.8547 -1.4559 2.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.8464 -0.7293 1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.5547 0.1482 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.1999 0.2469 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.6855 0.9192 -0.0054 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.1562 1.9220 -1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-5.1238 -0.4535 -2.2938 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
2.1287 -0.3005 0.5032 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-4.7144 0.1443 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.2906 0.4482 -0.8024 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.9830 1.2690 1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-3.5359 1.7254 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.2908 -0.8871 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.5074 -0.4474 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.3889 0.8453 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.6768 0.3982 -1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
6.8649 -0.5130 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.1083 -0.8887 2.1767 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-5.7990 1.2463 -0.4503 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-3.4791 -0.0712 -0.7261 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.8143 -0.4805 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.4033 -1.6827 1.8930 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.7619 -0.9475 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
8.0091 0.9559 -2.1534 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.2228 -1.9140 2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-1.1267 -2.1218 3.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
0.0918 0.8973 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-2.9776 2.4700 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-1.6168 1.4142 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-1.4865 2.6648 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-6.0840 -0.1279 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
2.2774 0.3361 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-5.0533 0.2759 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-5.5265 1.9592 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-3.5462 2.7901 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.0700 1.7191 2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
5.1979 1.5569 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.8572 -0.8867 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-2.9410 -0.6775 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
5.8788 -1.6588 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
1 2 2 0
|
| 48 |
22 1 1 0
|
| 49 |
2 3 1 0
|
|
|
|
| 52 |
5 4 1 0
|
| 53 |
4 6 1 0
|
| 54 |
22 5 2 0
|
| 55 |
+
6 7 1 6
|
| 56 |
6 13 1 0
|
| 57 |
6 21 1 0
|
| 58 |
10 8 2 0
|
6jsg/6jsg_input_conf_7.sdf
CHANGED
|
@@ -2,48 +2,48 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
0.
|
| 6 |
-
-0.
|
| 7 |
-
-1.
|
| 8 |
-
-1.
|
| 9 |
-
-0.
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
|
| 14 |
-
-
|
| 15 |
-
|
| 16 |
-
-
|
| 17 |
-
-
|
| 18 |
-
|
| 19 |
-
4.
|
| 20 |
-
|
| 21 |
-
6.
|
| 22 |
-
6.
|
| 23 |
-
-
|
| 24 |
-
-4.
|
| 25 |
-
-
|
| 26 |
-
0.
|
| 27 |
-
2.
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
1.
|
| 31 |
-
-0.
|
| 32 |
-
|
| 33 |
-
-3.
|
| 34 |
-
-4.
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-1.
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
|
| 47 |
1 2 2 0
|
| 48 |
22 1 1 0
|
| 49 |
2 3 1 0
|
|
@@ -52,7 +52,7 @@
|
|
| 52 |
5 4 1 0
|
| 53 |
4 6 1 0
|
| 54 |
22 5 2 0
|
| 55 |
-
6 7 1
|
| 56 |
6 13 1 0
|
| 57 |
6 21 1 0
|
| 58 |
10 8 2 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.4655 -2.2150 1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.8215 -2.6504 1.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.9272 -1.8944 1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.7925 -0.6795 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.4796 -0.2771 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.0240 0.1379 0.4274 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.0319 0.2897 1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.1223 3.6184 -0.5885 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
1.9041 -0.5265 0.5250 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-3.2601 2.3477 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.8914 0.9078 -0.4421 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.8053 0.2129 -1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-3.6534 -0.5648 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.1519 -1.0693 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.2665 -0.2340 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
4.8963 1.6647 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.2422 1.3400 -0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
6.5931 0.1702 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.1421 -2.3803 1.8294 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.2653 1.8103 -2.0415 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.6055 1.4884 0.0714 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.6465 -1.0285 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.4070 -2.1082 1.3637 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.5894 -0.6360 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
7.4491 2.3567 -1.5146 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.3044 -2.8299 1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-0.9677 -3.5846 2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-0.3280 0.6361 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.5263 0.6074 2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.7939 1.0476 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.5657 -0.6408 1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-3.6861 4.0607 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
1.9303 0.3501 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-5.6144 0.3651 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-5.2283 -0.3561 -2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.8915 -0.7465 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-4.0252 -1.5568 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
4.5777 2.5690 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.6355 -0.1182 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-2.1637 1.9957 0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
5.8339 -1.5544 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
1 2 2 0
|
| 48 |
22 1 1 0
|
| 49 |
2 3 1 0
|
|
|
|
| 52 |
5 4 1 0
|
| 53 |
4 6 1 0
|
| 54 |
22 5 2 0
|
| 55 |
+
6 7 1 1
|
| 56 |
6 13 1 0
|
| 57 |
6 21 1 0
|
| 58 |
10 8 2 0
|
6jsg/6jsg_input_conf_8.sdf
CHANGED
|
@@ -2,48 +2,48 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
0.
|
| 6 |
-
-0.
|
| 7 |
-
-1.
|
| 8 |
-
-1.
|
| 9 |
-
-0.
|
| 10 |
-
-2.
|
| 11 |
-
-
|
| 12 |
-
-5.
|
| 13 |
-
2.
|
| 14 |
-
-4.
|
| 15 |
-
4.
|
| 16 |
-
-
|
| 17 |
-
-
|
| 18 |
-
|
| 19 |
-
4.
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
6.
|
| 23 |
-
-3.
|
| 24 |
-
-
|
| 25 |
-
-3.
|
| 26 |
-
0.
|
| 27 |
-
|
| 28 |
-
5.
|
| 29 |
-
|
| 30 |
-
1.
|
| 31 |
-
-
|
| 32 |
-
|
| 33 |
-
-2.
|
| 34 |
-
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
-1.
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
|
| 47 |
1 2 2 0
|
| 48 |
22 1 1 0
|
| 49 |
2 3 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.5159 -1.6043 1.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.8120 -1.7655 2.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.8022 -0.9786 1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.5095 -0.0104 0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.1544 0.1278 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.6397 0.8240 0.1547 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.1217 1.8758 -0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-5.1842 -0.3703 -2.1230 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
2.2157 -0.5489 0.6512 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-4.7244 0.1581 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.8269 -0.8548 0.4662 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.8900 1.1451 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-3.4400 1.5826 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.8146 0.3088 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.3004 0.1114 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
6.1692 -1.0347 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
7.0009 -0.3054 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
6.4347 0.6720 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.0631 -1.1705 2.1696 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-5.7614 1.2292 -0.1617 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-3.4760 -0.1070 -0.5983 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.8560 -0.6552 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.2683 1.1635 -0.9390 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.0580 0.8885 -1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
8.6903 -0.6005 -0.4918 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.2758 -2.2281 2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-1.0868 -2.5019 3.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
0.1192 0.8551 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-2.9470 2.4554 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-1.4364 2.5891 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-1.6026 1.4055 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-6.1424 -0.0175 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
2.8704 -1.1737 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-4.9649 0.1296 1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-5.3972 1.8065 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-3.4379 2.6617 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.9417 1.5076 2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
6.5701 -1.8077 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.0521 1.2636 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-2.9659 -0.6698 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
4.5890 1.6443 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
1 2 2 0
|
| 48 |
22 1 1 0
|
| 49 |
2 3 1 0
|
6jsg/6jsg_input_conf_9.sdf
CHANGED
|
@@ -2,48 +2,48 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
0.
|
| 6 |
-
-
|
| 7 |
-
-
|
| 8 |
-
-1.
|
| 9 |
-
-0.
|
| 10 |
-
-2.
|
| 11 |
-
-3.
|
| 12 |
-
-1.
|
| 13 |
-
1.
|
| 14 |
-
-
|
| 15 |
-
4.
|
| 16 |
-
-
|
| 17 |
-
-
|
| 18 |
-
|
| 19 |
-
|
| 20 |
-
5.
|
| 21 |
-
6.
|
| 22 |
-
|
| 23 |
-
-3.
|
| 24 |
-
-3.
|
| 25 |
-
-
|
| 26 |
-
0.
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
1.
|
| 31 |
-
-1.
|
| 32 |
-
-0.
|
| 33 |
-
-
|
| 34 |
-
-
|
| 35 |
-
-
|
| 36 |
-
-2.
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
|
| 47 |
1 2 2 0
|
| 48 |
22 1 1 0
|
| 49 |
2 3 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.3144 -1.3118 2.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.0051 -1.6050 2.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.0350 -1.2904 1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.7981 -0.6605 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.4510 -0.4037 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.9646 -0.3518 -0.6428 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.3733 -1.6845 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-5.0517 1.6470 1.5455 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 13 |
+
1.9050 -0.4014 0.4347 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-4.3624 1.4002 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.0198 0.4229 -0.9011 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.3936 2.0631 -1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.6638 0.6562 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.0988 -0.6099 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.2881 -0.1293 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.0940 0.8579 -1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.4057 0.7692 -1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
6.6459 0.2016 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.2844 -1.6316 1.8938 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-3.8288 2.7643 -0.4356 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-4.1206 0.1280 0.0997 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.6029 -0.7155 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.2566 -1.1219 2.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.5694 -0.2582 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
7.7038 1.3460 -2.1205 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.0932 -1.5692 2.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-1.2368 -2.0839 3.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-0.1970 0.0416 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.6735 -2.4398 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.2272 -1.5443 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-2.5477 -2.1052 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-5.1229 2.6687 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
2.0186 0.0396 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-2.1418 2.7152 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.5439 2.0928 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-1.8130 0.3205 -2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.5134 0.6963 -2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
4.8629 1.2946 -2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.6582 0.1144 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.4408 -0.5191 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
5.7271 -0.7053 1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
1 2 2 0
|
| 48 |
22 1 1 0
|
| 49 |
2 3 1 0
|
6jsn/6jsn_input_conf_0.sdf
CHANGED
|
@@ -2,65 +2,65 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-2.
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-3.
|
| 10 |
-
-4.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
2.
|
| 18 |
-
-
|
| 19 |
-
-
|
| 20 |
-
0.
|
| 21 |
-
1.
|
| 22 |
-
3.
|
| 23 |
-
4.
|
| 24 |
-
6.
|
| 25 |
-
-2.
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
2.
|
| 32 |
-
|
| 33 |
-
6.
|
| 34 |
-
|
| 35 |
-
5.
|
| 36 |
-
8.
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-2.
|
| 44 |
-
-5.
|
| 45 |
-
-4.
|
| 46 |
-
-
|
| 47 |
-
-4.
|
| 48 |
-
-
|
| 49 |
-
-0.
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
8.
|
| 62 |
-
|
| 63 |
-
2 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.8076 -1.7157 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.2286 -0.2273 1.2969 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.0787 0.3581 2.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.8708 1.5813 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.1722 0.2622 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.3021 -0.7777 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.9712 -1.7634 -1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.9512 -0.2751 2.5632 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-4.5444 0.2050 4.1610 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 14 |
+
-2.6194 -1.6030 -3.6428 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-3.1359 0.6731 -2.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.9999 -0.7684 -3.6086 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.6709 0.7256 0.4206 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.3217 0.5844 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.9506 0.6425 1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.2819 0.2836 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
1.4397 1.0715 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.0520 -0.5137 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.4158 -0.5166 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
6.2782 0.6310 -1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.0399 2.2656 2.8429 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-0.9414 1.8356 2.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-3.7147 -0.9380 -2.9633 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 28 |
+
-5.0020 1.3834 1.9194 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
0.1950 2.6422 2.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.3820 2.2691 1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
2.4042 -1.5534 -0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
4.9821 -1.7010 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.2144 -1.7478 -1.6883 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.8462 -0.5562 -1.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
5.0587 0.6871 -0.7512 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
8.0723 -0.4793 -2.4144 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
8.6069 -1.7601 -2.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
9.8627 -1.5553 -3.1879 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.0963 -2.0409 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-1.3411 -1.9012 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.6620 -2.3885 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-4.4727 1.9886 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-3.1493 2.3702 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-5.1961 -0.2343 -0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-4.6172 -1.3361 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-3.0776 -2.3479 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-4.8018 -2.4600 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.4137 -0.6878 3.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-3.9505 -0.4316 4.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-4.0018 1.3317 -2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-2.5177 1.0486 -3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
3.4046 1.4224 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-1.7941 1.5379 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-1.5478 -0.1776 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
0.3416 -0.6152 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
6.7883 1.5796 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
0.1418 3.5609 2.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
2.2606 2.9048 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
4.4676 -2.6509 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
8.0331 -2.2722 -3.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
8.7025 -2.3886 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
2 1 1 6
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
6jsn/6jsn_input_conf_1.sdf
CHANGED
|
@@ -2,65 +2,65 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-1.
|
| 6 |
-
-2.
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-3.
|
| 10 |
-
-4.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-2.
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
2.
|
| 18 |
-
-
|
| 19 |
-
-1.
|
| 20 |
-
0.
|
| 21 |
-
1.
|
| 22 |
-
|
| 23 |
-
4.
|
| 24 |
-
|
| 25 |
-
-2.
|
| 26 |
-
-1.
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-0.
|
| 30 |
-
1.
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
6.
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-4.
|
| 46 |
-
-
|
| 47 |
-
-4.
|
| 48 |
-
-
|
| 49 |
-
-4.
|
| 50 |
-
-5.
|
| 51 |
-
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-1.
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
-
2 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.1881 1.1564 2.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.2976 0.8000 0.8040 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.3551 2.5371 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.2511 0.0767 -1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.1710 0.1659 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.4370 1.0562 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-5.4274 0.4228 -1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.7751 2.1102 0.3947 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-0.7053 3.6376 -0.9629 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 14 |
+
-6.2713 -2.0465 -1.9150 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-5.0889 -1.4696 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-7.4418 -0.5229 -0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.5303 -0.4528 0.5526 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.6471 -1.3111 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.1014 -0.0739 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.1951 0.0669 0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
1.2918 -0.6966 1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.7546 -1.0301 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.8565 -0.5083 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
5.5596 0.8626 -1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.4260 -1.2802 2.8525 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-1.2350 -1.0408 2.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-6.2339 -0.9862 -0.9280 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 28 |
+
-1.6549 1.6476 -2.2771 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-0.1611 -1.8087 2.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.1032 -1.6349 2.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
3.9985 -1.8756 1.6865 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
6.1597 -0.9507 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
7.1953 -0.4943 -0.5969 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.8667 0.4220 -1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
4.5189 0.4153 -0.9698 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
7.8355 0.9473 -2.3584 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
9.1284 0.4518 -2.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
9.9858 1.0564 -2.9173 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-3.8372 0.3351 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-3.8309 2.0225 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.5745 1.4381 2.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-1.3879 -0.5682 -1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-2.7795 -0.4016 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.1489 2.0367 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-4.9887 1.2660 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-6.2157 1.1356 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-4.9457 0.0950 -2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-1.4147 2.6509 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-0.5954 4.1066 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-5.3044 -2.5168 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-5.3031 -0.8747 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
2.5616 0.2426 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-2.9969 -1.8144 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-3.5458 -1.9046 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
0.3787 0.7934 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
5.3180 1.5933 -2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-0.3166 -2.5452 3.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
1.9157 -2.2512 2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
6.4135 -1.6828 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
9.4395 0.7287 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
9.2018 -0.6282 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
2 1 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
6jsn/6jsn_input_conf_2.sdf
CHANGED
|
@@ -2,65 +2,65 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-1.
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-3.
|
| 10 |
-
-4.
|
| 11 |
-
-
|
| 12 |
-
-1.
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
2.
|
| 18 |
-
-
|
| 19 |
-
-
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
3.
|
| 23 |
-
4.
|
| 24 |
-
|
| 25 |
-
-2.
|
| 26 |
-
-1.
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-0.
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
5.
|
| 33 |
-
6.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
9.
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-5.
|
| 47 |
-
-5.
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
-
2 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.1951 1.6119 2.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.3980 1.2529 1.2294 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.2115 3.5914 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.3187 1.9859 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.3518 0.8013 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.2561 -0.4172 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.9303 -1.1204 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.6951 2.4892 0.8760 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-1.6975 4.7469 0.5284 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 14 |
+
-4.1366 -1.7620 -3.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-2.2456 -1.0194 -1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.5308 -3.2849 -1.2444 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.1945 -0.5176 0.5023 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.5557 0.4592 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.3043 0.2019 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.0346 0.2576 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
0.9788 -0.6781 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.3353 -1.2940 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.4370 -0.8108 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
5.2183 0.6913 -1.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.6723 -0.9950 3.0910 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-1.5005 -0.8453 2.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-3.7368 -1.9568 -1.7869 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 28 |
+
-3.5232 3.5178 -0.8218 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-0.5068 -1.7826 2.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
0.7317 -1.7001 2.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
3.5088 -2.2842 1.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
5.6593 -1.4685 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.6917 -1.0595 -1.1006 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.4441 0.0338 -1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
4.1808 0.2926 -1.0539 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
7.4168 0.5343 -2.6897 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
8.6216 -0.2125 -2.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
9.4932 0.3905 -3.4753 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-3.8940 0.8294 2.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.5155 1.7944 3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.7818 2.5297 2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-4.9570 2.2128 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-5.0066 1.7142 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-3.6713 -1.1707 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-5.0390 -0.0879 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-5.6286 -1.8831 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-5.4872 -0.4215 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-1.0099 2.7752 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-2.2251 5.4242 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-1.7364 -1.4620 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-1.6128 -1.1613 -2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
2.2766 0.2673 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-3.1366 0.7876 -2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-1.6219 1.0284 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
0.1724 1.0506 0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
5.0428 1.5664 -2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-0.7042 -2.5814 3.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
1.4795 -2.4500 2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
5.8478 -2.3448 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
9.0669 -0.1757 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
8.4833 -1.2424 -2.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
2 1 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
6jsn/6jsn_input_conf_3.sdf
CHANGED
|
@@ -2,64 +2,64 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-2.
|
| 7 |
-
-
|
| 8 |
-
-4.
|
| 9 |
-
-3.
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
2.
|
| 18 |
-
-
|
| 19 |
-
-1.
|
| 20 |
-
0.
|
| 21 |
-
1.
|
| 22 |
-
|
| 23 |
-
4.
|
| 24 |
-
|
| 25 |
-
-2.
|
| 26 |
-
-1.
|
| 27 |
-
-3.
|
| 28 |
-
-
|
| 29 |
-
-0.
|
| 30 |
-
0.
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
6.
|
| 34 |
-
6.
|
| 35 |
-
4.
|
| 36 |
-
|
| 37 |
-
8.
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-4.
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-1.
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
1.
|
| 60 |
-
|
| 61 |
-
8.
|
| 62 |
-
|
| 63 |
2 1 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.3476 -0.9250 2.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.0855 0.0605 1.7539 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.0758 0.5598 3.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.0298 -1.5653 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.0290 -0.6849 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.7811 0.3497 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.7340 -0.2466 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.9011 0.8785 2.6471 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-4.5148 1.1926 4.2701 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 14 |
+
-4.8670 -2.1036 -3.0979 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-2.9952 -2.3931 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.9044 -0.5172 -3.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.4476 0.7208 -0.2263 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.1968 -1.6283 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.0315 0.9752 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.2487 0.4950 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
1.2113 1.3116 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.5484 1.3077 -0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.6816 0.3571 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
5.5590 -1.7454 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.4875 2.8662 1.0532 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-1.2979 2.3208 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-3.8801 -1.3092 -2.3946 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 28 |
+
-5.1069 -0.6920 2.6267 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-0.3560 3.1417 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
0.8988 2.6395 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
3.6678 2.4711 -1.1851 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
5.8619 0.7801 -1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.9203 -0.0524 -1.8012 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.7426 -1.3228 -1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
4.4956 -0.9242 -0.5764 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
7.7471 -2.2491 -1.5150 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
8.8977 -1.7027 -2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
9.8042 -2.7167 -2.2193 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.7752 -1.6937 2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.0352 -1.4447 3.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-0.6470 -0.3830 3.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-4.6990 -2.1100 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-3.5023 -2.3454 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.3478 1.0651 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-3.0436 0.9416 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-5.5399 -0.8219 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-5.1919 0.5492 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.3844 1.6193 3.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-3.8635 1.9298 4.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-3.7148 -3.0835 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-2.3186 -2.9848 -1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
2.5781 -0.2634 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-1.4392 -1.0409 -0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-1.6568 -2.3712 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
0.5141 -0.5419 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
5.4406 -2.7701 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-0.6089 4.1751 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
1.6042 3.3093 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
5.9943 1.8018 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
9.3491 -0.9057 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
8.6874 -1.3720 -3.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
2 1 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
6jsn/6jsn_input_conf_4.sdf
CHANGED
|
@@ -2,65 +2,65 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-2.
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-
|
| 10 |
-
-2.
|
| 11 |
-
-2.
|
| 12 |
-
-3.
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-4.
|
| 16 |
-
-
|
| 17 |
-
2.
|
| 18 |
-
-
|
| 19 |
-
-1.
|
| 20 |
-
0.
|
| 21 |
-
1.
|
| 22 |
-
|
| 23 |
-
4.
|
| 24 |
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-3.
|
| 28 |
-
-
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
6.
|
| 34 |
-
6.
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
8.
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-2.
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-1.
|
| 45 |
-
-1.
|
| 46 |
-
-3.
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-4.
|
| 52 |
-
-
|
| 53 |
-
|
| 54 |
-
-4.
|
| 55 |
-
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
8.
|
| 62 |
-
|
| 63 |
-
2 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.1187 -1.2344 2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.5632 0.0581 1.3308 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.3019 2.4526 1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.3351 1.3480 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-2.8588 0.0137 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.1219 -1.1853 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.9938 -2.1583 -1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.3477 1.1713 1.8686 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.4752 3.4274 2.2566 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 14 |
+
-3.0569 -0.6393 -3.8675 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-4.8228 -0.0884 -2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.9504 -2.2662 -3.4745 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.4263 0.0441 0.6920 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-4.4118 -0.1182 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.1043 0.2190 1.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.0530 0.0666 1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
1.3528 0.2115 1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.7817 0.1213 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.6210 -0.1026 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
4.7732 -0.5411 -2.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-1.9206 0.6471 4.0434 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-0.8799 0.5098 3.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-3.9741 -1.3201 -2.9741 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 28 |
+
-3.0886 2.8577 -0.2318 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
0.3949 0.6563 3.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.5141 0.5084 2.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.3181 0.3417 2.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
6.0055 -0.0593 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.8059 -0.2555 -1.2525 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.1617 -0.5138 -2.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
3.9607 -0.3430 -1.4277 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
6.8730 -0.6851 -3.5762 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
8.2110 -1.0999 -3.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
8.1836 -2.3948 -2.9293 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-4.1963 -1.3496 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.6224 -2.1365 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.9841 -1.2303 3.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-1.2578 1.4608 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-2.4805 1.3553 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-1.3677 -0.7904 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-1.5649 -1.7871 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-3.6642 -2.7253 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-2.3675 -2.8793 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.3921 1.1730 2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-3.4264 4.2910 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-5.8952 -0.2934 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-4.6363 0.8871 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
2.2116 -0.1552 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-4.7852 -1.0577 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-4.9800 0.6645 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-0.0155 -0.1677 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
4.2773 -0.7273 -3.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
0.5071 0.8869 4.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
2.4937 0.6323 3.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
6.5156 0.1365 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
8.7480 -1.0693 -4.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
8.7577 -0.4792 -2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
2 1 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
6jsn/6jsn_input_conf_5.sdf
CHANGED
|
@@ -2,64 +2,64 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-3.
|
| 6 |
-
-2.
|
| 7 |
-
-2.
|
| 8 |
-
-4.
|
| 9 |
-
-3.
|
| 10 |
-
-4.
|
| 11 |
-
-3.
|
| 12 |
-
-1.
|
| 13 |
-
-1.
|
| 14 |
-
-
|
| 15 |
-
-3.
|
| 16 |
-
-
|
| 17 |
-
2.
|
| 18 |
-
-2.
|
| 19 |
-
-1.
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
2.
|
| 23 |
-
4.
|
| 24 |
-
6.
|
| 25 |
-
-2.
|
| 26 |
-
-1.
|
| 27 |
-
-3.
|
| 28 |
-
-3.
|
| 29 |
-
-0.
|
| 30 |
-
0.
|
| 31 |
-
2.
|
| 32 |
-
4.
|
| 33 |
-
6.
|
| 34 |
-
6.
|
| 35 |
-
4.
|
| 36 |
-
8.
|
| 37 |
-
8.
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-3.
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-4.
|
| 47 |
-
-2.
|
| 48 |
-
-0.
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-1.
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
1.
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
2 1 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.1717 1.4655 2.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.3403 1.1047 1.3221 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.3322 3.4433 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.3113 1.6623 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.2311 0.5758 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.0296 -0.7349 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.4404 -2.0232 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.7100 2.3689 0.9327 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-1.9085 4.6317 0.6449 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 14 |
+
-4.9109 -2.2454 -2.2747 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-3.0866 -0.3657 -2.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.4808 -2.9271 -2.3775 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.3743 -0.6443 0.7768 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.3554 0.3304 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.2081 0.1117 1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.0669 0.2014 1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
1.1068 -0.6872 1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.8176 0.1944 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.2351 -0.0593 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
6.1831 -1.2278 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.5581 -1.1110 3.2332 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-1.3796 -0.9193 2.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-3.5245 -2.0409 -1.9018 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 28 |
+
-3.6903 3.2947 -0.6607 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-0.3522 -1.8026 2.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
0.8893 -1.6851 2.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
2.1802 1.0704 -0.7990 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
4.8318 0.6824 -1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.1225 0.4873 -2.0062 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.7804 -0.4934 -1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
4.8976 -1.0395 0.0654 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
8.1027 -0.7496 -1.6224 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
8.5253 -0.2168 -2.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
8.0190 -1.0026 -3.8571 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-3.8489 0.6721 2.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.5106 1.6945 3.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.7916 2.3570 2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-4.9786 1.7862 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-4.9630 1.3430 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-5.0555 -0.6533 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-4.1514 -0.8514 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-4.0098 -2.8905 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-2.3974 -2.1639 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-0.9959 2.6876 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-2.5121 5.2738 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-2.4422 -0.4268 -3.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-3.9997 0.1629 -2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
3.0694 -1.3222 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-1.9379 1.2685 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-1.4901 -0.2937 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
0.2320 0.9818 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
6.7360 -1.9956 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-0.5308 -2.5861 3.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
1.6753 -2.3892 2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
4.2935 1.4594 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
8.2511 0.8318 -3.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
9.6160 -0.2908 -2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
2 1 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
6jsn/6jsn_input_conf_6.sdf
CHANGED
|
@@ -2,65 +2,65 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-2.
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-2.
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-3.
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
2.
|
| 18 |
-
-
|
| 19 |
-
-1.
|
| 20 |
-
|
| 21 |
-
1.
|
| 22 |
-
|
| 23 |
-
4.
|
| 24 |
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
0.
|
| 30 |
-
1.
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
-2.
|
| 40 |
-
-
|
| 41 |
-
-2.
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-3.
|
| 49 |
-
-4.
|
| 50 |
-
-
|
| 51 |
-
-1.
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
8.
|
| 62 |
-
|
| 63 |
-
2 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.1290 -0.8596 2.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.6257 0.2642 1.4626 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.6780 1.7625 1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.4636 -0.2498 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-2.9132 -0.1009 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.3742 1.0202 -1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.7498 0.8602 -2.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.3765 1.4874 1.7967 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-5.4047 2.4800 2.3113 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 14 |
+
-1.3846 -0.5970 -4.2303 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.5456 -1.5554 -1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.6052 -1.4688 -3.4048 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.3475 -0.0286 0.7429 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.3267 -1.5032 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.1443 0.5317 1.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.0119 0.1497 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
1.3067 0.3882 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.7121 0.0787 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.5043 -0.4587 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
4.5656 -1.4418 -2.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-1.8818 1.5336 3.9226 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-0.8690 1.1483 3.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-2.3653 -0.7551 -3.1745 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 28 |
+
-5.4246 1.2266 0.0677 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
0.4235 1.3909 3.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.5153 1.0126 2.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.2866 0.5452 1.9174 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
5.8912 -0.4231 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.6473 -0.9009 -1.2009 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
5.9561 -1.3925 -2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
3.7966 -0.9776 -1.2496 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
6.6229 -1.9372 -3.3252 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
7.9446 -1.4336 -3.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
7.8643 -0.1467 -3.8864 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.9886 -0.5932 3.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-4.1996 -1.0557 2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.5945 -1.8016 2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-4.7159 -0.5544 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-4.8590 -1.0545 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-2.7140 2.0101 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-1.2830 1.0714 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-3.8145 1.0414 -2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-2.1945 1.5909 -3.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.1116 1.8450 2.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-4.8706 2.7823 3.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-0.5610 -1.0892 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-1.3810 -2.5968 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
2.1010 -0.4598 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-3.1396 -2.2385 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-1.6740 -1.9074 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-0.1160 -0.3529 0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
4.0327 -1.8608 -3.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
0.5718 1.8758 4.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
2.5106 1.2182 3.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
6.4388 -0.0109 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
8.5448 -1.4970 -2.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
8.4514 -2.0095 -4.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
2 1 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
6jsn/6jsn_input_conf_7.sdf
CHANGED
|
@@ -2,65 +2,65 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-3.
|
| 6 |
-
-2.
|
| 7 |
-
-
|
| 8 |
-
-2.
|
| 9 |
-
-2.
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-3.
|
| 13 |
-
-
|
| 14 |
-
-4.
|
| 15 |
-
-
|
| 16 |
-
-4.
|
| 17 |
-
2.
|
| 18 |
-
-
|
| 19 |
-
-1.
|
| 20 |
-
|
| 21 |
-
1.
|
| 22 |
-
|
| 23 |
-
4.
|
| 24 |
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-2.
|
| 29 |
-
|
| 30 |
-
1.
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
6.
|
| 35 |
-
|
| 36 |
-
7.
|
| 37 |
-
8.
|
| 38 |
-
|
| 39 |
-
-2.
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-2.
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
-
2 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.1600 -1.0416 2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.4781 0.1614 1.4191 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.9578 2.6200 1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.0658 1.3017 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-2.7583 0.0812 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.3172 0.1291 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.6983 0.1504 -1.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.1488 1.3732 1.8886 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.0818 3.6471 2.1661 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 14 |
+
-4.1458 -1.0203 -4.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-2.4301 -1.4089 -2.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.8349 -2.4466 -2.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.5940 -0.2056 0.9979 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.2765 -1.2800 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.0227 0.2069 1.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.1347 -0.0242 1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
1.4279 0.0087 1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.7114 -0.3737 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.1213 -0.5664 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
6.3320 -0.8743 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-1.8420 0.7160 4.1521 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-0.8024 0.4759 3.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-4.1289 -1.3006 -2.8146 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 28 |
+
-2.6117 2.9246 -0.2664 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
0.4691 0.5024 3.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.5856 0.2627 3.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
1.8077 -0.3679 -1.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
4.4283 -0.6344 -2.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.6967 -0.8133 -2.6217 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.6437 -0.9176 -1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
5.0692 -0.6860 0.1574 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
7.9405 -1.1881 -2.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
8.3182 -0.5289 -3.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
8.5914 0.7663 -2.8987 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.6663 -1.9881 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-3.1342 -0.9514 3.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-4.2202 -1.1311 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-2.2235 1.3044 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-0.9833 1.2802 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.8032 -0.7476 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-4.7916 0.9951 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-5.7879 0.1667 -2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-4.3056 1.0271 -2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.2390 1.4186 2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-2.9291 4.4708 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-2.0674 -2.3881 -2.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-1.8605 -0.6467 -2.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
3.4831 -0.2121 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-2.8420 -2.1000 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-1.2354 -1.4918 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
0.0566 -0.2369 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
7.1038 -0.9951 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
0.5743 0.7142 4.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
2.5718 0.2901 3.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
3.6637 -0.5380 -2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
7.5821 -0.5712 -4.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
9.2464 -0.9835 -3.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
2 1 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
6jsn/6jsn_input_conf_8.sdf
CHANGED
|
@@ -2,65 +2,65 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-1.
|
| 6 |
-
-2.
|
| 7 |
-
-4.
|
| 8 |
-
-
|
| 9 |
-
-3.
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
2.
|
| 18 |
-
-
|
| 19 |
-
-
|
| 20 |
-
0.
|
| 21 |
-
1.
|
| 22 |
-
3.
|
| 23 |
-
4.
|
| 24 |
-
5.
|
| 25 |
-
-2.
|
| 26 |
-
-1.
|
| 27 |
-
-
|
| 28 |
-
-5.
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
6.
|
| 35 |
-
4.
|
| 36 |
-
7.
|
| 37 |
-
8.
|
| 38 |
-
9.
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-3.
|
| 43 |
-
-4.
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-2.
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
-
2 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.6670 -1.7702 1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.1863 -0.3053 1.4320 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.0978 0.5750 2.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.9392 1.1270 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.1324 -0.1907 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.0838 -1.4417 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-5.0421 -1.4387 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.9313 -0.0788 2.6695 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-4.5430 0.7786 4.0835 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 14 |
+
-5.0742 -1.1409 -3.7693 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-3.0577 -0.0729 -2.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.3361 -2.6567 -2.7419 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.5706 0.5580 0.2049 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.2775 -0.1337 -1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.9600 0.6498 1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.2777 0.2388 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
1.4013 1.0833 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.7920 1.1828 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.8051 0.3032 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
5.3671 -1.7184 -1.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.1280 2.4701 2.4045 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-1.0060 1.9653 1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-4.1485 -1.4561 -2.7009 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 28 |
+
-5.1019 1.1539 1.6050 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
0.0987 2.8138 1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.3021 2.3750 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.0941 2.3272 0.3401 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
6.0877 0.7718 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
7.0413 0.0034 -1.4643 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.6530 -1.2503 -1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
4.4062 -0.9613 -0.9519 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
7.5364 -2.1130 -2.3955 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
8.8109 -1.5226 -2.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
9.5794 -2.4763 -3.1966 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.4712 -2.4485 1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-1.2267 -2.1823 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-0.9088 -1.8285 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-3.2791 1.9957 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-4.5385 1.2997 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.6686 -1.5710 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-3.4761 -2.3499 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-5.6624 -2.3409 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-5.7081 -0.5727 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.3702 -0.2132 3.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-3.8996 0.3939 4.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-3.6531 0.8399 -2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-2.3651 -0.0908 -3.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
2.5473 -0.4027 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-1.6171 -1.0081 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-1.6307 0.7510 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
0.3819 -0.7607 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
5.0789 -2.7283 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
0.0116 3.8237 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
2.1381 3.0671 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
6.3896 1.7797 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
8.7598 -0.6686 -3.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
9.2942 -1.2574 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
2 1 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
6jsn/6jsn_input_conf_9.sdf
CHANGED
|
@@ -2,64 +2,64 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-3.
|
| 10 |
-
-4.
|
| 11 |
-
-
|
| 12 |
-
-1.
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
2.
|
| 18 |
-
-
|
| 19 |
-
-
|
| 20 |
-
|
| 21 |
-
1.
|
| 22 |
-
3.
|
| 23 |
-
4.
|
| 24 |
-
|
| 25 |
-
-2.
|
| 26 |
-
-1.
|
| 27 |
-
-
|
| 28 |
-
-3.
|
| 29 |
-
-0.
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
5.
|
| 33 |
-
6.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
-2.
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-5.
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
9.
|
| 62 |
-
|
| 63 |
2 1 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.8039 1.2438 1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.9958 0.3786 0.2051 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.7769 0.8908 -2.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.6717 -0.8706 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.5584 0.0216 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.1547 -0.7541 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-5.1785 -0.0081 2.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.6534 1.2359 -0.9326 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-0.9923 1.3988 -3.1191 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 14 |
+
-7.3032 1.4845 1.8601 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-5.9269 1.1123 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-7.3038 -0.8052 0.7901 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.8680 -0.9392 0.0954 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-4.4222 1.3359 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.9096 -0.7372 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.4597 -0.3686 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
1.5138 -1.2889 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.4171 0.3226 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.8984 0.2985 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
6.8570 -0.8844 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.3696 -2.5822 0.7309 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-1.1402 -2.0950 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-6.6217 0.4248 1.1429 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 28 |
+
-3.0167 -0.1742 -2.8039 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-0.1036 -3.0293 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.2191 -2.6313 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
2.8278 1.3959 -0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
5.6028 1.4791 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.9537 1.5046 -0.5621 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
7.5639 0.2978 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
5.5090 -0.9225 -0.1642 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
8.9268 0.2057 -0.6681 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
9.5309 1.4719 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
10.8661 1.2369 -1.0181 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.0314 0.6800 2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.7723 1.6030 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.4190 2.1472 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-4.7175 -1.1334 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-3.1717 -1.8304 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.6233 -1.6844 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-3.3609 -1.0540 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-5.5208 -0.6384 2.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-4.7585 0.9061 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-0.8403 1.8317 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-1.2862 1.0151 -4.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-6.1770 0.4501 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-6.4315 2.0684 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
3.5534 -1.6928 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-4.1044 1.8727 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-4.2627 2.0421 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
0.7015 0.6739 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
7.3684 -1.8409 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-0.3426 -4.0733 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
2.0063 -3.3781 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
5.1030 2.4424 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
9.4011 2.1376 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
9.1846 1.9366 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
2 1 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
6jsz/6jsz_input_conf_0.sdf
CHANGED
|
@@ -2,65 +2,65 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-2.
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-3.
|
| 10 |
-
-4.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
2.
|
| 18 |
-
-
|
| 19 |
-
-
|
| 20 |
-
0.
|
| 21 |
-
1.
|
| 22 |
-
3.
|
| 23 |
-
4.
|
| 24 |
-
6.
|
| 25 |
-
-2.
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
2.
|
| 32 |
-
|
| 33 |
-
6.
|
| 34 |
-
|
| 35 |
-
5.
|
| 36 |
-
8.
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-2.
|
| 44 |
-
-5.
|
| 45 |
-
-4.
|
| 46 |
-
-
|
| 47 |
-
-4.
|
| 48 |
-
-
|
| 49 |
-
-0.
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
8.
|
| 62 |
-
|
| 63 |
-
2 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.8076 -1.7157 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.2286 -0.2273 1.2969 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.0787 0.3581 2.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.8708 1.5813 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.1722 0.2622 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.3021 -0.7777 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.9712 -1.7634 -1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.9512 -0.2751 2.5632 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-4.5444 0.2050 4.1610 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 14 |
+
-2.6194 -1.6030 -3.6428 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-3.1359 0.6731 -2.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.9999 -0.7684 -3.6086 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.6709 0.7256 0.4206 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.3217 0.5844 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.9506 0.6425 1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.2819 0.2836 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
1.4397 1.0715 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.0520 -0.5137 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.4158 -0.5166 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
6.2782 0.6310 -1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.0399 2.2656 2.8429 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-0.9414 1.8356 2.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-3.7147 -0.9380 -2.9633 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 28 |
+
-5.0020 1.3834 1.9194 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
0.1950 2.6422 2.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.3820 2.2691 1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
2.4042 -1.5534 -0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
4.9821 -1.7010 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.2144 -1.7478 -1.6883 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.8462 -0.5562 -1.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
5.0587 0.6871 -0.7512 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
8.0723 -0.4793 -2.4144 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
8.6069 -1.7601 -2.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
9.8627 -1.5553 -3.1879 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.0963 -2.0409 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-1.3411 -1.9012 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.6620 -2.3885 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-4.4727 1.9886 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-3.1493 2.3702 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-5.1961 -0.2343 -0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-4.6172 -1.3361 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-3.0776 -2.3479 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-4.8018 -2.4600 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.4137 -0.6878 3.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-3.9505 -0.4316 4.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-4.0018 1.3317 -2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-2.5177 1.0486 -3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
3.4046 1.4224 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-1.7941 1.5379 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-1.5478 -0.1776 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
0.3416 -0.6152 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
6.7883 1.5796 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
0.1418 3.5609 2.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
2.2606 2.9048 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
4.4676 -2.6509 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
8.0331 -2.2722 -3.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
8.7025 -2.3886 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
2 1 1 6
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
6jsz/6jsz_input_conf_1.sdf
CHANGED
|
@@ -2,65 +2,65 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-1.
|
| 6 |
-
-2.
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-3.
|
| 10 |
-
-4.
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-2.
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
2.
|
| 18 |
-
-
|
| 19 |
-
-1.
|
| 20 |
-
0.
|
| 21 |
-
1.
|
| 22 |
-
|
| 23 |
-
4.
|
| 24 |
-
|
| 25 |
-
-2.
|
| 26 |
-
-1.
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-0.
|
| 30 |
-
1.
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
6.
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-4.
|
| 46 |
-
-
|
| 47 |
-
-4.
|
| 48 |
-
-
|
| 49 |
-
-4.
|
| 50 |
-
-5.
|
| 51 |
-
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-1.
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
-
2 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.1881 1.1564 2.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.2976 0.8000 0.8040 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.3551 2.5371 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.2511 0.0767 -1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.1710 0.1659 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.4370 1.0562 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-5.4274 0.4228 -1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.7751 2.1102 0.3947 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-0.7053 3.6376 -0.9629 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 14 |
+
-6.2713 -2.0465 -1.9150 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-5.0889 -1.4696 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-7.4418 -0.5229 -0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.5303 -0.4528 0.5526 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.6471 -1.3111 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.1014 -0.0739 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.1951 0.0669 0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
1.2918 -0.6966 1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.7546 -1.0301 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.8565 -0.5083 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
5.5596 0.8626 -1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.4260 -1.2802 2.8525 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-1.2350 -1.0408 2.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-6.2339 -0.9862 -0.9280 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 28 |
+
-1.6549 1.6476 -2.2771 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-0.1611 -1.8087 2.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.1032 -1.6349 2.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
3.9985 -1.8756 1.6865 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
6.1597 -0.9507 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
7.1953 -0.4943 -0.5969 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.8667 0.4220 -1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
4.5189 0.4153 -0.9698 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
7.8355 0.9473 -2.3584 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
9.1284 0.4518 -2.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
9.9858 1.0564 -2.9173 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-3.8372 0.3351 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-3.8309 2.0225 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.5745 1.4381 2.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-1.3879 -0.5682 -1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-2.7795 -0.4016 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.1489 2.0367 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-4.9887 1.2660 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-6.2157 1.1356 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-4.9457 0.0950 -2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-1.4147 2.6509 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-0.5954 4.1066 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-5.3044 -2.5168 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-5.3031 -0.8747 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
2.5616 0.2426 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-2.9969 -1.8144 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-3.5458 -1.9046 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
0.3787 0.7934 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
5.3180 1.5933 -2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-0.3166 -2.5452 3.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
1.9157 -2.2512 2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
6.4135 -1.6828 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
9.4395 0.7287 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
9.2018 -0.6282 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
2 1 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
6jsz/6jsz_input_conf_2.sdf
CHANGED
|
@@ -2,65 +2,65 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-1.
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-3.
|
| 10 |
-
-4.
|
| 11 |
-
-
|
| 12 |
-
-1.
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
2.
|
| 18 |
-
-
|
| 19 |
-
-
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
3.
|
| 23 |
-
4.
|
| 24 |
-
|
| 25 |
-
-2.
|
| 26 |
-
-1.
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-0.
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
5.
|
| 33 |
-
6.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
9.
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-5.
|
| 47 |
-
-5.
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
-
2 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.1951 1.6119 2.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.3980 1.2529 1.2294 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.2115 3.5914 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.3187 1.9859 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.3518 0.8013 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.2561 -0.4172 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.9303 -1.1204 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.6951 2.4892 0.8760 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-1.6975 4.7469 0.5284 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 14 |
+
-4.1366 -1.7620 -3.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-2.2456 -1.0194 -1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.5308 -3.2849 -1.2444 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.1945 -0.5176 0.5023 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.5557 0.4592 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.3043 0.2019 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.0346 0.2576 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
0.9788 -0.6781 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.3353 -1.2940 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.4370 -0.8108 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
5.2183 0.6913 -1.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.6723 -0.9950 3.0910 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-1.5005 -0.8453 2.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-3.7368 -1.9568 -1.7869 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 28 |
+
-3.5232 3.5178 -0.8218 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-0.5068 -1.7826 2.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
0.7317 -1.7001 2.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
3.5088 -2.2842 1.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
5.6593 -1.4685 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.6917 -1.0595 -1.1006 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.4441 0.0338 -1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
4.1808 0.2926 -1.0539 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
7.4168 0.5343 -2.6897 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
8.6216 -0.2125 -2.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
9.4932 0.3905 -3.4753 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-3.8940 0.8294 2.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.5155 1.7944 3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.7818 2.5297 2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-4.9570 2.2128 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-5.0066 1.7142 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-3.6713 -1.1707 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-5.0390 -0.0879 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-5.6286 -1.8831 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-5.4872 -0.4215 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-1.0099 2.7752 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-2.2251 5.4242 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-1.7364 -1.4620 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-1.6128 -1.1613 -2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
2.2766 0.2673 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-3.1366 0.7876 -2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-1.6219 1.0284 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
0.1724 1.0506 0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
5.0428 1.5664 -2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-0.7042 -2.5814 3.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
1.4795 -2.4500 2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
5.8478 -2.3448 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
9.0669 -0.1757 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
8.4833 -1.2424 -2.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
2 1 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
6jsz/6jsz_input_conf_3.sdf
CHANGED
|
@@ -2,64 +2,64 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-2.
|
| 7 |
-
-
|
| 8 |
-
-4.
|
| 9 |
-
-3.
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
2.
|
| 18 |
-
-
|
| 19 |
-
-1.
|
| 20 |
-
0.
|
| 21 |
-
1.
|
| 22 |
-
|
| 23 |
-
4.
|
| 24 |
-
|
| 25 |
-
-2.
|
| 26 |
-
-1.
|
| 27 |
-
-3.
|
| 28 |
-
-
|
| 29 |
-
-0.
|
| 30 |
-
0.
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
6.
|
| 34 |
-
6.
|
| 35 |
-
4.
|
| 36 |
-
|
| 37 |
-
8.
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-4.
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-1.
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
1.
|
| 60 |
-
|
| 61 |
-
8.
|
| 62 |
-
|
| 63 |
2 1 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.3476 -0.9250 2.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.0855 0.0605 1.7539 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.0758 0.5598 3.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.0298 -1.5653 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.0290 -0.6849 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.7811 0.3497 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.7340 -0.2466 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.9011 0.8785 2.6471 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-4.5148 1.1926 4.2701 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 14 |
+
-4.8670 -2.1036 -3.0979 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-2.9952 -2.3931 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.9044 -0.5172 -3.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.4476 0.7208 -0.2263 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.1968 -1.6283 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.0315 0.9752 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.2487 0.4950 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
1.2113 1.3116 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.5484 1.3077 -0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.6816 0.3571 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
5.5590 -1.7454 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.4875 2.8662 1.0532 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-1.2979 2.3208 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-3.8801 -1.3092 -2.3946 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 28 |
+
-5.1069 -0.6920 2.6267 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-0.3560 3.1417 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
0.8988 2.6395 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
3.6678 2.4711 -1.1851 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
5.8619 0.7801 -1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.9203 -0.0524 -1.8012 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.7426 -1.3228 -1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
4.4956 -0.9242 -0.5764 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
7.7471 -2.2491 -1.5150 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
8.8977 -1.7027 -2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
9.8042 -2.7167 -2.2193 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.7752 -1.6937 2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.0352 -1.4447 3.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-0.6470 -0.3830 3.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-4.6990 -2.1100 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-3.5023 -2.3454 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.3478 1.0651 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-3.0436 0.9416 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-5.5399 -0.8219 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-5.1919 0.5492 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.3844 1.6193 3.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-3.8635 1.9298 4.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-3.7148 -3.0835 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-2.3186 -2.9848 -1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
2.5781 -0.2634 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-1.4392 -1.0409 -0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-1.6568 -2.3712 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
0.5141 -0.5419 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
5.4406 -2.7701 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-0.6089 4.1751 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
1.6042 3.3093 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
5.9943 1.8018 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
9.3491 -0.9057 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
8.6874 -1.3720 -3.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
2 1 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
6jsz/6jsz_input_conf_4.sdf
CHANGED
|
@@ -2,65 +2,65 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-2.
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-
|
| 10 |
-
-2.
|
| 11 |
-
-2.
|
| 12 |
-
-3.
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-4.
|
| 16 |
-
-
|
| 17 |
-
2.
|
| 18 |
-
-
|
| 19 |
-
-1.
|
| 20 |
-
0.
|
| 21 |
-
1.
|
| 22 |
-
|
| 23 |
-
4.
|
| 24 |
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-3.
|
| 28 |
-
-
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
6.
|
| 34 |
-
6.
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
8.
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-2.
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-1.
|
| 45 |
-
-1.
|
| 46 |
-
-3.
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-4.
|
| 52 |
-
-
|
| 53 |
-
|
| 54 |
-
-4.
|
| 55 |
-
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
8.
|
| 62 |
-
|
| 63 |
-
2 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.1187 -1.2344 2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.5632 0.0581 1.3308 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.3019 2.4526 1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.3351 1.3480 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-2.8588 0.0137 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.1219 -1.1853 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.9938 -2.1583 -1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.3477 1.1713 1.8686 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.4752 3.4274 2.2566 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 14 |
+
-3.0569 -0.6393 -3.8675 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-4.8228 -0.0884 -2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.9504 -2.2662 -3.4745 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.4263 0.0441 0.6920 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-4.4118 -0.1182 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.1043 0.2190 1.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.0530 0.0666 1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
1.3528 0.2115 1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.7817 0.1213 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.6210 -0.1026 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
4.7732 -0.5411 -2.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-1.9206 0.6471 4.0434 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-0.8799 0.5098 3.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-3.9741 -1.3201 -2.9741 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 28 |
+
-3.0886 2.8577 -0.2318 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
0.3949 0.6563 3.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.5141 0.5084 2.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.3181 0.3417 2.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
6.0055 -0.0593 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.8059 -0.2555 -1.2525 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.1617 -0.5138 -2.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
3.9607 -0.3430 -1.4277 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
6.8730 -0.6851 -3.5762 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
8.2110 -1.0999 -3.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
8.1836 -2.3948 -2.9293 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-4.1963 -1.3496 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.6224 -2.1365 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.9841 -1.2303 3.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-1.2578 1.4608 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-2.4805 1.3553 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-1.3677 -0.7904 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-1.5649 -1.7871 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-3.6642 -2.7253 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-2.3675 -2.8793 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.3921 1.1730 2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-3.4264 4.2910 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-5.8952 -0.2934 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-4.6363 0.8871 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
2.2116 -0.1552 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-4.7852 -1.0577 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-4.9800 0.6645 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-0.0155 -0.1677 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
4.2773 -0.7273 -3.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
0.5071 0.8869 4.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
2.4937 0.6323 3.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
6.5156 0.1365 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
8.7480 -1.0693 -4.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
8.7577 -0.4792 -2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
2 1 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
6jsz/6jsz_input_conf_5.sdf
CHANGED
|
@@ -2,64 +2,64 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-3.
|
| 6 |
-
-2.
|
| 7 |
-
-2.
|
| 8 |
-
-4.
|
| 9 |
-
-3.
|
| 10 |
-
-4.
|
| 11 |
-
-3.
|
| 12 |
-
-1.
|
| 13 |
-
-1.
|
| 14 |
-
-
|
| 15 |
-
-3.
|
| 16 |
-
-
|
| 17 |
-
2.
|
| 18 |
-
-2.
|
| 19 |
-
-1.
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
2.
|
| 23 |
-
4.
|
| 24 |
-
6.
|
| 25 |
-
-2.
|
| 26 |
-
-1.
|
| 27 |
-
-3.
|
| 28 |
-
-3.
|
| 29 |
-
-0.
|
| 30 |
-
0.
|
| 31 |
-
2.
|
| 32 |
-
4.
|
| 33 |
-
6.
|
| 34 |
-
6.
|
| 35 |
-
4.
|
| 36 |
-
8.
|
| 37 |
-
8.
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-3.
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-4.
|
| 47 |
-
-2.
|
| 48 |
-
-0.
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-1.
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
1.
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
2 1 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.1717 1.4655 2.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.3403 1.1047 1.3221 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.3322 3.4433 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.3113 1.6623 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.2311 0.5758 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.0296 -0.7349 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.4404 -2.0232 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.7100 2.3689 0.9327 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-1.9085 4.6317 0.6449 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 14 |
+
-4.9109 -2.2454 -2.2747 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-3.0866 -0.3657 -2.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.4808 -2.9271 -2.3775 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.3743 -0.6443 0.7768 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.3554 0.3304 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.2081 0.1117 1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.0669 0.2014 1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
1.1068 -0.6872 1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.8176 0.1944 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.2351 -0.0593 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
6.1831 -1.2278 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.5581 -1.1110 3.2332 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-1.3796 -0.9193 2.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-3.5245 -2.0409 -1.9018 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 28 |
+
-3.6903 3.2947 -0.6607 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-0.3522 -1.8026 2.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
0.8893 -1.6851 2.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
2.1802 1.0704 -0.7990 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
4.8318 0.6824 -1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.1225 0.4873 -2.0062 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.7804 -0.4934 -1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
4.8976 -1.0395 0.0654 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
8.1027 -0.7496 -1.6224 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
8.5253 -0.2168 -2.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
8.0190 -1.0026 -3.8571 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-3.8489 0.6721 2.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.5106 1.6945 3.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.7916 2.3570 2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-4.9786 1.7862 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-4.9630 1.3430 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-5.0555 -0.6533 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-4.1514 -0.8514 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-4.0098 -2.8905 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-2.3974 -2.1639 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-0.9959 2.6876 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-2.5121 5.2738 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-2.4422 -0.4268 -3.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-3.9997 0.1629 -2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
3.0694 -1.3222 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-1.9379 1.2685 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-1.4901 -0.2937 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
0.2320 0.9818 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
6.7360 -1.9956 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-0.5308 -2.5861 3.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
1.6753 -2.3892 2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
4.2935 1.4594 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
8.2511 0.8318 -3.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
9.6160 -0.2908 -2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
2 1 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
6jsz/6jsz_input_conf_6.sdf
CHANGED
|
@@ -2,65 +2,65 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-2.
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-2.
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-3.
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
2.
|
| 18 |
-
-
|
| 19 |
-
-1.
|
| 20 |
-
|
| 21 |
-
1.
|
| 22 |
-
|
| 23 |
-
4.
|
| 24 |
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
0.
|
| 30 |
-
1.
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
-2.
|
| 40 |
-
-
|
| 41 |
-
-2.
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-3.
|
| 49 |
-
-4.
|
| 50 |
-
-
|
| 51 |
-
-1.
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
8.
|
| 62 |
-
|
| 63 |
-
2 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.1290 -0.8596 2.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.6257 0.2642 1.4626 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.6780 1.7625 1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.4636 -0.2498 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-2.9132 -0.1009 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.3742 1.0202 -1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.7498 0.8602 -2.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.3765 1.4874 1.7967 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-5.4047 2.4800 2.3113 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 14 |
+
-1.3846 -0.5970 -4.2303 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.5456 -1.5554 -1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.6052 -1.4688 -3.4048 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.3475 -0.0286 0.7429 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.3267 -1.5032 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.1443 0.5317 1.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.0119 0.1497 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
1.3067 0.3882 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.7121 0.0787 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.5043 -0.4587 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
4.5656 -1.4418 -2.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-1.8818 1.5336 3.9226 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-0.8690 1.1483 3.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-2.3653 -0.7551 -3.1745 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 28 |
+
-5.4246 1.2266 0.0677 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
0.4235 1.3909 3.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.5153 1.0126 2.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.2866 0.5452 1.9174 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
5.8912 -0.4231 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.6473 -0.9009 -1.2009 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
5.9561 -1.3925 -2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
3.7966 -0.9776 -1.2496 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
6.6229 -1.9372 -3.3252 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
7.9446 -1.4336 -3.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
7.8643 -0.1467 -3.8864 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.9886 -0.5932 3.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-4.1996 -1.0557 2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.5945 -1.8016 2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-4.7159 -0.5544 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-4.8590 -1.0545 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-2.7140 2.0101 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-1.2830 1.0714 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-3.8145 1.0414 -2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-2.1945 1.5909 -3.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.1116 1.8450 2.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-4.8706 2.7823 3.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-0.5610 -1.0892 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-1.3810 -2.5968 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
2.1010 -0.4598 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-3.1396 -2.2385 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-1.6740 -1.9074 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-0.1160 -0.3529 0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
4.0327 -1.8608 -3.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
0.5718 1.8758 4.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
2.5106 1.2182 3.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
6.4388 -0.0109 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
8.5448 -1.4970 -2.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
8.4514 -2.0095 -4.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
2 1 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
6jsz/6jsz_input_conf_7.sdf
CHANGED
|
@@ -2,65 +2,65 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-3.
|
| 6 |
-
-2.
|
| 7 |
-
-
|
| 8 |
-
-2.
|
| 9 |
-
-2.
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-3.
|
| 13 |
-
-
|
| 14 |
-
-4.
|
| 15 |
-
-
|
| 16 |
-
-4.
|
| 17 |
-
2.
|
| 18 |
-
-
|
| 19 |
-
-1.
|
| 20 |
-
|
| 21 |
-
1.
|
| 22 |
-
|
| 23 |
-
4.
|
| 24 |
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-2.
|
| 29 |
-
|
| 30 |
-
1.
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
6.
|
| 35 |
-
|
| 36 |
-
7.
|
| 37 |
-
8.
|
| 38 |
-
|
| 39 |
-
-2.
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-2.
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
-
2 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.1600 -1.0416 2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.4781 0.1614 1.4191 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.9578 2.6200 1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.0658 1.3017 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-2.7583 0.0812 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.3172 0.1291 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.6983 0.1504 -1.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.1488 1.3732 1.8886 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.0818 3.6471 2.1661 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 14 |
+
-4.1458 -1.0203 -4.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-2.4301 -1.4089 -2.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.8349 -2.4466 -2.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.5940 -0.2056 0.9979 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.2765 -1.2800 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.0227 0.2069 1.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.1347 -0.0242 1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
1.4279 0.0087 1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.7114 -0.3737 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.1213 -0.5664 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
6.3320 -0.8743 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-1.8420 0.7160 4.1521 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-0.8024 0.4759 3.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-4.1289 -1.3006 -2.8146 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 28 |
+
-2.6117 2.9246 -0.2664 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
0.4691 0.5024 3.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.5856 0.2627 3.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
1.8077 -0.3679 -1.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
4.4283 -0.6344 -2.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.6967 -0.8133 -2.6217 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.6437 -0.9176 -1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
5.0692 -0.6860 0.1574 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
7.9405 -1.1881 -2.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
8.3182 -0.5289 -3.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
8.5914 0.7663 -2.8987 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.6663 -1.9881 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-3.1342 -0.9514 3.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-4.2202 -1.1311 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-2.2235 1.3044 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-0.9833 1.2802 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.8032 -0.7476 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-4.7916 0.9951 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-5.7879 0.1667 -2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-4.3056 1.0271 -2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.2390 1.4186 2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-2.9291 4.4708 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-2.0674 -2.3881 -2.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-1.8605 -0.6467 -2.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
3.4831 -0.2121 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-2.8420 -2.1000 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-1.2354 -1.4918 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
0.0566 -0.2369 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
7.1038 -0.9951 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
0.5743 0.7142 4.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
2.5718 0.2901 3.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
3.6637 -0.5380 -2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
7.5821 -0.5712 -4.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
9.2464 -0.9835 -3.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
2 1 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
6jsz/6jsz_input_conf_8.sdf
CHANGED
|
@@ -2,65 +2,65 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-1.
|
| 6 |
-
-2.
|
| 7 |
-
-4.
|
| 8 |
-
-
|
| 9 |
-
-3.
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
2.
|
| 18 |
-
-
|
| 19 |
-
-
|
| 20 |
-
0.
|
| 21 |
-
1.
|
| 22 |
-
3.
|
| 23 |
-
4.
|
| 24 |
-
5.
|
| 25 |
-
-2.
|
| 26 |
-
-1.
|
| 27 |
-
-
|
| 28 |
-
-5.
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
6.
|
| 35 |
-
4.
|
| 36 |
-
7.
|
| 37 |
-
8.
|
| 38 |
-
9.
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-3.
|
| 43 |
-
-4.
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-2.
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
-
2 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.6670 -1.7702 1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.1863 -0.3053 1.4320 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.0978 0.5750 2.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.9392 1.1270 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.1324 -0.1907 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.0838 -1.4417 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-5.0421 -1.4387 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.9313 -0.0788 2.6695 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-4.5430 0.7786 4.0835 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 14 |
+
-5.0742 -1.1409 -3.7693 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-3.0577 -0.0729 -2.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.3361 -2.6567 -2.7419 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.5706 0.5580 0.2049 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.2775 -0.1337 -1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.9600 0.6498 1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.2777 0.2388 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
1.4013 1.0833 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.7920 1.1828 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.8051 0.3032 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
5.3671 -1.7184 -1.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.1280 2.4701 2.4045 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-1.0060 1.9653 1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-4.1485 -1.4561 -2.7009 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 28 |
+
-5.1019 1.1539 1.6050 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
0.0987 2.8138 1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.3021 2.3750 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.0941 2.3272 0.3401 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
6.0877 0.7718 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
7.0413 0.0034 -1.4643 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.6530 -1.2503 -1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
4.4062 -0.9613 -0.9519 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
7.5364 -2.1130 -2.3955 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
8.8109 -1.5226 -2.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
9.5794 -2.4763 -3.1966 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.4712 -2.4485 1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-1.2267 -2.1823 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-0.9088 -1.8285 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-3.2791 1.9957 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-4.5385 1.2997 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.6686 -1.5710 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-3.4761 -2.3499 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-5.6624 -2.3409 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-5.7081 -0.5727 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.3702 -0.2132 3.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-3.8996 0.3939 4.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-3.6531 0.8399 -2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-2.3651 -0.0908 -3.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
2.5473 -0.4027 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-1.6171 -1.0081 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-1.6307 0.7510 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
0.3819 -0.7607 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
5.0789 -2.7283 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
0.0116 3.8237 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
2.1381 3.0671 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
6.3896 1.7797 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
8.7598 -0.6686 -3.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
9.2942 -1.2574 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
2 1 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
| 66 |
15 2 1 0
|
6jsz/6jsz_input_conf_9.sdf
CHANGED
|
@@ -2,64 +2,64 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-3.
|
| 10 |
-
-4.
|
| 11 |
-
-
|
| 12 |
-
-1.
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
2.
|
| 18 |
-
-
|
| 19 |
-
-
|
| 20 |
-
|
| 21 |
-
1.
|
| 22 |
-
3.
|
| 23 |
-
4.
|
| 24 |
-
|
| 25 |
-
-2.
|
| 26 |
-
-1.
|
| 27 |
-
-
|
| 28 |
-
-3.
|
| 29 |
-
-0.
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
5.
|
| 33 |
-
6.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
-2.
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-5.
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
9.
|
| 62 |
-
|
| 63 |
2 1 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
58 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.8039 1.2438 1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.9958 0.3786 0.2051 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.7769 0.8908 -2.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.6717 -0.8706 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.5584 0.0216 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.1547 -0.7541 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-5.1785 -0.0081 2.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.6534 1.2359 -0.9326 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-0.9923 1.3988 -3.1191 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 14 |
+
-7.3032 1.4845 1.8601 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-5.9269 1.1123 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-7.3038 -0.8052 0.7901 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.8680 -0.9392 0.0954 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-4.4222 1.3359 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.9096 -0.7372 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.4597 -0.3686 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
1.5138 -1.2889 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.4171 0.3226 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.8984 0.2985 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
6.8570 -0.8844 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.3696 -2.5822 0.7309 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-1.1402 -2.0950 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-6.6217 0.4248 1.1429 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 28 |
+
-3.0167 -0.1742 -2.8039 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-0.1036 -3.0293 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.2191 -2.6313 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
2.8278 1.3959 -0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
5.6028 1.4791 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.9537 1.5046 -0.5621 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
7.5639 0.2978 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
5.5090 -0.9225 -0.1642 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
8.9268 0.2057 -0.6681 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
9.5309 1.4719 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
10.8661 1.2369 -1.0181 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.0314 0.6800 2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.7723 1.6030 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.4190 2.1472 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-4.7175 -1.1334 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-3.1717 -1.8304 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.6233 -1.6844 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-3.3609 -1.0540 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-5.5208 -0.6384 2.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-4.7585 0.9061 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-0.8403 1.8317 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-1.2862 1.0151 -4.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-6.1770 0.4501 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-6.4315 2.0684 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
3.5534 -1.6928 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-4.1044 1.8727 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-4.2627 2.0421 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
0.7015 0.6739 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
7.3684 -1.8409 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-0.3426 -4.0733 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
2.0063 -3.3781 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
5.1030 2.4424 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
9.4011 2.1376 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
9.1846 1.9366 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
2 1 1 1
|
| 64 |
2 5 1 0
|
| 65 |
2 8 1 0
|