Add batch 2
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 6WTN_RXT/6WTN_RXT_esmfold_fixed_aligned.pdb +0 -0
- 6WTN_RXT/6WTN_RXT_ligand.sdf +55 -0
- 6WTN_RXT/6WTN_RXT_protein_fixed.pdb +0 -0
- 6WTN_RXT/6WTN_input_conf_0.sdf +91 -0
- 6WTN_RXT/6WTN_input_conf_1.sdf +91 -0
- 6WTN_RXT/6WTN_input_conf_2.sdf +91 -0
- 6WTN_RXT/6WTN_input_conf_3.sdf +91 -0
- 6WTN_RXT/6WTN_input_conf_4.sdf +91 -0
- 6WTN_RXT/6WTN_input_conf_5.sdf +91 -0
- 6WTN_RXT/6WTN_input_conf_6.sdf +91 -0
- 6WTN_RXT/6WTN_input_conf_7.sdf +91 -0
- 6WTN_RXT/6WTN_input_conf_8.sdf +91 -0
- 6WTN_RXT/6WTN_input_conf_9.sdf +91 -0
- 6XBO_5MC/6XBO_5MC_esmfold_fixed_aligned.pdb +0 -0
- 6XBO_5MC/6XBO_5MC_ligand.sdf +51 -0
- 6XBO_5MC/6XBO_5MC_protein_fixed.pdb +0 -0
- 6XBO_5MC/6XBO_input_conf_0.sdf +83 -0
- 6XBO_5MC/6XBO_input_conf_1.sdf +83 -0
- 6XBO_5MC/6XBO_input_conf_2.sdf +83 -0
- 6XBO_5MC/6XBO_input_conf_3.sdf +83 -0
- 6XBO_5MC/6XBO_input_conf_4.sdf +83 -0
- 6XBO_5MC/6XBO_input_conf_5.sdf +83 -0
- 6XBO_5MC/6XBO_input_conf_6.sdf +83 -0
- 6XBO_5MC/6XBO_input_conf_7.sdf +83 -0
- 6XBO_5MC/6XBO_input_conf_8.sdf +83 -0
- 6XBO_5MC/6XBO_input_conf_9.sdf +83 -0
- 6XCT_478/6XCT_478_esmfold_fixed_aligned.pdb +0 -0
- 6XCT_478/6XCT_478_ligand.sdf +78 -0
- 6XCT_478/6XCT_478_protein_fixed.pdb +0 -0
- 6XCT_478/6XCT_input_conf_0.sdf +148 -0
- 6XCT_478/6XCT_input_conf_1.sdf +148 -0
- 6XCT_478/6XCT_input_conf_2.sdf +148 -0
- 6XCT_478/6XCT_input_conf_3.sdf +148 -0
- 6XCT_478/6XCT_input_conf_4.sdf +148 -0
- 6XCT_478/6XCT_input_conf_5.sdf +148 -0
- 6XCT_478/6XCT_input_conf_6.sdf +148 -0
- 6XCT_478/6XCT_input_conf_7.sdf +148 -0
- 6XCT_478/6XCT_input_conf_8.sdf +148 -0
- 6XCT_478/6XCT_input_conf_9.sdf +148 -0
- 6XG5_TOP/6XG5_TOP_esmfold_fixed_aligned.pdb +0 -0
- 6XG5_TOP/6XG5_TOP_ligand.sdf +49 -0
- 6XG5_TOP/6XG5_TOP_protein_fixed.pdb +0 -0
- 6XG5_TOP/6XG5_input_conf_0.sdf +85 -0
- 6XG5_TOP/6XG5_input_conf_1.sdf +85 -0
- 6XG5_TOP/6XG5_input_conf_2.sdf +85 -0
- 6XG5_TOP/6XG5_input_conf_3.sdf +85 -0
- 6XG5_TOP/6XG5_input_conf_4.sdf +85 -0
- 6XG5_TOP/6XG5_input_conf_5.sdf +85 -0
- 6XG5_TOP/6XG5_input_conf_6.sdf +85 -0
- 6XG5_TOP/6XG5_input_conf_7.sdf +85 -0
6WTN_RXT/6WTN_RXT_esmfold_fixed_aligned.pdb
ADDED
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The diff for this file is too large to render.
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6WTN_RXT/6WTN_RXT_ligand.sdf
ADDED
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@@ -0,0 +1,55 @@
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| 1 |
+
6WTN_RXT_A_1204
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| 2 |
+
RDKit 3D
|
| 3 |
+
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| 4 |
+
23 26 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
22.1360 11.3500 4.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
20.9320 10.4190 4.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
19.6430 11.0420 4.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
20.0330 12.4320 5.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
21.5540 12.4940 5.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
21.9470 12.2730 6.9940 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
23.4650 12.4620 7.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
23.9140 12.2380 8.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
24.3230 12.1000 9.5020 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
21.3960 13.3200 7.8700 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
20.9870 13.1530 9.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
21.3050 14.6740 7.5560 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
20.8130 15.3070 8.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
20.5870 14.3800 9.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
20.1140 14.6750 10.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
20.2030 15.9560 11.3170 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
19.8340 16.3000 12.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
19.4270 15.4860 13.5390 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
19.3500 14.1750 13.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
19.6960 13.7320 11.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
19.5280 12.3660 11.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
19.0750 12.0000 13.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
18.9790 13.1160 13.9610 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1 2 1 0
|
| 29 |
+
2 3 1 0
|
| 30 |
+
3 4 1 0
|
| 31 |
+
4 5 1 0
|
| 32 |
+
1 5 1 0
|
| 33 |
+
5 6 1 0
|
| 34 |
+
6 7 1 6
|
| 35 |
+
7 8 1 0
|
| 36 |
+
8 9 3 0
|
| 37 |
+
6 10 1 0
|
| 38 |
+
10 11 1 0
|
| 39 |
+
10 12 1 0
|
| 40 |
+
12 13 2 0
|
| 41 |
+
13 14 1 0
|
| 42 |
+
11 14 2 0
|
| 43 |
+
14 15 1 0
|
| 44 |
+
15 16 2 0
|
| 45 |
+
16 17 1 0
|
| 46 |
+
17 18 2 0
|
| 47 |
+
18 19 1 0
|
| 48 |
+
15 20 1 0
|
| 49 |
+
19 20 2 0
|
| 50 |
+
20 21 1 0
|
| 51 |
+
21 22 2 0
|
| 52 |
+
19 23 1 0
|
| 53 |
+
22 23 1 0
|
| 54 |
+
M END
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| 55 |
+
$$$$
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6WTN_RXT/6WTN_RXT_protein_fixed.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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6WTN_RXT/6WTN_input_conf_0.sdf
ADDED
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@@ -0,0 +1,91 @@
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| 1 |
+
6WTN_RXT_A_1204
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
41 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.8975 -2.0097 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.8516 -2.6730 1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 7 |
+
-4.1953 -1.9676 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 8 |
+
-3.9738 -0.8843 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-2.4705 -0.6007 0.1664 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.9285 0.1221 -1.0880 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.6272 1.4481 -1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.6106 2.4059 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.6214 3.1468 0.5784 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-0.4763 0.3040 -1.0698 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
0.3097 0.7379 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
0.2159 0.0738 -2.2026 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.4783 0.3507 -1.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.6079 0.7523 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
2.7507 1.1575 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
2.5255 1.9636 1.3391 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
3.5846 2.3618 2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
4.8777 2.0533 1.8755 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
5.0427 1.2420 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
4.0569 0.7479 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
4.7256 -0.0859 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
6.0754 -0.0552 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
6.2526 0.7589 0.4045 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-0.8707 -2.0027 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-1.9039 -2.5617 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-2.4921 -2.5363 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-2.9285 -3.7500 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-4.9829 -2.6628 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-4.5064 -1.5209 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.5774 0.0045 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.2633 -1.2646 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-2.2550 -0.0162 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-2.1117 -0.5459 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-3.6686 1.2500 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.1577 1.9086 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.0914 0.9987 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
2.2440 0.2591 -2.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
3.3665 3.0128 2.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
4.2780 -0.6607 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
6.9181 -0.5449 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
7.1289 0.9762 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1 2 1 0
|
| 47 |
+
2 3 1 0
|
| 48 |
+
3 4 1 0
|
| 49 |
+
4 5 1 0
|
| 50 |
+
1 5 1 0
|
| 51 |
+
5 6 1 0
|
| 52 |
+
6 7 1 0
|
| 53 |
+
7 8 1 0
|
| 54 |
+
8 9 3 0
|
| 55 |
+
6 10 1 0
|
| 56 |
+
10 11 1 0
|
| 57 |
+
10 12 1 0
|
| 58 |
+
12 13 2 0
|
| 59 |
+
13 14 1 0
|
| 60 |
+
11 14 2 0
|
| 61 |
+
14 15 1 0
|
| 62 |
+
15 16 2 0
|
| 63 |
+
16 17 1 0
|
| 64 |
+
17 18 2 0
|
| 65 |
+
18 19 1 0
|
| 66 |
+
15 20 1 0
|
| 67 |
+
19 20 2 0
|
| 68 |
+
20 21 1 0
|
| 69 |
+
21 22 2 0
|
| 70 |
+
19 23 1 0
|
| 71 |
+
22 23 1 0
|
| 72 |
+
1 24 1 0
|
| 73 |
+
1 25 1 0
|
| 74 |
+
2 26 1 0
|
| 75 |
+
2 27 1 0
|
| 76 |
+
3 28 1 0
|
| 77 |
+
3 29 1 0
|
| 78 |
+
4 30 1 0
|
| 79 |
+
4 31 1 0
|
| 80 |
+
5 32 1 6
|
| 81 |
+
6 33 1 6
|
| 82 |
+
7 34 1 0
|
| 83 |
+
7 35 1 0
|
| 84 |
+
11 36 1 0
|
| 85 |
+
13 37 1 0
|
| 86 |
+
17 38 1 0
|
| 87 |
+
21 39 1 0
|
| 88 |
+
22 40 1 0
|
| 89 |
+
23 41 1 0
|
| 90 |
+
M END
|
| 91 |
+
$$$$
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6WTN_RXT/6WTN_input_conf_1.sdf
ADDED
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@@ -0,0 +1,91 @@
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| 1 |
+
6WTN_RXT_A_1204
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
41 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.2181 -1.3680 1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-3.4292 -1.7891 2.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.5919 -1.8334 1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.0921 -1.1737 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-2.8094 -0.4332 0.3839 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.8556 -0.1546 -0.8000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.5087 0.7283 -1.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.6711 0.8087 -3.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-1.0248 0.8405 -4.0451 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-0.6084 0.4515 -0.3289 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
0.6312 -0.1151 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.6199 1.6934 0.1911 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.6595 1.9065 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.4970 0.8181 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
2.9144 0.6004 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
3.3451 -0.6805 0.4981 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.6617 -0.8856 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
5.6403 0.0317 0.7451 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
5.1628 1.2753 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.8399 1.6501 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.8449 3.0697 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
5.1471 3.5054 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
5.9360 2.4034 0.5974 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-1.4643 -0.8775 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-1.7571 -2.2470 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.2735 -2.7504 2.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-3.6337 -1.0423 3.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-5.4569 -1.2984 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-4.9083 -2.8635 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.8470 -0.5012 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.8807 -1.9464 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-3.0864 0.5143 0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-1.5716 -1.1149 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-3.4761 0.3078 -2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.7103 1.7363 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.8051 -1.1122 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
0.9201 2.8449 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
4.9709 -1.9209 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.9954 3.7122 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
5.5781 4.4973 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
6.9382 2.3961 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1 2 1 0
|
| 47 |
+
2 3 1 0
|
| 48 |
+
3 4 1 0
|
| 49 |
+
4 5 1 0
|
| 50 |
+
1 5 1 0
|
| 51 |
+
5 6 1 0
|
| 52 |
+
6 7 1 0
|
| 53 |
+
7 8 1 0
|
| 54 |
+
8 9 3 0
|
| 55 |
+
6 10 1 0
|
| 56 |
+
10 11 1 0
|
| 57 |
+
10 12 1 0
|
| 58 |
+
12 13 2 0
|
| 59 |
+
13 14 1 0
|
| 60 |
+
11 14 2 0
|
| 61 |
+
14 15 1 0
|
| 62 |
+
15 16 2 0
|
| 63 |
+
16 17 1 0
|
| 64 |
+
17 18 2 0
|
| 65 |
+
18 19 1 0
|
| 66 |
+
15 20 1 0
|
| 67 |
+
19 20 2 0
|
| 68 |
+
20 21 1 0
|
| 69 |
+
21 22 2 0
|
| 70 |
+
19 23 1 0
|
| 71 |
+
22 23 1 0
|
| 72 |
+
1 24 1 0
|
| 73 |
+
1 25 1 0
|
| 74 |
+
2 26 1 0
|
| 75 |
+
2 27 1 0
|
| 76 |
+
3 28 1 0
|
| 77 |
+
3 29 1 0
|
| 78 |
+
4 30 1 0
|
| 79 |
+
4 31 1 0
|
| 80 |
+
5 32 1 6
|
| 81 |
+
6 33 1 6
|
| 82 |
+
7 34 1 0
|
| 83 |
+
7 35 1 0
|
| 84 |
+
11 36 1 0
|
| 85 |
+
13 37 1 0
|
| 86 |
+
17 38 1 0
|
| 87 |
+
21 39 1 0
|
| 88 |
+
22 40 1 0
|
| 89 |
+
23 41 1 0
|
| 90 |
+
M END
|
| 91 |
+
$$$$
|
6WTN_RXT/6WTN_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,91 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6WTN_RXT_A_1204
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
41 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.7646 -0.8205 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-3.6563 -2.0565 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.6990 -2.7228 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.1663 -1.6713 -1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-2.0841 -0.9742 -0.3001 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.4809 0.3058 -0.9275 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.4558 1.4492 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.0898 1.2461 -2.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.5733 1.0695 -3.6089 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-0.3850 0.8040 -0.0856 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
0.9453 0.5207 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.6474 1.6197 0.9514 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.5564 1.8364 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.5987 1.2017 0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
3.0129 1.1800 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
3.3726 1.3519 2.3644 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.6838 1.3255 2.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
5.7190 1.1587 1.8247 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
5.3094 1.0186 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
4.0013 1.0201 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
4.0854 0.8717 -1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
5.4185 0.7642 -1.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
6.1499 0.8515 -0.5104 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.0373 -0.7609 1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.3875 0.0783 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-4.6601 -1.7623 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-3.2584 -2.7477 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-4.7060 -3.0569 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.0436 -3.6021 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-2.7726 -2.1174 -2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.9809 -0.9895 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-1.2589 -1.6918 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-0.9860 0.0006 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-1.9188 2.4058 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-3.2202 1.5683 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
1.2964 -0.1474 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
0.6355 2.4512 2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
4.9354 1.4551 3.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
3.2644 0.8548 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
5.9067 0.6417 -2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
7.1562 0.8157 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1 2 1 0
|
| 47 |
+
2 3 1 0
|
| 48 |
+
3 4 1 0
|
| 49 |
+
4 5 1 0
|
| 50 |
+
1 5 1 0
|
| 51 |
+
5 6 1 0
|
| 52 |
+
6 7 1 0
|
| 53 |
+
7 8 1 0
|
| 54 |
+
8 9 3 0
|
| 55 |
+
6 10 1 0
|
| 56 |
+
10 11 1 0
|
| 57 |
+
10 12 1 0
|
| 58 |
+
12 13 2 0
|
| 59 |
+
13 14 1 0
|
| 60 |
+
11 14 2 0
|
| 61 |
+
14 15 1 0
|
| 62 |
+
15 16 2 0
|
| 63 |
+
16 17 1 0
|
| 64 |
+
17 18 2 0
|
| 65 |
+
18 19 1 0
|
| 66 |
+
15 20 1 0
|
| 67 |
+
19 20 2 0
|
| 68 |
+
20 21 1 0
|
| 69 |
+
21 22 2 0
|
| 70 |
+
19 23 1 0
|
| 71 |
+
22 23 1 0
|
| 72 |
+
1 24 1 0
|
| 73 |
+
1 25 1 0
|
| 74 |
+
2 26 1 0
|
| 75 |
+
2 27 1 0
|
| 76 |
+
3 28 1 0
|
| 77 |
+
3 29 1 0
|
| 78 |
+
4 30 1 0
|
| 79 |
+
4 31 1 0
|
| 80 |
+
5 32 1 1
|
| 81 |
+
6 33 1 6
|
| 82 |
+
7 34 1 0
|
| 83 |
+
7 35 1 0
|
| 84 |
+
11 36 1 0
|
| 85 |
+
13 37 1 0
|
| 86 |
+
17 38 1 0
|
| 87 |
+
21 39 1 0
|
| 88 |
+
22 40 1 0
|
| 89 |
+
23 41 1 0
|
| 90 |
+
M END
|
| 91 |
+
$$$$
|
6WTN_RXT/6WTN_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,91 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6WTN_RXT_A_1204
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
41 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.1235 -0.6376 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-4.4693 -1.7326 1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.1671 -2.4707 1.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.1666 -1.9600 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-2.5976 -0.5081 0.5377 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.9789 0.1286 -0.7280 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.4980 1.5529 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.0484 2.0913 -2.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-1.7259 2.5434 -3.2867 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-0.5161 0.1104 -0.6572 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
0.2828 0.7655 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
0.1742 -0.6351 -1.5374 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.4491 -0.4255 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.5861 0.4568 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
2.7438 0.9510 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
2.5755 1.3340 1.8975 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
3.6542 1.7759 2.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
4.9131 1.9013 2.1188 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
5.0191 1.5284 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
4.0076 1.0518 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
4.6079 0.8216 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
5.9468 1.1409 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
6.1821 1.5659 0.1161 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.6278 0.3019 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-4.4565 -0.9424 -0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-5.2261 -2.4088 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-4.8807 -1.3041 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-3.2872 -3.5572 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-2.8253 -2.2218 2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-2.2481 -2.5437 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-1.1390 -2.0437 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-2.3247 0.0842 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-2.2476 -0.4938 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-2.1861 2.2275 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-3.5938 1.5581 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.1160 1.3879 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
2.2188 -0.9392 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
3.4859 2.0663 3.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
4.1208 0.4725 -2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
6.7445 1.1103 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
7.0656 1.8775 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1 2 1 0
|
| 47 |
+
2 3 1 0
|
| 48 |
+
3 4 1 0
|
| 49 |
+
4 5 1 0
|
| 50 |
+
1 5 1 0
|
| 51 |
+
5 6 1 0
|
| 52 |
+
6 7 1 0
|
| 53 |
+
7 8 1 0
|
| 54 |
+
8 9 3 0
|
| 55 |
+
6 10 1 0
|
| 56 |
+
10 11 1 0
|
| 57 |
+
10 12 1 0
|
| 58 |
+
12 13 2 0
|
| 59 |
+
13 14 1 0
|
| 60 |
+
11 14 2 0
|
| 61 |
+
14 15 1 0
|
| 62 |
+
15 16 2 0
|
| 63 |
+
16 17 1 0
|
| 64 |
+
17 18 2 0
|
| 65 |
+
18 19 1 0
|
| 66 |
+
15 20 1 0
|
| 67 |
+
19 20 2 0
|
| 68 |
+
20 21 1 0
|
| 69 |
+
21 22 2 0
|
| 70 |
+
19 23 1 0
|
| 71 |
+
22 23 1 0
|
| 72 |
+
1 24 1 0
|
| 73 |
+
1 25 1 0
|
| 74 |
+
2 26 1 0
|
| 75 |
+
2 27 1 0
|
| 76 |
+
3 28 1 0
|
| 77 |
+
3 29 1 0
|
| 78 |
+
4 30 1 0
|
| 79 |
+
4 31 1 0
|
| 80 |
+
5 32 1 1
|
| 81 |
+
6 33 1 6
|
| 82 |
+
7 34 1 0
|
| 83 |
+
7 35 1 0
|
| 84 |
+
11 36 1 0
|
| 85 |
+
13 37 1 0
|
| 86 |
+
17 38 1 0
|
| 87 |
+
21 39 1 0
|
| 88 |
+
22 40 1 0
|
| 89 |
+
23 41 1 0
|
| 90 |
+
M END
|
| 91 |
+
$$$$
|
6WTN_RXT/6WTN_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,91 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6WTN_RXT_A_1204
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
41 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.4883 -1.2331 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-3.7141 -2.6260 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.3815 -3.0503 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.4284 -1.8787 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-2.3440 -0.6569 -0.1512 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.6370 0.5716 -0.7718 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.5618 1.7854 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.3017 1.6982 -2.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.8719 1.6131 -3.2381 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-0.4953 0.9731 0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
0.8282 0.8772 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.7082 1.5275 1.2657 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.5253 1.7825 1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.5315 1.3702 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
2.9641 1.5026 0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
3.4246 2.5334 1.6780 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.7567 2.6830 1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
5.7228 1.9200 1.2561 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
5.2130 0.9038 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.8710 0.6173 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.8391 -0.5721 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
5.1415 -0.9505 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
5.9652 -0.0412 -0.0967 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.1971 -1.3166 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-4.3989 -0.6296 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-4.4856 -2.5943 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-4.0530 -3.3276 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.5112 -3.2527 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-1.9936 -3.9641 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-0.8446 -2.0374 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-0.7263 -1.7818 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-2.7335 -0.3941 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-1.2053 0.2825 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-3.2599 1.8804 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.9768 2.7142 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
1.1445 0.4857 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
0.6504 2.2558 2.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
5.0911 3.5244 2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.9615 -1.1059 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
5.5506 -1.7866 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
6.9751 -0.0521 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1 2 1 0
|
| 47 |
+
2 3 1 0
|
| 48 |
+
3 4 1 0
|
| 49 |
+
4 5 1 0
|
| 50 |
+
1 5 1 0
|
| 51 |
+
5 6 1 0
|
| 52 |
+
6 7 1 0
|
| 53 |
+
7 8 1 0
|
| 54 |
+
8 9 3 0
|
| 55 |
+
6 10 1 0
|
| 56 |
+
10 11 1 0
|
| 57 |
+
10 12 1 0
|
| 58 |
+
12 13 2 0
|
| 59 |
+
13 14 1 0
|
| 60 |
+
11 14 2 0
|
| 61 |
+
14 15 1 0
|
| 62 |
+
15 16 2 0
|
| 63 |
+
16 17 1 0
|
| 64 |
+
17 18 2 0
|
| 65 |
+
18 19 1 0
|
| 66 |
+
15 20 1 0
|
| 67 |
+
19 20 2 0
|
| 68 |
+
20 21 1 0
|
| 69 |
+
21 22 2 0
|
| 70 |
+
19 23 1 0
|
| 71 |
+
22 23 1 0
|
| 72 |
+
1 24 1 0
|
| 73 |
+
1 25 1 0
|
| 74 |
+
2 26 1 0
|
| 75 |
+
2 27 1 0
|
| 76 |
+
3 28 1 0
|
| 77 |
+
3 29 1 0
|
| 78 |
+
4 30 1 0
|
| 79 |
+
4 31 1 0
|
| 80 |
+
5 32 1 1
|
| 81 |
+
6 33 1 6
|
| 82 |
+
7 34 1 0
|
| 83 |
+
7 35 1 0
|
| 84 |
+
11 36 1 0
|
| 85 |
+
13 37 1 0
|
| 86 |
+
17 38 1 0
|
| 87 |
+
21 39 1 0
|
| 88 |
+
22 40 1 0
|
| 89 |
+
23 41 1 0
|
| 90 |
+
M END
|
| 91 |
+
$$$$
|
6WTN_RXT/6WTN_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,91 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6WTN_RXT_A_1204
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
41 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.8963 -0.1483 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-4.7237 0.8376 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.9430 1.0795 1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.6996 0.2022 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-2.4663 0.0315 -0.1424 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.5254 -1.1452 -0.4881 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-1.4254 -1.4725 -1.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.9588 -0.3327 -2.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-0.6001 0.5863 -3.3964 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-0.1861 -1.0012 0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
0.6214 0.1014 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
0.3910 -2.0764 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.5863 -1.6227 1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.8052 -0.2769 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
2.9559 0.5594 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
3.6985 0.2762 2.0208 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.7702 1.0499 2.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
5.2266 2.0887 1.5524 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.4719 2.3072 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.3406 1.6040 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.9167 2.1884 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
3.7771 3.2255 -1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
4.7139 3.2880 -0.4569 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.2503 -1.1699 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.9852 0.0481 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-5.7264 0.4449 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-4.8430 1.7814 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-4.5372 0.8418 2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.6588 2.1362 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-2.8968 -0.7662 1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-1.8474 0.6603 1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-2.0676 0.9740 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-1.9425 -2.0412 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-2.4035 -1.7968 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.7442 -2.3191 -2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.2932 1.0456 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
2.2605 -2.2892 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
5.3360 0.8033 3.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.0796 1.8832 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
3.8060 3.9137 -2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
5.4842 3.9382 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1 2 1 0
|
| 47 |
+
2 3 1 0
|
| 48 |
+
3 4 1 0
|
| 49 |
+
4 5 1 0
|
| 50 |
+
1 5 1 0
|
| 51 |
+
5 6 1 0
|
| 52 |
+
6 7 1 0
|
| 53 |
+
7 8 1 0
|
| 54 |
+
8 9 3 0
|
| 55 |
+
6 10 1 0
|
| 56 |
+
10 11 1 0
|
| 57 |
+
10 12 1 0
|
| 58 |
+
12 13 2 0
|
| 59 |
+
13 14 1 0
|
| 60 |
+
11 14 2 0
|
| 61 |
+
14 15 1 0
|
| 62 |
+
15 16 2 0
|
| 63 |
+
16 17 1 0
|
| 64 |
+
17 18 2 0
|
| 65 |
+
18 19 1 0
|
| 66 |
+
15 20 1 0
|
| 67 |
+
19 20 2 0
|
| 68 |
+
20 21 1 0
|
| 69 |
+
21 22 2 0
|
| 70 |
+
19 23 1 0
|
| 71 |
+
22 23 1 0
|
| 72 |
+
1 24 1 0
|
| 73 |
+
1 25 1 0
|
| 74 |
+
2 26 1 0
|
| 75 |
+
2 27 1 0
|
| 76 |
+
3 28 1 0
|
| 77 |
+
3 29 1 0
|
| 78 |
+
4 30 1 0
|
| 79 |
+
4 31 1 0
|
| 80 |
+
5 32 1 6
|
| 81 |
+
6 33 1 1
|
| 82 |
+
7 34 1 0
|
| 83 |
+
7 35 1 0
|
| 84 |
+
11 36 1 0
|
| 85 |
+
13 37 1 0
|
| 86 |
+
17 38 1 0
|
| 87 |
+
21 39 1 0
|
| 88 |
+
22 40 1 0
|
| 89 |
+
23 41 1 0
|
| 90 |
+
M END
|
| 91 |
+
$$$$
|
6WTN_RXT/6WTN_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,91 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6WTN_RXT_A_1204
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
41 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.9645 -1.7120 -1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-3.2109 -2.9420 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.7558 -2.5605 0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.1377 -1.1663 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.7879 -1.0196 -0.8834 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.4526 0.3986 -1.4005 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.6104 1.3612 -1.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.5525 1.6150 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-4.3624 1.7937 0.1836 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-0.3890 1.0189 -0.6089 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
0.9465 0.7252 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.6692 2.0000 0.2614 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.5229 2.3270 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.5725 1.5442 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
2.9876 1.6204 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
3.4773 2.8307 0.8799 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.7966 2.9286 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
5.7230 1.9584 1.0581 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
5.1813 0.7802 0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.8471 0.5182 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.7657 -0.8785 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
5.0364 -1.4059 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
5.8867 -0.3853 0.5929 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.7424 -1.9809 -2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.8637 -1.0884 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-2.6133 -3.7850 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-4.2618 -3.2494 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.0145 -3.2826 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.5895 -2.5674 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-1.2594 -1.0696 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-2.8700 -0.4246 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-0.8957 -1.6407 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-0.9709 0.2390 -2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-2.2049 2.3206 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-3.1747 0.9566 -2.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
1.3233 -0.0202 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
0.5854 3.1201 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
5.1561 3.9137 1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.8746 -1.4450 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
5.4051 -2.4142 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
6.8824 -0.4569 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1 2 1 0
|
| 47 |
+
2 3 1 0
|
| 48 |
+
3 4 1 0
|
| 49 |
+
4 5 1 0
|
| 50 |
+
1 5 1 0
|
| 51 |
+
5 6 1 0
|
| 52 |
+
6 7 1 0
|
| 53 |
+
7 8 1 0
|
| 54 |
+
8 9 3 0
|
| 55 |
+
6 10 1 0
|
| 56 |
+
10 11 1 0
|
| 57 |
+
10 12 1 0
|
| 58 |
+
12 13 2 0
|
| 59 |
+
13 14 1 0
|
| 60 |
+
11 14 2 0
|
| 61 |
+
14 15 1 0
|
| 62 |
+
15 16 2 0
|
| 63 |
+
16 17 1 0
|
| 64 |
+
17 18 2 0
|
| 65 |
+
18 19 1 0
|
| 66 |
+
15 20 1 0
|
| 67 |
+
19 20 2 0
|
| 68 |
+
20 21 1 0
|
| 69 |
+
21 22 2 0
|
| 70 |
+
19 23 1 0
|
| 71 |
+
22 23 1 0
|
| 72 |
+
1 24 1 0
|
| 73 |
+
1 25 1 0
|
| 74 |
+
2 26 1 0
|
| 75 |
+
2 27 1 0
|
| 76 |
+
3 28 1 0
|
| 77 |
+
3 29 1 0
|
| 78 |
+
4 30 1 0
|
| 79 |
+
4 31 1 0
|
| 80 |
+
5 32 1 6
|
| 81 |
+
6 33 1 6
|
| 82 |
+
7 34 1 0
|
| 83 |
+
7 35 1 0
|
| 84 |
+
11 36 1 0
|
| 85 |
+
13 37 1 0
|
| 86 |
+
17 38 1 0
|
| 87 |
+
21 39 1 0
|
| 88 |
+
22 40 1 0
|
| 89 |
+
23 41 1 0
|
| 90 |
+
M END
|
| 91 |
+
$$$$
|
6WTN_RXT/6WTN_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,91 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6WTN_RXT_A_1204
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
41 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.9130 -1.1392 1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.6082 -2.4304 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.7421 -2.6430 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.6145 -1.5252 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-2.1556 -1.0717 -0.1853 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.8693 0.2815 -0.8770 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.4533 1.5133 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.4176 2.7065 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.4196 3.6644 -1.6829 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-0.4301 0.4255 -1.1238 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
0.5528 0.7422 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
0.0384 0.2062 -2.3646 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.3504 0.4310 -2.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.7406 0.7339 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
3.0534 1.0482 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
3.9292 1.6149 -1.2853 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
5.1545 1.9286 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
5.6495 1.7376 0.4059 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.7533 1.1512 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.4558 0.7725 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.9195 0.1652 2.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
3.8847 0.2154 3.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
4.9923 0.8213 2.5183 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.3766 -0.2956 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-0.8504 -1.1569 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-2.9762 -2.3732 2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-1.9069 -3.2715 1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-4.7225 -2.6187 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.6389 -3.6237 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.3087 -0.7175 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.8661 -1.8729 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-1.5363 -1.8454 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-2.3233 0.2259 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-1.9211 1.7303 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-3.4979 1.3319 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.3321 0.9601 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
1.9765 0.3572 -3.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
5.8251 2.3930 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
1.9379 -0.2741 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
3.8826 -0.1327 4.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
5.8685 0.9960 2.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1 2 1 0
|
| 47 |
+
2 3 1 0
|
| 48 |
+
3 4 1 0
|
| 49 |
+
4 5 1 0
|
| 50 |
+
1 5 1 0
|
| 51 |
+
5 6 1 0
|
| 52 |
+
6 7 1 0
|
| 53 |
+
7 8 1 0
|
| 54 |
+
8 9 3 0
|
| 55 |
+
6 10 1 0
|
| 56 |
+
10 11 1 0
|
| 57 |
+
10 12 1 0
|
| 58 |
+
12 13 2 0
|
| 59 |
+
13 14 1 0
|
| 60 |
+
11 14 2 0
|
| 61 |
+
14 15 1 0
|
| 62 |
+
15 16 2 0
|
| 63 |
+
16 17 1 0
|
| 64 |
+
17 18 2 0
|
| 65 |
+
18 19 1 0
|
| 66 |
+
15 20 1 0
|
| 67 |
+
19 20 2 0
|
| 68 |
+
20 21 1 0
|
| 69 |
+
21 22 2 0
|
| 70 |
+
19 23 1 0
|
| 71 |
+
22 23 1 0
|
| 72 |
+
1 24 1 0
|
| 73 |
+
1 25 1 0
|
| 74 |
+
2 26 1 0
|
| 75 |
+
2 27 1 0
|
| 76 |
+
3 28 1 0
|
| 77 |
+
3 29 1 0
|
| 78 |
+
4 30 1 0
|
| 79 |
+
4 31 1 0
|
| 80 |
+
5 32 1 6
|
| 81 |
+
6 33 1 6
|
| 82 |
+
7 34 1 0
|
| 83 |
+
7 35 1 0
|
| 84 |
+
11 36 1 0
|
| 85 |
+
13 37 1 0
|
| 86 |
+
17 38 1 0
|
| 87 |
+
21 39 1 0
|
| 88 |
+
22 40 1 0
|
| 89 |
+
23 41 1 0
|
| 90 |
+
M END
|
| 91 |
+
$$$$
|
6WTN_RXT/6WTN_input_conf_8.sdf
ADDED
|
@@ -0,0 +1,91 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6WTN_RXT_A_1204
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
41 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.3797 -2.1431 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-4.0095 -2.6948 0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.1527 -1.4754 1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.0978 -0.4676 1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-2.3516 -1.1487 0.1753 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.7360 -0.2263 -0.9013 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.6887 0.8335 -1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.1589 1.3896 -2.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-1.7613 1.8014 -3.7423 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-0.5069 0.3915 -0.3946 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
0.7709 0.0348 -0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.5744 1.4158 0.4758 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.7087 1.7222 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.6028 0.8814 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
3.0469 0.8502 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
3.6061 0.2806 -1.1789 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.9464 0.2749 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
5.8378 0.7720 -0.4025 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
5.2363 1.3069 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.8717 1.3818 0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.7373 1.9969 2.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
5.0020 2.2939 2.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
5.9014 1.8786 1.7186 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.1423 -1.6523 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-2.9142 -2.9308 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-4.9670 -3.1862 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-3.3384 -3.4288 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-5.1542 -1.0378 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-4.0238 -1.7418 2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-3.6008 0.4556 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-2.4101 -0.2093 2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-1.5372 -1.7412 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-1.4073 -0.8776 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-3.6659 0.3890 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.8676 1.6508 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.9927 -0.7670 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
0.9298 2.5562 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
5.3573 -0.1885 -2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2.8219 2.1948 2.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
5.3354 2.7610 3.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
6.9073 1.9535 1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1 2 1 0
|
| 47 |
+
2 3 1 0
|
| 48 |
+
3 4 1 0
|
| 49 |
+
4 5 1 0
|
| 50 |
+
1 5 1 0
|
| 51 |
+
5 6 1 0
|
| 52 |
+
6 7 1 0
|
| 53 |
+
7 8 1 0
|
| 54 |
+
8 9 3 0
|
| 55 |
+
6 10 1 0
|
| 56 |
+
10 11 1 0
|
| 57 |
+
10 12 1 0
|
| 58 |
+
12 13 2 0
|
| 59 |
+
13 14 1 0
|
| 60 |
+
11 14 2 0
|
| 61 |
+
14 15 1 0
|
| 62 |
+
15 16 2 0
|
| 63 |
+
16 17 1 0
|
| 64 |
+
17 18 2 0
|
| 65 |
+
18 19 1 0
|
| 66 |
+
15 20 1 0
|
| 67 |
+
19 20 2 0
|
| 68 |
+
20 21 1 0
|
| 69 |
+
21 22 2 0
|
| 70 |
+
19 23 1 0
|
| 71 |
+
22 23 1 0
|
| 72 |
+
1 24 1 0
|
| 73 |
+
1 25 1 0
|
| 74 |
+
2 26 1 0
|
| 75 |
+
2 27 1 0
|
| 76 |
+
3 28 1 0
|
| 77 |
+
3 29 1 0
|
| 78 |
+
4 30 1 0
|
| 79 |
+
4 31 1 0
|
| 80 |
+
5 32 1 6
|
| 81 |
+
6 33 1 6
|
| 82 |
+
7 34 1 0
|
| 83 |
+
7 35 1 0
|
| 84 |
+
11 36 1 0
|
| 85 |
+
13 37 1 0
|
| 86 |
+
17 38 1 0
|
| 87 |
+
21 39 1 0
|
| 88 |
+
22 40 1 0
|
| 89 |
+
23 41 1 0
|
| 90 |
+
M END
|
| 91 |
+
$$$$
|
6WTN_RXT/6WTN_input_conf_9.sdf
ADDED
|
@@ -0,0 +1,91 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6WTN_RXT_A_1204
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
41 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.1463 -0.8316 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-3.9856 -1.9899 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.0463 -1.4846 2.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.6600 -0.0641 1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-2.8620 -0.0077 0.0906 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.6539 -0.5802 -0.7054 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-1.8762 -0.7459 -2.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.4712 0.4264 -2.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.9903 1.3056 -3.4269 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-0.4255 0.1813 -0.4625 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
0.7293 -0.2926 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.3503 1.4741 -0.8152 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.8831 1.8318 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.6202 0.7634 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
2.9615 0.6794 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
3.2240 -0.3122 1.5310 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.4643 -0.3857 2.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
5.5154 0.4069 1.7831 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
5.2083 1.3550 0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.9817 1.5637 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
4.1669 2.6669 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
5.4722 3.0974 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
6.0913 2.2925 0.4257 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-5.0052 -0.2202 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-4.3485 -1.1772 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.5407 -2.8565 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-4.9515 -2.3067 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.1584 -2.1247 2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.5238 -1.5011 2.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-3.3474 0.6433 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-1.6509 0.1960 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-3.0434 1.0306 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-1.4319 -1.5855 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-2.5326 -1.6076 -2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.9281 -0.9924 -2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.8300 -1.3150 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
1.1805 2.8613 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
4.6360 -1.1842 2.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
3.4359 3.1027 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
6.0110 3.8979 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
7.0535 2.3530 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1 2 1 0
|
| 47 |
+
2 3 1 0
|
| 48 |
+
3 4 1 0
|
| 49 |
+
4 5 1 0
|
| 50 |
+
1 5 1 0
|
| 51 |
+
5 6 1 0
|
| 52 |
+
6 7 1 0
|
| 53 |
+
7 8 1 0
|
| 54 |
+
8 9 3 0
|
| 55 |
+
6 10 1 0
|
| 56 |
+
10 11 1 0
|
| 57 |
+
10 12 1 0
|
| 58 |
+
12 13 2 0
|
| 59 |
+
13 14 1 0
|
| 60 |
+
11 14 2 0
|
| 61 |
+
14 15 1 0
|
| 62 |
+
15 16 2 0
|
| 63 |
+
16 17 1 0
|
| 64 |
+
17 18 2 0
|
| 65 |
+
18 19 1 0
|
| 66 |
+
15 20 1 0
|
| 67 |
+
19 20 2 0
|
| 68 |
+
20 21 1 0
|
| 69 |
+
21 22 2 0
|
| 70 |
+
19 23 1 0
|
| 71 |
+
22 23 1 0
|
| 72 |
+
1 24 1 0
|
| 73 |
+
1 25 1 0
|
| 74 |
+
2 26 1 0
|
| 75 |
+
2 27 1 0
|
| 76 |
+
3 28 1 0
|
| 77 |
+
3 29 1 0
|
| 78 |
+
4 30 1 0
|
| 79 |
+
4 31 1 0
|
| 80 |
+
5 32 1 6
|
| 81 |
+
6 33 1 1
|
| 82 |
+
7 34 1 0
|
| 83 |
+
7 35 1 0
|
| 84 |
+
11 36 1 0
|
| 85 |
+
13 37 1 0
|
| 86 |
+
17 38 1 0
|
| 87 |
+
21 39 1 0
|
| 88 |
+
22 40 1 0
|
| 89 |
+
23 41 1 0
|
| 90 |
+
M END
|
| 91 |
+
$$$$
|
6XBO_5MC/6XBO_5MC_esmfold_fixed_aligned.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6XBO_5MC/6XBO_5MC_ligand.sdf
ADDED
|
@@ -0,0 +1,51 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6XBO_5MC_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
22 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
14.5190 -15.6360 9.0380 P 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
13.8480 -14.9920 7.8790 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
15.7590 -16.6100 8.7720 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
13.4250 -16.3520 9.9670 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
15.0370 -14.4090 9.9080 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
16.1040 -13.5960 9.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
16.4090 -12.5000 10.4410 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
17.7130 -11.9590 10.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
15.4290 -11.3290 10.4450 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 14 |
+
15.1820 -10.9200 11.7980 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
16.1810 -10.2300 9.6820 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 16 |
+
15.8550 -8.9230 10.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
17.6400 -10.5580 9.9950 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
18.6110 -10.2130 8.9530 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
19.5490 -9.2910 9.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
19.5130 -8.7220 10.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
20.4870 -8.9760 8.3300 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
20.5460 -9.5920 7.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
21.5250 -9.2460 6.2470 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
19.5970 -10.6010 6.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
18.6400 -10.9050 7.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
19.6520 -11.3220 5.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
1 2 2 0
|
| 28 |
+
1 3 1 0
|
| 29 |
+
1 4 1 0
|
| 30 |
+
1 5 1 0
|
| 31 |
+
5 6 1 0
|
| 32 |
+
7 6 1 6
|
| 33 |
+
7 8 1 0
|
| 34 |
+
7 9 1 0
|
| 35 |
+
9 10 1 1
|
| 36 |
+
9 11 1 0
|
| 37 |
+
11 12 1 1
|
| 38 |
+
8 13 1 0
|
| 39 |
+
11 13 1 0
|
| 40 |
+
13 14 1 6
|
| 41 |
+
14 15 1 0
|
| 42 |
+
15 16 2 0
|
| 43 |
+
15 17 1 0
|
| 44 |
+
17 18 2 0
|
| 45 |
+
18 19 1 0
|
| 46 |
+
18 20 1 0
|
| 47 |
+
14 21 1 0
|
| 48 |
+
20 21 2 0
|
| 49 |
+
20 22 1 0
|
| 50 |
+
M END
|
| 51 |
+
$$$$
|
6XBO_5MC/6XBO_5MC_protein_fixed.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6XBO_5MC/6XBO_input_conf_0.sdf
ADDED
|
@@ -0,0 +1,83 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6XBO_5MC_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
38 39 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.9871 0.3414 -1.7581 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 6 |
+
4.9160 -0.6965 -2.2799 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
3.3452 1.3117 -2.8474 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
4.7398 1.4053 -0.8357 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
2.7426 -0.1548 -0.8883 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
3.0398 -0.9832 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.7573 -1.4564 0.9096 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
0.9793 -0.3301 1.3605 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
0.8380 -2.2559 -0.0021 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.2483 -3.6111 -0.1377 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.4937 -2.1343 0.7161 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.5744 -3.1600 1.7252 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-0.4097 -0.7262 1.3420 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.2333 0.2503 0.6440 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.6120 0.1302 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.0689 -0.7690 1.5354 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.4384 1.0146 0.1863 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.9375 1.9211 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.8469 2.7504 -1.1967 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.4790 2.0681 -0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-0.7013 1.2018 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-0.9720 3.1399 -1.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.8725 2.0447 -2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.6818 1.4464 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
3.6311 -0.3923 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
3.6336 -1.8421 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
2.0344 -2.0478 1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
0.7671 -1.8002 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
0.8223 -4.0876 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-1.3386 -2.2872 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-1.4575 -3.0609 2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-0.7360 -0.7560 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.7957 2.4030 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-3.6473 3.0361 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
0.3791 1.2284 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-1.3391 2.9887 -2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-1.2995 4.1248 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
0.1226 3.1513 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
1 2 2 0
|
| 44 |
+
1 3 1 6
|
| 45 |
+
1 4 1 0
|
| 46 |
+
1 5 1 0
|
| 47 |
+
5 6 1 0
|
| 48 |
+
7 6 1 0
|
| 49 |
+
7 8 1 0
|
| 50 |
+
7 9 1 0
|
| 51 |
+
9 10 1 0
|
| 52 |
+
9 11 1 0
|
| 53 |
+
11 12 1 0
|
| 54 |
+
8 13 1 0
|
| 55 |
+
11 13 1 0
|
| 56 |
+
13 14 1 0
|
| 57 |
+
14 15 1 0
|
| 58 |
+
15 16 2 0
|
| 59 |
+
15 17 1 0
|
| 60 |
+
17 18 2 0
|
| 61 |
+
18 19 1 0
|
| 62 |
+
18 20 1 0
|
| 63 |
+
14 21 1 0
|
| 64 |
+
20 21 2 0
|
| 65 |
+
20 22 1 0
|
| 66 |
+
3 23 1 0
|
| 67 |
+
4 24 1 0
|
| 68 |
+
6 25 1 0
|
| 69 |
+
6 26 1 0
|
| 70 |
+
7 27 1 1
|
| 71 |
+
9 28 1 6
|
| 72 |
+
10 29 1 0
|
| 73 |
+
11 30 1 6
|
| 74 |
+
12 31 1 0
|
| 75 |
+
13 32 1 1
|
| 76 |
+
19 33 1 0
|
| 77 |
+
19 34 1 0
|
| 78 |
+
21 35 1 0
|
| 79 |
+
22 36 1 0
|
| 80 |
+
22 37 1 0
|
| 81 |
+
22 38 1 0
|
| 82 |
+
M END
|
| 83 |
+
$$$$
|
6XBO_5MC/6XBO_input_conf_1.sdf
ADDED
|
@@ -0,0 +1,83 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6XBO_5MC_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
38 39 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.6911 -0.7803 -1.8989 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 6 |
+
4.1261 -0.6422 -3.2675 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
5.4532 0.5137 -1.3660 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
5.8273 -1.8963 -1.8002 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.6794 -1.1799 -0.7272 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.5765 -0.3115 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.8693 -0.6969 0.7828 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
0.8223 0.2621 1.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.2069 -2.0817 0.7199 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.1336 -2.6316 2.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.1892 -1.7337 0.2182 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 16 |
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|
| 17 |
+
-0.4333 -0.4393 1.0072 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.4731 0.4483 0.4901 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.3951 0.9214 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.4860 0.5851 -1.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.3871 1.7571 -1.2720 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.3352 2.1413 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-4.2685 2.9782 -1.0277 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-3.4334 1.7082 0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.4747 0.8682 1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-4.5270 2.2185 1.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
6.0240 0.8912 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.5703 -2.6972 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
1.9042 -0.3757 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.9236 0.7257 -0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
2.5869 -0.6568 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
1.7179 -2.8121 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
2.0225 -2.9581 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-0.1409 -1.5798 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-2.0007 -2.4295 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-0.6956 -0.7059 2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-5.2234 2.8764 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-4.1874 3.0129 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.4476 0.4972 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-5.5062 1.9343 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-4.4565 1.8122 2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-4.4830 3.3097 1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
1 2 2 0
|
| 44 |
+
1 3 1 1
|
| 45 |
+
1 4 1 0
|
| 46 |
+
1 5 1 0
|
| 47 |
+
5 6 1 0
|
| 48 |
+
7 6 1 0
|
| 49 |
+
7 8 1 0
|
| 50 |
+
7 9 1 0
|
| 51 |
+
9 10 1 0
|
| 52 |
+
9 11 1 0
|
| 53 |
+
11 12 1 0
|
| 54 |
+
8 13 1 0
|
| 55 |
+
11 13 1 0
|
| 56 |
+
13 14 1 0
|
| 57 |
+
14 15 1 0
|
| 58 |
+
15 16 2 0
|
| 59 |
+
15 17 1 0
|
| 60 |
+
17 18 2 0
|
| 61 |
+
18 19 1 0
|
| 62 |
+
18 20 1 0
|
| 63 |
+
14 21 1 0
|
| 64 |
+
20 21 2 0
|
| 65 |
+
20 22 1 0
|
| 66 |
+
3 23 1 0
|
| 67 |
+
4 24 1 0
|
| 68 |
+
6 25 1 0
|
| 69 |
+
6 26 1 0
|
| 70 |
+
7 27 1 1
|
| 71 |
+
9 28 1 6
|
| 72 |
+
10 29 1 0
|
| 73 |
+
11 30 1 6
|
| 74 |
+
12 31 1 0
|
| 75 |
+
13 32 1 1
|
| 76 |
+
19 33 1 0
|
| 77 |
+
19 34 1 0
|
| 78 |
+
21 35 1 0
|
| 79 |
+
22 36 1 0
|
| 80 |
+
22 37 1 0
|
| 81 |
+
22 38 1 0
|
| 82 |
+
M END
|
| 83 |
+
$$$$
|
6XBO_5MC/6XBO_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,83 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6XBO_5MC_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
38 39 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.9898 -0.8294 -1.5974 P 0 0 1 0 0 0 0 0 0 0 0 0
|
| 6 |
+
5.8310 -1.9669 -2.0604 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
5.7722 0.1338 -0.5964 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
4.5575 0.1502 -2.7763 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.6430 -1.2284 -0.8323 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.7478 -0.1858 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.6713 -0.7330 0.4573 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
0.7479 0.3007 0.8257 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
0.8501 -1.8467 -0.1853 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.4710 -3.1311 -0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.4398 -1.8021 0.6203 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.3257 -2.7007 1.7441 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-0.5109 -0.3414 1.1133 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.5956 0.4844 0.5866 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.8012 0.5660 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.1117 -0.0736 -1.5799 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.8180 1.3633 -1.2542 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.5315 2.0617 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-4.5209 2.8206 -0.9938 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-3.3182 2.0522 1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.3402 1.2458 1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-4.1418 2.9179 1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
6.4099 -0.3715 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.2387 0.1834 -3.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
2.2937 0.2366 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
3.2884 0.6248 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
2.1533 -1.1094 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
0.6582 -1.6407 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
2.3264 -3.0545 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-1.3153 -2.1297 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
0.2219 -3.4421 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-0.5946 -0.3563 2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-5.3882 2.8940 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-4.6684 2.5654 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.0920 1.1723 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-3.8260 2.8397 2.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-5.1964 2.6284 1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-4.0529 3.9690 1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
1 2 2 0
|
| 44 |
+
1 3 1 6
|
| 45 |
+
1 4 1 0
|
| 46 |
+
1 5 1 0
|
| 47 |
+
5 6 1 0
|
| 48 |
+
7 6 1 0
|
| 49 |
+
7 8 1 0
|
| 50 |
+
7 9 1 0
|
| 51 |
+
9 10 1 0
|
| 52 |
+
9 11 1 0
|
| 53 |
+
11 12 1 0
|
| 54 |
+
8 13 1 0
|
| 55 |
+
11 13 1 0
|
| 56 |
+
13 14 1 0
|
| 57 |
+
14 15 1 0
|
| 58 |
+
15 16 2 0
|
| 59 |
+
15 17 1 0
|
| 60 |
+
17 18 2 0
|
| 61 |
+
18 19 1 0
|
| 62 |
+
18 20 1 0
|
| 63 |
+
14 21 1 0
|
| 64 |
+
20 21 2 0
|
| 65 |
+
20 22 1 0
|
| 66 |
+
3 23 1 0
|
| 67 |
+
4 24 1 0
|
| 68 |
+
6 25 1 0
|
| 69 |
+
6 26 1 0
|
| 70 |
+
7 27 1 1
|
| 71 |
+
9 28 1 6
|
| 72 |
+
10 29 1 0
|
| 73 |
+
11 30 1 6
|
| 74 |
+
12 31 1 0
|
| 75 |
+
13 32 1 1
|
| 76 |
+
19 33 1 0
|
| 77 |
+
19 34 1 0
|
| 78 |
+
21 35 1 0
|
| 79 |
+
22 36 1 0
|
| 80 |
+
22 37 1 0
|
| 81 |
+
22 38 1 0
|
| 82 |
+
M END
|
| 83 |
+
$$$$
|
6XBO_5MC/6XBO_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,83 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6XBO_5MC_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
38 39 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.8681 0.5820 -1.4648 P 0 0 1 0 0 0 0 0 0 0 0 0
|
| 6 |
+
2.6696 1.4280 -1.7188 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
4.6723 0.1242 -2.7637 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
5.0181 1.3544 -0.6719 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.6800 -0.7702 -0.6382 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.5239 -1.5520 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.6685 -1.6363 0.3486 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.2132 -0.3268 0.7483 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
0.4076 -2.4650 0.1470 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 14 |
+
0.6475 -3.8654 0.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.4412 -1.9768 1.3060 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 16 |
+
0.0107 -2.6021 2.5211 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-0.1218 -0.4658 1.3075 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.0821 0.3356 0.5446 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.3703 0.4443 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-2.6716 -0.1261 2.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.3011 1.1866 0.3932 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.9708 1.8050 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.9705 2.5269 -1.2949 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.6066 1.7564 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-0.7321 1.0051 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-1.2854 2.4957 -2.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
5.5760 -0.1432 -2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
4.6288 1.8840 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
1.9560 -1.1144 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.8575 -2.5482 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
2.2845 -2.0300 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-0.0709 -2.2233 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-0.1920 -4.3156 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-1.4976 -2.2306 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
0.2833 -3.5097 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-0.0867 -0.0738 2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.7655 2.6381 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-3.6975 3.3996 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
0.2916 0.9156 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.2531 2.3211 -2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-1.4079 3.5735 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-1.9430 2.1762 -3.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
1 2 2 0
|
| 44 |
+
1 3 1 1
|
| 45 |
+
1 4 1 0
|
| 46 |
+
1 5 1 0
|
| 47 |
+
5 6 1 0
|
| 48 |
+
7 6 1 0
|
| 49 |
+
7 8 1 0
|
| 50 |
+
7 9 1 0
|
| 51 |
+
9 10 1 0
|
| 52 |
+
9 11 1 0
|
| 53 |
+
11 12 1 0
|
| 54 |
+
8 13 1 0
|
| 55 |
+
11 13 1 0
|
| 56 |
+
13 14 1 0
|
| 57 |
+
14 15 1 0
|
| 58 |
+
15 16 2 0
|
| 59 |
+
15 17 1 0
|
| 60 |
+
17 18 2 0
|
| 61 |
+
18 19 1 0
|
| 62 |
+
18 20 1 0
|
| 63 |
+
14 21 1 0
|
| 64 |
+
20 21 2 0
|
| 65 |
+
20 22 1 0
|
| 66 |
+
3 23 1 0
|
| 67 |
+
4 24 1 0
|
| 68 |
+
6 25 1 0
|
| 69 |
+
6 26 1 0
|
| 70 |
+
7 27 1 1
|
| 71 |
+
9 28 1 6
|
| 72 |
+
10 29 1 0
|
| 73 |
+
11 30 1 6
|
| 74 |
+
12 31 1 0
|
| 75 |
+
13 32 1 1
|
| 76 |
+
19 33 1 0
|
| 77 |
+
19 34 1 0
|
| 78 |
+
21 35 1 0
|
| 79 |
+
22 36 1 0
|
| 80 |
+
22 37 1 0
|
| 81 |
+
22 38 1 0
|
| 82 |
+
M END
|
| 83 |
+
$$$$
|
6XBO_5MC/6XBO_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,83 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6XBO_5MC_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
38 39 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.2537 0.4387 -1.5756 P 0 0 1 0 0 0 0 0 0 0 0 0
|
| 6 |
+
2.7586 0.7988 -2.9315 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
4.8459 0.5618 -1.4704 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
2.7575 1.3791 -0.3897 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.0049 -1.0697 -1.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
3.2251 -1.4112 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.8925 -1.5106 1.0011 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.1712 -0.2565 0.9457 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
0.9344 -2.5432 0.4164 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.2512 -3.8768 0.8169 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.3981 -2.0994 1.0095 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 16 |
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-0.5892 -2.7432 2.2864 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-0.2134 -0.5799 1.2119 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.0614 0.3047 0.4189 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.1434 0.1298 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.5107 -0.7592 -1.5255 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.9465 0.9751 -1.6813 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.5856 1.9364 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.3522 2.7244 -1.9038 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-2.4952 2.1957 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-1.7228 1.3401 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-3.2504 3.3225 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
5.2088 0.7379 -2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1.8373 1.1633 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
3.7538 -2.3695 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
3.8673 -0.6609 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
2.1038 -1.7320 2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
0.9153 -2.4911 -0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
1.0828 -4.4469 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-1.2573 -2.3770 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-0.1430 -3.6124 2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-0.3760 -0.3497 2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-3.1339 2.5586 -2.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-3.3874 3.7106 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.5928 1.4370 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-4.3179 3.2431 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.1454 3.3302 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-2.8832 4.2821 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
1 2 2 0
|
| 44 |
+
1 3 1 1
|
| 45 |
+
1 4 1 0
|
| 46 |
+
1 5 1 0
|
| 47 |
+
5 6 1 0
|
| 48 |
+
7 6 1 0
|
| 49 |
+
7 8 1 0
|
| 50 |
+
7 9 1 0
|
| 51 |
+
9 10 1 0
|
| 52 |
+
9 11 1 0
|
| 53 |
+
11 12 1 0
|
| 54 |
+
8 13 1 0
|
| 55 |
+
11 13 1 0
|
| 56 |
+
13 14 1 0
|
| 57 |
+
14 15 1 0
|
| 58 |
+
15 16 2 0
|
| 59 |
+
15 17 1 0
|
| 60 |
+
17 18 2 0
|
| 61 |
+
18 19 1 0
|
| 62 |
+
18 20 1 0
|
| 63 |
+
14 21 1 0
|
| 64 |
+
20 21 2 0
|
| 65 |
+
20 22 1 0
|
| 66 |
+
3 23 1 0
|
| 67 |
+
4 24 1 0
|
| 68 |
+
6 25 1 0
|
| 69 |
+
6 26 1 0
|
| 70 |
+
7 27 1 1
|
| 71 |
+
9 28 1 6
|
| 72 |
+
10 29 1 0
|
| 73 |
+
11 30 1 6
|
| 74 |
+
12 31 1 0
|
| 75 |
+
13 32 1 1
|
| 76 |
+
19 33 1 0
|
| 77 |
+
19 34 1 0
|
| 78 |
+
21 35 1 0
|
| 79 |
+
22 36 1 0
|
| 80 |
+
22 37 1 0
|
| 81 |
+
22 38 1 0
|
| 82 |
+
M END
|
| 83 |
+
$$$$
|
6XBO_5MC/6XBO_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,83 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6XBO_5MC_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
38 39 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.7765 -0.2530 -1.8844 P 0 0 1 0 0 0 0 0 0 0 0 0
|
| 6 |
+
5.8504 -1.1325 -2.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
5.3532 1.0269 -1.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
3.8648 0.3930 -3.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
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3.7624 -0.9279 -0.8474 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.6805 -0.1495 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.9109 -0.9337 0.6945 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
0.8615 -0.0866 1.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.2450 -2.1971 0.1412 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.1016 -3.1825 1.1804 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.1391 -1.6923 -0.2259 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-1.0694 -2.7567 -0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-0.4058 -0.7286 0.9420 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.4324 0.2611 0.6452 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.7505 -0.0867 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.0190 -1.1497 1.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.7487 0.7985 0.6210 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.4609 1.9193 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-4.5312 2.7257 -0.2505 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-2.0769 2.3257 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-1.1294 1.4452 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-1.8175 3.6390 -0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
6.1875 0.8119 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
4.3890 0.5762 -3.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
3.0556 0.7834 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.0222 0.1262 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
2.5822 -1.1872 1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
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1.7648 -2.6730 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
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1.9818 -3.5738 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
+
-5.4059 2.2235 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
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|
| 39 |
+
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
+
1 2 2 0
|
| 44 |
+
1 3 1 6
|
| 45 |
+
1 4 1 0
|
| 46 |
+
1 5 1 0
|
| 47 |
+
5 6 1 0
|
| 48 |
+
7 6 1 0
|
| 49 |
+
7 8 1 0
|
| 50 |
+
7 9 1 0
|
| 51 |
+
9 10 1 0
|
| 52 |
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9 11 1 0
|
| 53 |
+
11 12 1 0
|
| 54 |
+
8 13 1 0
|
| 55 |
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11 13 1 0
|
| 56 |
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13 14 1 0
|
| 57 |
+
14 15 1 0
|
| 58 |
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15 16 2 0
|
| 59 |
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15 17 1 0
|
| 60 |
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17 18 2 0
|
| 61 |
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18 19 1 0
|
| 62 |
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18 20 1 0
|
| 63 |
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14 21 1 0
|
| 64 |
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20 21 2 0
|
| 65 |
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20 22 1 0
|
| 66 |
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3 23 1 0
|
| 67 |
+
4 24 1 0
|
| 68 |
+
6 25 1 0
|
| 69 |
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6 26 1 0
|
| 70 |
+
7 27 1 1
|
| 71 |
+
9 28 1 6
|
| 72 |
+
10 29 1 0
|
| 73 |
+
11 30 1 6
|
| 74 |
+
12 31 1 0
|
| 75 |
+
13 32 1 1
|
| 76 |
+
19 33 1 0
|
| 77 |
+
19 34 1 0
|
| 78 |
+
21 35 1 0
|
| 79 |
+
22 36 1 0
|
| 80 |
+
22 37 1 0
|
| 81 |
+
22 38 1 0
|
| 82 |
+
M END
|
| 83 |
+
$$$$
|
6XBO_5MC/6XBO_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,83 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6XBO_5MC_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
38 39 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
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|
| 6 |
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4.8556 -1.1082 0.6945 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 7 |
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6.3002 -0.9677 -1.4864 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 8 |
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| 9 |
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3.9357 -0.1752 -1.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
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3.0223 0.6291 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
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1.9461 -0.1592 -0.1222 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
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0.8751 0.7229 0.2546 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
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1.2999 -1.2745 -0.9379 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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|
| 25 |
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| 26 |
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|
| 27 |
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6.2772 -1.3097 -2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
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3.5648 -2.8328 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
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2.5442 1.3052 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 30 |
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3.5727 1.2764 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
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2.3768 -0.5757 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
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1.2837 -1.0187 -2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
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1.3332 -3.1020 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
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|
| 35 |
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|
| 36 |
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-0.1611 -0.4495 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
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-5.8808 1.6722 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
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-5.2991 3.2356 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.6600 2.3828 -0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
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-3.3340 4.5590 0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
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-3.5785 3.9734 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
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-1.9551 4.3677 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
1 2 2 0
|
| 44 |
+
1 3 1 1
|
| 45 |
+
1 4 1 0
|
| 46 |
+
1 5 1 0
|
| 47 |
+
5 6 1 0
|
| 48 |
+
7 6 1 0
|
| 49 |
+
7 8 1 0
|
| 50 |
+
7 9 1 0
|
| 51 |
+
9 10 1 0
|
| 52 |
+
9 11 1 0
|
| 53 |
+
11 12 1 0
|
| 54 |
+
8 13 1 0
|
| 55 |
+
11 13 1 0
|
| 56 |
+
13 14 1 0
|
| 57 |
+
14 15 1 0
|
| 58 |
+
15 16 2 0
|
| 59 |
+
15 17 1 0
|
| 60 |
+
17 18 2 0
|
| 61 |
+
18 19 1 0
|
| 62 |
+
18 20 1 0
|
| 63 |
+
14 21 1 0
|
| 64 |
+
20 21 2 0
|
| 65 |
+
20 22 1 0
|
| 66 |
+
3 23 1 0
|
| 67 |
+
4 24 1 0
|
| 68 |
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6 25 1 0
|
| 69 |
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6 26 1 0
|
| 70 |
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7 27 1 1
|
| 71 |
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9 28 1 6
|
| 72 |
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10 29 1 0
|
| 73 |
+
11 30 1 6
|
| 74 |
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12 31 1 0
|
| 75 |
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13 32 1 1
|
| 76 |
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19 33 1 0
|
| 77 |
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|
| 78 |
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21 35 1 0
|
| 79 |
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22 36 1 0
|
| 80 |
+
22 37 1 0
|
| 81 |
+
22 38 1 0
|
| 82 |
+
M END
|
| 83 |
+
$$$$
|
6XBO_5MC/6XBO_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,83 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6XBO_5MC_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
38 39 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.8129 0.0334 -1.4841 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 6 |
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4.5008 0.1650 -2.9330 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 7 |
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| 8 |
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| 10 |
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2.5645 -1.0438 -0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
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1.5920 -1.2217 0.3050 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
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0.8142 -0.0232 0.4997 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
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0.5738 -2.3262 0.0534 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 14 |
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1.0909 -3.6288 0.3238 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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| 28 |
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|
| 29 |
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2.0481 -0.6415 -1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 30 |
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3.0304 -2.0002 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 31 |
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| 32 |
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0.2284 -2.2930 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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|
| 39 |
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| 40 |
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| 41 |
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|
| 42 |
+
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|
| 43 |
+
1 2 2 0
|
| 44 |
+
1 3 1 1
|
| 45 |
+
1 4 1 0
|
| 46 |
+
1 5 1 0
|
| 47 |
+
5 6 1 0
|
| 48 |
+
7 6 1 0
|
| 49 |
+
7 8 1 0
|
| 50 |
+
7 9 1 0
|
| 51 |
+
9 10 1 0
|
| 52 |
+
9 11 1 0
|
| 53 |
+
11 12 1 0
|
| 54 |
+
8 13 1 0
|
| 55 |
+
11 13 1 0
|
| 56 |
+
13 14 1 0
|
| 57 |
+
14 15 1 0
|
| 58 |
+
15 16 2 0
|
| 59 |
+
15 17 1 0
|
| 60 |
+
17 18 2 0
|
| 61 |
+
18 19 1 0
|
| 62 |
+
18 20 1 0
|
| 63 |
+
14 21 1 0
|
| 64 |
+
20 21 2 0
|
| 65 |
+
20 22 1 0
|
| 66 |
+
3 23 1 0
|
| 67 |
+
4 24 1 0
|
| 68 |
+
6 25 1 0
|
| 69 |
+
6 26 1 0
|
| 70 |
+
7 27 1 1
|
| 71 |
+
9 28 1 6
|
| 72 |
+
10 29 1 0
|
| 73 |
+
11 30 1 6
|
| 74 |
+
12 31 1 0
|
| 75 |
+
13 32 1 1
|
| 76 |
+
19 33 1 0
|
| 77 |
+
19 34 1 0
|
| 78 |
+
21 35 1 0
|
| 79 |
+
22 36 1 0
|
| 80 |
+
22 37 1 0
|
| 81 |
+
22 38 1 0
|
| 82 |
+
M END
|
| 83 |
+
$$$$
|
6XBO_5MC/6XBO_input_conf_8.sdf
ADDED
|
@@ -0,0 +1,83 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6XBO_5MC_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
38 39 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.0305 -0.4113 -1.5718 P 0 0 1 0 0 0 0 0 0 0 0 0
|
| 6 |
+
5.9498 0.3983 -0.7283 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 7 |
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4.4624 0.3466 -2.8565 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 8 |
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| 9 |
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| 10 |
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2.8108 -0.0976 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 11 |
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1.7038 -0.8142 0.4486 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 12 |
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| 14 |
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| 15 |
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|
| 16 |
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| 17 |
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|
| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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2.1540 -1.4062 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 32 |
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0.5889 -1.1994 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
1.1163 -3.5377 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-1.3256 -2.0122 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-1.1564 -2.9530 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-0.6323 -0.6094 2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.6438 3.6204 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-5.5698 2.3326 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.2557 1.7450 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.4283 4.4107 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.6550 3.3976 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-1.0381 3.6480 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
1 2 2 0
|
| 44 |
+
1 3 1 1
|
| 45 |
+
1 4 1 0
|
| 46 |
+
1 5 1 0
|
| 47 |
+
5 6 1 0
|
| 48 |
+
7 6 1 0
|
| 49 |
+
7 8 1 0
|
| 50 |
+
7 9 1 0
|
| 51 |
+
9 10 1 0
|
| 52 |
+
9 11 1 0
|
| 53 |
+
11 12 1 0
|
| 54 |
+
8 13 1 0
|
| 55 |
+
11 13 1 0
|
| 56 |
+
13 14 1 0
|
| 57 |
+
14 15 1 0
|
| 58 |
+
15 16 2 0
|
| 59 |
+
15 17 1 0
|
| 60 |
+
17 18 2 0
|
| 61 |
+
18 19 1 0
|
| 62 |
+
18 20 1 0
|
| 63 |
+
14 21 1 0
|
| 64 |
+
20 21 2 0
|
| 65 |
+
20 22 1 0
|
| 66 |
+
3 23 1 0
|
| 67 |
+
4 24 1 0
|
| 68 |
+
6 25 1 0
|
| 69 |
+
6 26 1 0
|
| 70 |
+
7 27 1 1
|
| 71 |
+
9 28 1 6
|
| 72 |
+
10 29 1 0
|
| 73 |
+
11 30 1 6
|
| 74 |
+
12 31 1 0
|
| 75 |
+
13 32 1 1
|
| 76 |
+
19 33 1 0
|
| 77 |
+
19 34 1 0
|
| 78 |
+
21 35 1 0
|
| 79 |
+
22 36 1 0
|
| 80 |
+
22 37 1 0
|
| 81 |
+
22 38 1 0
|
| 82 |
+
M END
|
| 83 |
+
$$$$
|
6XBO_5MC/6XBO_input_conf_9.sdf
ADDED
|
@@ -0,0 +1,83 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6XBO_5MC_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
38 39 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.4803 0.1541 -1.6757 P 0 0 1 0 0 0 0 0 0 0 0 0
|
| 6 |
+
3.6964 0.5232 -2.8849 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
5.7160 -0.7964 -2.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
5.2238 1.3463 -0.9252 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.6965 -0.6321 -0.5266 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.5295 -0.0058 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.8471 -0.8959 1.0163 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
0.6824 -0.1991 1.5111 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.3568 -2.2189 0.4415 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.2405 -3.1979 1.4880 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.0299 -1.8691 -0.0615 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.8162 -3.0605 -0.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-0.5011 -0.8483 0.9971 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.4464 0.1374 0.4645 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.6949 -0.3381 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-2.9517 -1.5411 0.1054 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.6152 0.5529 -0.4271 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.3298 1.8169 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-4.3176 2.6243 -0.9888 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-2.0230 2.3779 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-1.1477 1.4815 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-1.7698 3.8461 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
5.4966 -1.3880 -2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.9523 1.0009 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
2.7999 0.9529 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.8454 0.2215 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
2.5253 -1.0661 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
2.0024 -2.6494 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
0.5705 -3.8346 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
0.0249 -1.4070 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-1.7598 -2.7771 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-0.9923 -1.3608 1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.0235 3.4155 -1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-5.0509 2.0840 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.1726 1.7974 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-1.7844 4.1914 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.5307 4.3952 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.7932 4.1092 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
1 2 2 0
|
| 44 |
+
1 3 1 1
|
| 45 |
+
1 4 1 0
|
| 46 |
+
1 5 1 0
|
| 47 |
+
5 6 1 0
|
| 48 |
+
7 6 1 0
|
| 49 |
+
7 8 1 0
|
| 50 |
+
7 9 1 0
|
| 51 |
+
9 10 1 0
|
| 52 |
+
9 11 1 0
|
| 53 |
+
11 12 1 0
|
| 54 |
+
8 13 1 0
|
| 55 |
+
11 13 1 0
|
| 56 |
+
13 14 1 0
|
| 57 |
+
14 15 1 0
|
| 58 |
+
15 16 2 0
|
| 59 |
+
15 17 1 0
|
| 60 |
+
17 18 2 0
|
| 61 |
+
18 19 1 0
|
| 62 |
+
18 20 1 0
|
| 63 |
+
14 21 1 0
|
| 64 |
+
20 21 2 0
|
| 65 |
+
20 22 1 0
|
| 66 |
+
3 23 1 0
|
| 67 |
+
4 24 1 0
|
| 68 |
+
6 25 1 0
|
| 69 |
+
6 26 1 0
|
| 70 |
+
7 27 1 1
|
| 71 |
+
9 28 1 6
|
| 72 |
+
10 29 1 0
|
| 73 |
+
11 30 1 6
|
| 74 |
+
12 31 1 0
|
| 75 |
+
13 32 1 1
|
| 76 |
+
19 33 1 0
|
| 77 |
+
19 34 1 0
|
| 78 |
+
21 35 1 0
|
| 79 |
+
22 36 1 0
|
| 80 |
+
22 37 1 0
|
| 81 |
+
22 38 1 0
|
| 82 |
+
M END
|
| 83 |
+
$$$$
|
6XCT_478/6XCT_478_esmfold_fixed_aligned.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6XCT_478/6XCT_478_ligand.sdf
ADDED
|
@@ -0,0 +1,78 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6XCT_478_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
35 37 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
9.7980 10.7080 -10.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
9.1380 11.0550 -8.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
10.8010 13.6670 -10.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
10.1080 11.6490 -9.1340 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 9 |
+
11.3000 15.9030 -10.8720 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 10 |
+
11.1750 17.2100 -10.0740 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
11.0230 16.0610 -12.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
11.2050 14.7520 -13.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
12.4650 14.3290 -13.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
10.1180 13.9410 -13.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
12.6380 13.1270 -14.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
10.2930 12.7370 -14.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
11.5510 12.3320 -14.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
12.3230 18.1510 -10.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
14.0350 18.7710 -8.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
13.7780 18.3090 -7.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
16.0190 18.4080 -10.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
15.8770 19.3620 -11.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
16.8550 20.3260 -12.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
17.9820 20.3610 -11.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
18.1000 19.3980 -10.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
17.1300 18.4270 -10.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
12.5730 17.4410 -7.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
13.6560 19.5800 -6.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
7.8980 10.9090 -8.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
10.4010 14.9080 -10.3030 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
13.6110 17.8330 -9.7590 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
18.9550 21.3240 -11.4130 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
9.7650 12.9680 -9.4870 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
11.9080 13.1970 -10.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
9.9710 17.9040 -10.4040 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
14.2050 16.8630 -11.9570 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
15.3450 16.1200 -9.9040 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
8.3670 10.5190 -10.2560 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
14.7790 17.1730 -10.6860 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
1 4 1 0
|
| 41 |
+
2 4 1 0
|
| 42 |
+
5 6 1 0
|
| 43 |
+
5 7 1 6
|
| 44 |
+
7 8 1 0
|
| 45 |
+
8 9 2 0
|
| 46 |
+
8 10 1 0
|
| 47 |
+
9 11 1 0
|
| 48 |
+
10 12 2 0
|
| 49 |
+
11 13 2 0
|
| 50 |
+
12 13 1 0
|
| 51 |
+
6 14 1 0
|
| 52 |
+
15 16 1 0
|
| 53 |
+
17 18 2 0
|
| 54 |
+
18 19 1 0
|
| 55 |
+
19 20 2 0
|
| 56 |
+
20 21 1 0
|
| 57 |
+
17 22 1 0
|
| 58 |
+
21 22 2 0
|
| 59 |
+
16 23 1 0
|
| 60 |
+
16 24 1 0
|
| 61 |
+
2 25 1 0
|
| 62 |
+
3 26 1 0
|
| 63 |
+
5 26 1 0
|
| 64 |
+
14 27 1 0
|
| 65 |
+
15 27 1 0
|
| 66 |
+
20 28 1 0
|
| 67 |
+
3 29 1 0
|
| 68 |
+
4 29 1 6
|
| 69 |
+
3 30 2 0
|
| 70 |
+
6 31 1 6
|
| 71 |
+
1 34 1 0
|
| 72 |
+
25 34 1 0
|
| 73 |
+
17 35 1 0
|
| 74 |
+
27 35 1 0
|
| 75 |
+
32 35 2 0
|
| 76 |
+
33 35 2 0
|
| 77 |
+
M END
|
| 78 |
+
$$$$
|
6XCT_478/6XCT_478_protein_fixed.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6XCT_478/6XCT_input_conf_0.sdf
ADDED
|
@@ -0,0 +1,148 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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| 1 |
+
6XCT_478_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
70 72 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
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| 6 |
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| 7 |
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| 8 |
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| 10 |
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| 11 |
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1.2410 2.8813 1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7889 3.5792 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 13 |
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1.7144 3.9153 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 14 |
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| 15 |
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| 16 |
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5 7 1 0
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| 118 |
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6 42 1 6
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| 120 |
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9 45 1 0
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| 131 |
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| 134 |
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| 145 |
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|
| 146 |
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31 70 1 0
|
| 147 |
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M END
|
| 148 |
+
$$$$
|
6XCT_478/6XCT_input_conf_1.sdf
ADDED
|
@@ -0,0 +1,148 @@
|
|
|
|
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|
|
|
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|
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|
|
|
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|
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|
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|
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|
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|
| 1 |
+
6XCT_478_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
70 72 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
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| 6 |
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| 112 |
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| 115 |
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| 128 |
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| 129 |
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| 131 |
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| 145 |
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| 146 |
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|
| 147 |
+
M END
|
| 148 |
+
$$$$
|
6XCT_478/6XCT_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,148 @@
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| 1 |
+
6XCT_478_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
| 145 |
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28 69 1 0
|
| 146 |
+
31 70 1 0
|
| 147 |
+
M END
|
| 148 |
+
$$$$
|
6XCT_478/6XCT_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,148 @@
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|
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| 1 |
+
6XCT_478_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
70 72 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
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|
| 6 |
+
3.9723 -3.3705 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 7 |
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|
| 8 |
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| 9 |
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0.8752 1.5875 -0.0473 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 10 |
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-0.2965 1.6652 -1.0619 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
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1.9361 2.7012 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
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2.7054 2.6132 -1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
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3.8813 1.8542 -1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.2534 3.2897 -2.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.5822 1.7636 -2.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
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2.9575 3.2022 -3.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
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|
| 18 |
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| 19 |
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| 20 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 43 |
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| 44 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 74 |
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| 75 |
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1 4 1 0
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| 76 |
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2 4 1 0
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| 77 |
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5 6 1 0
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| 78 |
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5 7 1 0
|
| 79 |
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| 80 |
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|
| 81 |
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| 82 |
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| 83 |
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10 12 2 0
|
| 84 |
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11 13 2 0
|
| 85 |
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12 13 1 0
|
| 86 |
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6 14 1 0
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| 87 |
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15 16 1 0
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| 88 |
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17 18 2 0
|
| 89 |
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18 19 1 0
|
| 90 |
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19 20 2 0
|
| 91 |
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20 21 1 0
|
| 92 |
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17 22 1 0
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| 93 |
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21 22 2 0
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| 94 |
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16 23 1 0
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2 25 1 0
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| 97 |
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3 26 1 0
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| 98 |
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5 26 1 0
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| 99 |
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14 27 1 0
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| 100 |
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15 27 1 0
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| 101 |
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20 28 1 0
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| 103 |
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4 29 1 0
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3 30 2 0
|
| 105 |
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| 106 |
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1 34 1 0
|
| 107 |
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25 34 1 0
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| 108 |
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17 35 1 0
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35 27 1 6
|
| 110 |
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32 35 2 0
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| 111 |
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33 35 2 0
|
| 112 |
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1 36 1 0
|
| 113 |
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1 37 1 0
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| 114 |
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2 38 1 0
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| 115 |
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2 39 1 0
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| 116 |
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|
| 117 |
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5 41 1 1
|
| 118 |
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6 42 1 6
|
| 119 |
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7 43 1 0
|
| 120 |
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7 44 1 0
|
| 121 |
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9 45 1 0
|
| 122 |
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10 46 1 0
|
| 123 |
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11 47 1 0
|
| 124 |
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12 48 1 0
|
| 125 |
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13 49 1 0
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| 126 |
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|
| 127 |
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14 51 1 0
|
| 128 |
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15 52 1 0
|
| 129 |
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15 53 1 0
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| 130 |
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|
| 131 |
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|
| 132 |
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|
| 133 |
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21 57 1 0
|
| 134 |
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22 58 1 0
|
| 135 |
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23 59 1 0
|
| 136 |
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23 60 1 0
|
| 137 |
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| 138 |
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| 139 |
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| 140 |
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| 141 |
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| 142 |
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| 143 |
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|
| 144 |
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28 68 1 0
|
| 145 |
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28 69 1 0
|
| 146 |
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31 70 1 0
|
| 147 |
+
M END
|
| 148 |
+
$$$$
|
6XCT_478/6XCT_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,148 @@
|
|
|
|
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
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|
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|
| 1 |
+
6XCT_478_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
70 72 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
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| 6 |
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| 147 |
+
M END
|
| 148 |
+
$$$$
|
6XCT_478/6XCT_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,148 @@
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| 1 |
+
6XCT_478_A_401
|
| 2 |
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RDKit 3D
|
| 3 |
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|
| 4 |
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|
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|
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|
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|
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|
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28 69 1 0
|
| 146 |
+
31 70 1 0
|
| 147 |
+
M END
|
| 148 |
+
$$$$
|
6XCT_478/6XCT_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,148 @@
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| 1 |
+
6XCT_478_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
70 72 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.5432 -0.0647 2.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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-0.4320 -0.1520 -1.7529 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
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1.4542 0.7764 -3.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
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2.7331 1.5825 -3.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 13 |
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2.7477 2.9468 -2.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
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3.9191 0.9785 -3.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
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3.9285 3.6858 -3.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 16 |
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| 17 |
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| 33 |
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| 120 |
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| 121 |
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| 134 |
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| 145 |
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| 146 |
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31 70 1 0
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| 147 |
+
M END
|
| 148 |
+
$$$$
|
6XCT_478/6XCT_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,148 @@
|
|
|
|
|
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|
| 1 |
+
6XCT_478_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
70 72 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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| 6 |
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M END
|
| 148 |
+
$$$$
|
6XCT_478/6XCT_input_conf_8.sdf
ADDED
|
@@ -0,0 +1,148 @@
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| 1 |
+
6XCT_478_A_401
|
| 2 |
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RDKit 3D
|
| 3 |
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| 4 |
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|
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|
| 146 |
+
31 70 1 0
|
| 147 |
+
M END
|
| 148 |
+
$$$$
|
6XCT_478/6XCT_input_conf_9.sdf
ADDED
|
@@ -0,0 +1,148 @@
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6XCT_478_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
70 72 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.9930 3.1635 2.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
2.5036 4.5041 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
1.6290 1.0566 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
2.2236 3.0481 1.4736 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.2923 -0.8811 -1.1865 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.0448 -1.5199 -0.5183 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.5598 -1.7096 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.7862 -1.2129 -1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
4.7468 -0.4386 -0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.9665 -1.5039 -2.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
5.8646 0.0396 -1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
5.0858 -1.0251 -3.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
6.0332 -0.2525 -2.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.2041 -0.6262 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-3.6135 -0.9037 -1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.6129 -1.6132 -2.5825 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.1458 -0.2001 1.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-4.4246 0.3604 1.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-4.6491 1.6017 2.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-3.6258 2.2579 3.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.3489 1.6882 3.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-2.1077 0.4499 2.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-4.5560 -0.8925 -3.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.0336 -3.0775 -2.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
2.1448 5.1790 2.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.4751 0.5427 -0.8990 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-2.4752 -1.3948 -0.3862 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-3.8201 3.5585 3.7287 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
2.0145 2.3485 0.2429 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
1.4327 0.4590 1.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-0.2252 -2.7712 -1.1748 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-1.6729 -2.3540 1.8498 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.1050 -2.5095 1.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
1.0719 4.4221 3.0498 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.8526 -1.7817 1.2402 S 0 0 1 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.0643 3.1447 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
0.9468 2.3642 3.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
1.8484 4.8506 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
3.5311 4.6993 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
3.0723 2.6143 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
1.1372 -0.9277 -2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.2591 -1.7373 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
2.7541 -1.7043 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
2.4053 -2.7630 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
4.6300 -0.2078 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
3.2376 -2.1115 -3.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
6.6048 0.6390 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
5.2208 -1.2585 -4.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
6.9063 0.1174 -3.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-1.2435 -0.2433 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-1.1490 0.2521 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-4.5759 -1.0802 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-3.5268 0.1822 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-2.6044 -1.5899 -3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
-5.2462 -0.1501 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
-5.6353 2.0540 2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
-1.5290 2.2070 3.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-1.1103 0.0153 2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
-4.5959 -1.4048 -4.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
-4.2159 0.1328 -3.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
-5.5755 -0.8477 -3.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
-3.3836 -3.6205 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
-3.9843 -3.5900 -3.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
-5.0598 -3.1604 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
1.8228 6.2112 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
2.9834 5.1640 3.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
1.8804 1.1199 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
-3.1547 3.8404 4.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
-4.7769 3.7687 3.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
-1.1425 -2.9984 -0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
1 4 1 0
|
| 76 |
+
2 4 1 0
|
| 77 |
+
5 6 1 0
|
| 78 |
+
5 7 1 0
|
| 79 |
+
7 8 1 0
|
| 80 |
+
8 9 2 0
|
| 81 |
+
8 10 1 0
|
| 82 |
+
9 11 1 0
|
| 83 |
+
10 12 2 0
|
| 84 |
+
11 13 2 0
|
| 85 |
+
12 13 1 0
|
| 86 |
+
6 14 1 0
|
| 87 |
+
15 16 1 0
|
| 88 |
+
17 18 2 0
|
| 89 |
+
18 19 1 0
|
| 90 |
+
19 20 2 0
|
| 91 |
+
20 21 1 0
|
| 92 |
+
17 22 1 0
|
| 93 |
+
21 22 2 0
|
| 94 |
+
16 23 1 0
|
| 95 |
+
16 24 1 0
|
| 96 |
+
2 25 1 0
|
| 97 |
+
3 26 1 0
|
| 98 |
+
5 26 1 0
|
| 99 |
+
14 27 1 0
|
| 100 |
+
15 27 1 0
|
| 101 |
+
20 28 1 0
|
| 102 |
+
3 29 1 0
|
| 103 |
+
4 29 1 0
|
| 104 |
+
3 30 2 0
|
| 105 |
+
6 31 1 0
|
| 106 |
+
1 34 1 0
|
| 107 |
+
25 34 1 0
|
| 108 |
+
17 35 1 0
|
| 109 |
+
35 27 1 6
|
| 110 |
+
32 35 2 0
|
| 111 |
+
33 35 2 0
|
| 112 |
+
1 36 1 0
|
| 113 |
+
1 37 1 0
|
| 114 |
+
2 38 1 0
|
| 115 |
+
2 39 1 0
|
| 116 |
+
4 40 1 1
|
| 117 |
+
5 41 1 6
|
| 118 |
+
6 42 1 1
|
| 119 |
+
7 43 1 0
|
| 120 |
+
7 44 1 0
|
| 121 |
+
9 45 1 0
|
| 122 |
+
10 46 1 0
|
| 123 |
+
11 47 1 0
|
| 124 |
+
12 48 1 0
|
| 125 |
+
13 49 1 0
|
| 126 |
+
14 50 1 0
|
| 127 |
+
14 51 1 0
|
| 128 |
+
15 52 1 0
|
| 129 |
+
15 53 1 0
|
| 130 |
+
16 54 1 6
|
| 131 |
+
18 55 1 0
|
| 132 |
+
19 56 1 0
|
| 133 |
+
21 57 1 0
|
| 134 |
+
22 58 1 0
|
| 135 |
+
23 59 1 0
|
| 136 |
+
23 60 1 0
|
| 137 |
+
23 61 1 0
|
| 138 |
+
24 62 1 0
|
| 139 |
+
24 63 1 0
|
| 140 |
+
24 64 1 0
|
| 141 |
+
25 65 1 0
|
| 142 |
+
25 66 1 0
|
| 143 |
+
26 67 1 0
|
| 144 |
+
28 68 1 0
|
| 145 |
+
28 69 1 0
|
| 146 |
+
31 70 1 0
|
| 147 |
+
M END
|
| 148 |
+
$$$$
|
6XG5_TOP/6XG5_TOP_esmfold_fixed_aligned.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6XG5_TOP/6XG5_TOP_ligand.sdf
ADDED
|
@@ -0,0 +1,49 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6XG5_TOP_A_303
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
21 22 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-8.2920 26.8250 18.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-8.3520 26.3000 20.1530 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-8.9430 25.0910 20.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-9.0110 24.5550 21.5070 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-9.4840 24.3950 19.2740 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-9.3840 24.9180 18.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-9.9030 24.1780 17.0310 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-8.7870 26.1880 17.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-8.6340 26.7560 16.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-8.1170 28.1750 16.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-6.7620 28.4720 16.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-6.3050 29.7860 16.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-5.0060 30.1780 16.4880 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-4.0050 29.1610 16.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-7.2040 30.8330 16.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-6.7730 32.1400 15.9510 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-6.4700 32.8200 17.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-8.5500 30.5260 15.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-9.3460 31.6100 15.6690 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-10.6340 31.3850 15.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-8.9990 29.2110 15.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1 2 2 0
|
| 27 |
+
2 3 1 0
|
| 28 |
+
3 4 1 0
|
| 29 |
+
3 5 2 0
|
| 30 |
+
5 6 1 0
|
| 31 |
+
6 7 1 0
|
| 32 |
+
1 8 1 0
|
| 33 |
+
6 8 2 0
|
| 34 |
+
8 9 1 0
|
| 35 |
+
9 10 1 0
|
| 36 |
+
10 11 2 0
|
| 37 |
+
11 12 1 0
|
| 38 |
+
12 13 1 0
|
| 39 |
+
13 14 1 0
|
| 40 |
+
12 15 2 0
|
| 41 |
+
15 16 1 0
|
| 42 |
+
16 17 1 0
|
| 43 |
+
15 18 1 0
|
| 44 |
+
18 19 1 0
|
| 45 |
+
19 20 1 0
|
| 46 |
+
10 21 1 0
|
| 47 |
+
18 21 2 0
|
| 48 |
+
M END
|
| 49 |
+
$$$$
|
6XG5_TOP/6XG5_TOP_protein_fixed.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6XG5_TOP/6XG5_input_conf_0.sdf
ADDED
|
@@ -0,0 +1,85 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6XG5_TOP_A_303
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
39 40 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
2.9114 0.6739 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
3.9143 0.1849 -1.0952 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
4.4001 -0.9989 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
5.4098 -1.5395 -1.4947 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.9551 -1.7189 0.3075 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.9676 -1.1895 1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.5419 -1.9822 2.1114 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.3877 0.0326 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.2469 0.6313 1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-0.0896 0.5075 0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.7074 -0.7496 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-1.9366 -0.8843 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.6063 -2.0698 -0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.8704 -3.2631 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.5626 0.2650 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.7597 0.1412 -1.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.8427 0.2719 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-1.9528 1.5282 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.6440 2.5762 -0.9122 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.9562 3.8111 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-0.7197 1.6403 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
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2.5246 1.6330 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
5.3869 -2.5466 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.3659 -1.1447 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
3.1408 -2.8065 2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.6162 -1.4877 2.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
1.1589 0.1888 2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
1.4737 1.6891 1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-0.2048 -1.6131 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
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-1.6569 -3.3856 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
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-2.4935 -4.1067 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
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-0.9506 -3.2911 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 37 |
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-4.8397 1.2544 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-4.8263 -0.5222 0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-5.7744 0.1789 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-1.0284 3.6898 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.6032 4.4930 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-1.7642 4.2641 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-0.2324 2.6046 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
1 2 2 0
|
| 45 |
+
2 3 1 0
|
| 46 |
+
3 4 1 0
|
| 47 |
+
3 5 2 0
|
| 48 |
+
5 6 1 0
|
| 49 |
+
6 7 1 0
|
| 50 |
+
1 8 1 0
|
| 51 |
+
6 8 2 0
|
| 52 |
+
8 9 1 0
|
| 53 |
+
9 10 1 0
|
| 54 |
+
10 11 2 0
|
| 55 |
+
11 12 1 0
|
| 56 |
+
12 13 1 0
|
| 57 |
+
13 14 1 0
|
| 58 |
+
12 15 2 0
|
| 59 |
+
15 16 1 0
|
| 60 |
+
16 17 1 0
|
| 61 |
+
15 18 1 0
|
| 62 |
+
18 19 1 0
|
| 63 |
+
19 20 1 0
|
| 64 |
+
10 21 1 0
|
| 65 |
+
18 21 2 0
|
| 66 |
+
1 22 1 0
|
| 67 |
+
4 23 1 0
|
| 68 |
+
4 24 1 0
|
| 69 |
+
7 25 1 0
|
| 70 |
+
7 26 1 0
|
| 71 |
+
9 27 1 0
|
| 72 |
+
9 28 1 0
|
| 73 |
+
11 29 1 0
|
| 74 |
+
14 30 1 0
|
| 75 |
+
14 31 1 0
|
| 76 |
+
14 32 1 0
|
| 77 |
+
17 33 1 0
|
| 78 |
+
17 34 1 0
|
| 79 |
+
17 35 1 0
|
| 80 |
+
20 36 1 0
|
| 81 |
+
20 37 1 0
|
| 82 |
+
20 38 1 0
|
| 83 |
+
21 39 1 0
|
| 84 |
+
M END
|
| 85 |
+
$$$$
|
6XG5_TOP/6XG5_input_conf_1.sdf
ADDED
|
@@ -0,0 +1,85 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6XG5_TOP_A_303
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
39 40 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
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2.5550 -1.6777 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 6 |
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3.5701 -1.6921 1.0855 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 7 |
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4.3904 -0.6431 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 8 |
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5.4239 -0.6163 1.9663 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 9 |
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4.2623 0.4019 0.2314 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 10 |
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3.2497 0.3710 -0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 11 |
+
3.1632 1.4865 -1.4821 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
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2.3378 -0.6657 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 13 |
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1.1632 -0.7092 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 14 |
+
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| 15 |
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|
| 16 |
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| 17 |
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| 18 |
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-3.0207 -3.3709 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
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-2.5905 0.2368 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
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-3.7730 0.5298 0.8916 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 21 |
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|
| 22 |
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-1.6310 1.2478 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
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|
| 24 |
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-0.9230 3.4526 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 25 |
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-0.4230 0.9299 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
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1.8934 -2.5377 0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
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5.6793 0.3420 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
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5.1813 -1.1954 2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
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3.1920 1.2207 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
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3.9578 2.0804 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
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1.1168 -1.7082 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
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1.2994 -0.0311 -2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
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-0.8990 -2.3938 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
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-2.8579 -3.6086 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
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|
| 36 |
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|
| 37 |
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-4.4461 1.8548 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
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-5.6772 1.1548 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
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-4.9623 0.1457 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
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|
| 41 |
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|
| 42 |
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-0.0951 3.0722 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
0.3333 1.6910 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
1 2 2 0
|
| 45 |
+
2 3 1 0
|
| 46 |
+
3 4 1 0
|
| 47 |
+
3 5 2 0
|
| 48 |
+
5 6 1 0
|
| 49 |
+
6 7 1 0
|
| 50 |
+
1 8 1 0
|
| 51 |
+
6 8 2 0
|
| 52 |
+
8 9 1 0
|
| 53 |
+
9 10 1 0
|
| 54 |
+
10 11 2 0
|
| 55 |
+
11 12 1 0
|
| 56 |
+
12 13 1 0
|
| 57 |
+
13 14 1 0
|
| 58 |
+
12 15 2 0
|
| 59 |
+
15 16 1 0
|
| 60 |
+
16 17 1 0
|
| 61 |
+
15 18 1 0
|
| 62 |
+
18 19 1 0
|
| 63 |
+
19 20 1 0
|
| 64 |
+
10 21 1 0
|
| 65 |
+
18 21 2 0
|
| 66 |
+
1 22 1 0
|
| 67 |
+
4 23 1 0
|
| 68 |
+
4 24 1 0
|
| 69 |
+
7 25 1 0
|
| 70 |
+
7 26 1 0
|
| 71 |
+
9 27 1 0
|
| 72 |
+
9 28 1 0
|
| 73 |
+
11 29 1 0
|
| 74 |
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14 30 1 0
|
| 75 |
+
14 31 1 0
|
| 76 |
+
14 32 1 0
|
| 77 |
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|
| 78 |
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17 34 1 0
|
| 79 |
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17 35 1 0
|
| 80 |
+
20 36 1 0
|
| 81 |
+
20 37 1 0
|
| 82 |
+
20 38 1 0
|
| 83 |
+
21 39 1 0
|
| 84 |
+
M END
|
| 85 |
+
$$$$
|
6XG5_TOP/6XG5_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,85 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6XG5_TOP_A_303
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
39 40 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
2.5169 -1.6422 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
3.5557 -1.5872 -1.0483 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
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4.3639 -0.5358 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
5.4396 -0.4546 -1.7790 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
4.2392 0.4150 0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
3.2007 0.3171 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
3.0998 1.3521 1.7823 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.2794 -0.7117 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.0772 -0.8252 1.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-0.2217 -0.4452 1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.1916 -1.4216 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.3915 -1.0734 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-3.3949 -1.9536 -0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.2868 -3.2781 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.6043 0.2679 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.8017 0.6234 -0.8464 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.6791 0.5664 -2.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-1.6543 1.2629 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.9780 2.5406 -0.3542 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.0159 3.5578 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-0.4658 0.8941 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.8532 -2.4892 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
6.1820 0.0826 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.6653 -1.3733 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
3.8983 1.9642 1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
3.0968 1.0034 2.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
1.1869 -0.2159 2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
1.0186 -1.8569 2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-0.9885 -2.4507 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
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|
| 35 |
+
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|
| 36 |
+
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|
| 37 |
+
-4.6465 0.8426 -2.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-2.9319 1.2785 -2.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-3.4359 -0.4462 -2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.0862 3.3610 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-1.4257 4.5010 -0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.8307 3.6785 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
0.2957 1.6332 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
1 2 2 0
|
| 45 |
+
2 3 1 0
|
| 46 |
+
3 4 1 0
|
| 47 |
+
3 5 2 0
|
| 48 |
+
5 6 1 0
|
| 49 |
+
6 7 1 0
|
| 50 |
+
1 8 1 0
|
| 51 |
+
6 8 2 0
|
| 52 |
+
8 9 1 0
|
| 53 |
+
9 10 1 0
|
| 54 |
+
10 11 2 0
|
| 55 |
+
11 12 1 0
|
| 56 |
+
12 13 1 0
|
| 57 |
+
13 14 1 0
|
| 58 |
+
12 15 2 0
|
| 59 |
+
15 16 1 0
|
| 60 |
+
16 17 1 0
|
| 61 |
+
15 18 1 0
|
| 62 |
+
18 19 1 0
|
| 63 |
+
19 20 1 0
|
| 64 |
+
10 21 1 0
|
| 65 |
+
18 21 2 0
|
| 66 |
+
1 22 1 0
|
| 67 |
+
4 23 1 0
|
| 68 |
+
4 24 1 0
|
| 69 |
+
7 25 1 0
|
| 70 |
+
7 26 1 0
|
| 71 |
+
9 27 1 0
|
| 72 |
+
9 28 1 0
|
| 73 |
+
11 29 1 0
|
| 74 |
+
14 30 1 0
|
| 75 |
+
14 31 1 0
|
| 76 |
+
14 32 1 0
|
| 77 |
+
17 33 1 0
|
| 78 |
+
17 34 1 0
|
| 79 |
+
17 35 1 0
|
| 80 |
+
20 36 1 0
|
| 81 |
+
20 37 1 0
|
| 82 |
+
20 38 1 0
|
| 83 |
+
21 39 1 0
|
| 84 |
+
M END
|
| 85 |
+
$$$$
|
6XG5_TOP/6XG5_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,85 @@
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6XG5_TOP_A_303
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
39 40 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
2.9395 0.7023 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
3.9415 0.7813 0.6094 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
4.4223 -0.3781 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
5.4353 -0.3275 1.9899 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.9711 -1.5824 0.6947 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.9831 -1.6205 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.5519 -2.9039 -0.5544 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.4087 -0.4847 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.2685 -0.4884 -1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-0.0629 -0.1355 -1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.6952 -1.0361 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-1.9275 -0.7263 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.6157 -1.5472 1.2290 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.9723 -2.7461 1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.5365 0.5010 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.7479 0.8219 0.6281 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.8062 0.3850 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-1.8960 1.4175 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.4468 2.6255 -1.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-2.4488 3.5212 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-0.6791 1.0898 -1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
2.5582 1.6626 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
5.3991 0.5591 2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.4184 -1.1642 2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
3.1489 -3.5528 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.6273 -3.0616 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
1.5001 0.2163 -2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
1.1729 -1.4576 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-0.2007 -1.9820 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-1.8292 -3.4241 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-2.6292 -3.2479 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-1.0228 -2.5372 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.7899 -0.7018 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-4.7674 0.8879 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-5.7524 0.6529 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.6246 4.5293 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.2565 3.2872 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-1.4838 3.5264 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-0.2200 1.7993 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
1 2 2 0
|
| 45 |
+
2 3 1 0
|
| 46 |
+
3 4 1 0
|
| 47 |
+
3 5 2 0
|
| 48 |
+
5 6 1 0
|
| 49 |
+
6 7 1 0
|
| 50 |
+
1 8 1 0
|
| 51 |
+
6 8 2 0
|
| 52 |
+
8 9 1 0
|
| 53 |
+
9 10 1 0
|
| 54 |
+
10 11 2 0
|
| 55 |
+
11 12 1 0
|
| 56 |
+
12 13 1 0
|
| 57 |
+
13 14 1 0
|
| 58 |
+
12 15 2 0
|
| 59 |
+
15 16 1 0
|
| 60 |
+
16 17 1 0
|
| 61 |
+
15 18 1 0
|
| 62 |
+
18 19 1 0
|
| 63 |
+
19 20 1 0
|
| 64 |
+
10 21 1 0
|
| 65 |
+
18 21 2 0
|
| 66 |
+
1 22 1 0
|
| 67 |
+
4 23 1 0
|
| 68 |
+
4 24 1 0
|
| 69 |
+
7 25 1 0
|
| 70 |
+
7 26 1 0
|
| 71 |
+
9 27 1 0
|
| 72 |
+
9 28 1 0
|
| 73 |
+
11 29 1 0
|
| 74 |
+
14 30 1 0
|
| 75 |
+
14 31 1 0
|
| 76 |
+
14 32 1 0
|
| 77 |
+
17 33 1 0
|
| 78 |
+
17 34 1 0
|
| 79 |
+
17 35 1 0
|
| 80 |
+
20 36 1 0
|
| 81 |
+
20 37 1 0
|
| 82 |
+
20 38 1 0
|
| 83 |
+
21 39 1 0
|
| 84 |
+
M END
|
| 85 |
+
$$$$
|
6XG5_TOP/6XG5_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,85 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6XG5_TOP_A_303
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
39 40 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.2776 -0.9034 -1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
4.4173 -0.2090 -1.0406 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
4.6161 0.3349 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
5.7811 1.0482 0.3516 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.7947 0.2019 1.2006 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.6670 -0.5004 1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.8203 -0.5908 2.1333 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.3414 -1.0839 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.0903 -1.8739 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-0.2010 -1.0854 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.2797 -1.5948 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.4850 -0.8933 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-3.5826 -1.3078 1.1728 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.5922 -2.6487 1.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.5993 0.3411 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.7981 1.0195 -0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.7861 1.9445 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-1.5456 0.8566 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.7799 2.0538 -1.5940 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-0.7165 2.6261 -2.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-0.3531 0.1333 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
3.1373 -1.3227 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
6.4903 0.7227 -0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
6.0067 1.0534 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
1.6327 -1.5588 2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
0.9358 -0.1317 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
1.1268 -2.3304 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
1.0729 -2.7160 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-1.1575 -2.5450 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-3.4363 -3.3593 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-2.8511 -2.7904 2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-4.5793 -2.8463 2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-3.6594 1.4320 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-4.7540 2.4543 0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-3.0072 2.7038 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-1.0679 3.5804 -2.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
0.1493 2.8338 -1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.4422 1.9877 -3.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
0.4773 0.5038 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
1 2 2 0
|
| 45 |
+
2 3 1 0
|
| 46 |
+
3 4 1 0
|
| 47 |
+
3 5 2 0
|
| 48 |
+
5 6 1 0
|
| 49 |
+
6 7 1 0
|
| 50 |
+
1 8 1 0
|
| 51 |
+
6 8 2 0
|
| 52 |
+
8 9 1 0
|
| 53 |
+
9 10 1 0
|
| 54 |
+
10 11 2 0
|
| 55 |
+
11 12 1 0
|
| 56 |
+
12 13 1 0
|
| 57 |
+
13 14 1 0
|
| 58 |
+
12 15 2 0
|
| 59 |
+
15 16 1 0
|
| 60 |
+
16 17 1 0
|
| 61 |
+
15 18 1 0
|
| 62 |
+
18 19 1 0
|
| 63 |
+
19 20 1 0
|
| 64 |
+
10 21 1 0
|
| 65 |
+
18 21 2 0
|
| 66 |
+
1 22 1 0
|
| 67 |
+
4 23 1 0
|
| 68 |
+
4 24 1 0
|
| 69 |
+
7 25 1 0
|
| 70 |
+
7 26 1 0
|
| 71 |
+
9 27 1 0
|
| 72 |
+
9 28 1 0
|
| 73 |
+
11 29 1 0
|
| 74 |
+
14 30 1 0
|
| 75 |
+
14 31 1 0
|
| 76 |
+
14 32 1 0
|
| 77 |
+
17 33 1 0
|
| 78 |
+
17 34 1 0
|
| 79 |
+
17 35 1 0
|
| 80 |
+
20 36 1 0
|
| 81 |
+
20 37 1 0
|
| 82 |
+
20 38 1 0
|
| 83 |
+
21 39 1 0
|
| 84 |
+
M END
|
| 85 |
+
$$$$
|
6XG5_TOP/6XG5_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,85 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6XG5_TOP_A_303
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
39 40 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.0953 -1.2140 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
4.0531 -1.9724 -0.7907 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
4.3990 -1.6529 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
5.3744 -2.4159 1.0632 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.8382 -0.6815 1.1756 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.8801 0.0548 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.3165 1.0600 1.3890 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.4566 -0.1720 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.4001 0.6282 -1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
0.0048 0.5101 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.5709 -0.7486 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-1.8596 -0.8544 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.4893 -2.0396 0.2208 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.6673 -3.1934 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.5930 0.3183 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.8506 0.2260 0.7390 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.8301 0.1404 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.0380 1.5871 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.8373 2.6622 0.2379 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-2.2517 3.9547 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-0.7434 1.6715 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
2.8490 -1.4863 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
5.4003 -3.3347 0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.2626 -2.3587 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
1.3239 0.8826 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.4252 1.9673 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
1.7232 1.6775 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
1.3422 0.3362 -2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
0.0028 -1.6412 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-0.8405 -3.0272 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-2.2847 -4.0031 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-1.2981 -3.5115 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-5.8133 0.0761 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-4.6914 -0.7590 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-4.8207 1.0332 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-1.9882 4.2152 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-1.3829 4.0310 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-2.9975 4.6774 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-0.2967 2.6373 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
1 2 2 0
|
| 45 |
+
2 3 1 0
|
| 46 |
+
3 4 1 0
|
| 47 |
+
3 5 2 0
|
| 48 |
+
5 6 1 0
|
| 49 |
+
6 7 1 0
|
| 50 |
+
1 8 1 0
|
| 51 |
+
6 8 2 0
|
| 52 |
+
8 9 1 0
|
| 53 |
+
9 10 1 0
|
| 54 |
+
10 11 2 0
|
| 55 |
+
11 12 1 0
|
| 56 |
+
12 13 1 0
|
| 57 |
+
13 14 1 0
|
| 58 |
+
12 15 2 0
|
| 59 |
+
15 16 1 0
|
| 60 |
+
16 17 1 0
|
| 61 |
+
15 18 1 0
|
| 62 |
+
18 19 1 0
|
| 63 |
+
19 20 1 0
|
| 64 |
+
10 21 1 0
|
| 65 |
+
18 21 2 0
|
| 66 |
+
1 22 1 0
|
| 67 |
+
4 23 1 0
|
| 68 |
+
4 24 1 0
|
| 69 |
+
7 25 1 0
|
| 70 |
+
7 26 1 0
|
| 71 |
+
9 27 1 0
|
| 72 |
+
9 28 1 0
|
| 73 |
+
11 29 1 0
|
| 74 |
+
14 30 1 0
|
| 75 |
+
14 31 1 0
|
| 76 |
+
14 32 1 0
|
| 77 |
+
17 33 1 0
|
| 78 |
+
17 34 1 0
|
| 79 |
+
17 35 1 0
|
| 80 |
+
20 36 1 0
|
| 81 |
+
20 37 1 0
|
| 82 |
+
20 38 1 0
|
| 83 |
+
21 39 1 0
|
| 84 |
+
M END
|
| 85 |
+
$$$$
|
6XG5_TOP/6XG5_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,85 @@
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6XG5_TOP_A_303
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
39 40 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.2349 0.2406 1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
4.4015 0.6102 0.8926 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 7 |
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4.6876 0.0627 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 8 |
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5.8746 0.4260 -0.8895 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.8894 -0.7724 -0.9527 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 10 |
+
2.7282 -1.1186 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.9203 -1.9932 -1.1144 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.3378 -0.6297 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.0580 -0.9926 1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-0.2084 -0.5304 0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.2627 -1.4377 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.4462 -1.0304 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 17 |
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-3.5216 -1.8438 -0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 18 |
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-3.3609 -3.2363 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.5774 0.3108 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.7217 0.7102 -1.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.6726 1.2008 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 22 |
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-1.5330 1.2309 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 23 |
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-1.7589 2.5103 -0.6142 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
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-0.6200 3.3449 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
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-0.3620 0.8063 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
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3.0389 0.6882 2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
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5.7945 0.2912 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
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6.1609 1.3363 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
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1.7283 -2.8357 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
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1.0359 -1.5444 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
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1.0458 -0.5786 2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
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1.0454 -2.0826 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
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-1.1413 -2.4618 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
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-2.5287 -3.6429 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
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-3.2344 -3.4448 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
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-4.2757 -3.7378 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.2932 2.0811 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-5.5677 1.5010 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-4.9633 0.4240 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.2145 3.6475 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
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0.1465 2.8615 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
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-0.9433 4.2509 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
0.4457 1.5073 0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
1 2 2 0
|
| 45 |
+
2 3 1 0
|
| 46 |
+
3 4 1 0
|
| 47 |
+
3 5 2 0
|
| 48 |
+
5 6 1 0
|
| 49 |
+
6 7 1 0
|
| 50 |
+
1 8 1 0
|
| 51 |
+
6 8 2 0
|
| 52 |
+
8 9 1 0
|
| 53 |
+
9 10 1 0
|
| 54 |
+
10 11 2 0
|
| 55 |
+
11 12 1 0
|
| 56 |
+
12 13 1 0
|
| 57 |
+
13 14 1 0
|
| 58 |
+
12 15 2 0
|
| 59 |
+
15 16 1 0
|
| 60 |
+
16 17 1 0
|
| 61 |
+
15 18 1 0
|
| 62 |
+
18 19 1 0
|
| 63 |
+
19 20 1 0
|
| 64 |
+
10 21 1 0
|
| 65 |
+
18 21 2 0
|
| 66 |
+
1 22 1 0
|
| 67 |
+
4 23 1 0
|
| 68 |
+
4 24 1 0
|
| 69 |
+
7 25 1 0
|
| 70 |
+
7 26 1 0
|
| 71 |
+
9 27 1 0
|
| 72 |
+
9 28 1 0
|
| 73 |
+
11 29 1 0
|
| 74 |
+
14 30 1 0
|
| 75 |
+
14 31 1 0
|
| 76 |
+
14 32 1 0
|
| 77 |
+
17 33 1 0
|
| 78 |
+
17 34 1 0
|
| 79 |
+
17 35 1 0
|
| 80 |
+
20 36 1 0
|
| 81 |
+
20 37 1 0
|
| 82 |
+
20 38 1 0
|
| 83 |
+
21 39 1 0
|
| 84 |
+
M END
|
| 85 |
+
$$$$
|
6XG5_TOP/6XG5_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,85 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
|
|
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|
|
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|
|
|
|
|
|
|
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|
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|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6XG5_TOP_A_303
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
39 40 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
2.9784 -1.5932 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
3.9945 -2.1761 0.6090 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 7 |
+
4.4159 -1.5506 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
5.4634 -2.1180 -1.1849 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.9301 -0.3941 -0.9400 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.9204 0.1683 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.4204 1.3643 -0.7878 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.3801 -0.4101 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.2444 0.1670 1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-0.0828 0.2488 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.5839 -0.8495 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-1.8107 -0.7702 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.3608 -1.7898 -1.1708 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.4680 -2.7911 -1.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.5650 0.4091 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.7601 0.5099 -1.0116 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.8269 0.0566 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.0854 1.5199 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.8967 2.6244 0.4002 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-2.3718 3.8174 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-0.8489 1.4254 1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
2.6477 -2.1341 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
5.9368 -1.3984 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
6.0208 -2.6833 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
1.4568 1.2329 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.4421 2.1038 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
1.0805 -0.4200 2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
1.5517 1.1635 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-0.0028 -1.7665 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-2.0082 -3.4026 -2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
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-1.1544 -3.4483 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-0.6025 -2.3523 -2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-5.7582 0.1615 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-4.9124 0.6643 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-4.7090 -1.0004 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-1.4489 4.1237 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
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|
| 42 |
+
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|
| 43 |
+
-0.4633 2.2588 1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
1 2 2 0
|
| 45 |
+
2 3 1 0
|
| 46 |
+
3 4 1 0
|
| 47 |
+
3 5 2 0
|
| 48 |
+
5 6 1 0
|
| 49 |
+
6 7 1 0
|
| 50 |
+
1 8 1 0
|
| 51 |
+
6 8 2 0
|
| 52 |
+
8 9 1 0
|
| 53 |
+
9 10 1 0
|
| 54 |
+
10 11 2 0
|
| 55 |
+
11 12 1 0
|
| 56 |
+
12 13 1 0
|
| 57 |
+
13 14 1 0
|
| 58 |
+
12 15 2 0
|
| 59 |
+
15 16 1 0
|
| 60 |
+
16 17 1 0
|
| 61 |
+
15 18 1 0
|
| 62 |
+
18 19 1 0
|
| 63 |
+
19 20 1 0
|
| 64 |
+
10 21 1 0
|
| 65 |
+
18 21 2 0
|
| 66 |
+
1 22 1 0
|
| 67 |
+
4 23 1 0
|
| 68 |
+
4 24 1 0
|
| 69 |
+
7 25 1 0
|
| 70 |
+
7 26 1 0
|
| 71 |
+
9 27 1 0
|
| 72 |
+
9 28 1 0
|
| 73 |
+
11 29 1 0
|
| 74 |
+
14 30 1 0
|
| 75 |
+
14 31 1 0
|
| 76 |
+
14 32 1 0
|
| 77 |
+
17 33 1 0
|
| 78 |
+
17 34 1 0
|
| 79 |
+
17 35 1 0
|
| 80 |
+
20 36 1 0
|
| 81 |
+
20 37 1 0
|
| 82 |
+
20 38 1 0
|
| 83 |
+
21 39 1 0
|
| 84 |
+
M END
|
| 85 |
+
$$$$
|