Add batch 21
Browse filesThis view is limited to 50 files because it contains too many changes.
See raw diff
- 7TYP_KUR/7TYP_KUR_esmfold_fixed_aligned.pdb +0 -0
- 7TYP_KUR/7TYP_KUR_ligand.sdf +85 -0
- 7TYP_KUR/7TYP_KUR_protein_fixed.pdb +0 -0
- 7TYP_KUR/7TYP_input_conf_0.sdf +143 -0
- 7TYP_KUR/7TYP_input_conf_1.sdf +143 -0
- 7TYP_KUR/7TYP_input_conf_2.sdf +143 -0
- 7TYP_KUR/7TYP_input_conf_3.sdf +143 -0
- 7TYP_KUR/7TYP_input_conf_4.sdf +143 -0
- 7TYP_KUR/7TYP_input_conf_5.sdf +143 -0
- 7TYP_KUR/7TYP_input_conf_6.sdf +143 -0
- 7TYP_KUR/7TYP_input_conf_7.sdf +143 -0
- 7TYP_KUR/7TYP_input_conf_8.sdf +143 -0
- 7TYP_KUR/7TYP_input_conf_9.sdf +143 -0
- 7U0U_FK5/7U0U_FK5_esmfold_fixed_aligned.pdb +0 -0
- 7U0U_FK5/7U0U_FK5_ligand.sdf +123 -0
- 7U0U_FK5/7U0U_FK5_protein_fixed.pdb +0 -0
- 7U0U_FK5/7U0U_input_conf_0.sdf +261 -0
- 7U0U_FK5/7U0U_input_conf_1.sdf +261 -0
- 7U0U_FK5/7U0U_input_conf_2.sdf +261 -0
- 7U0U_FK5/7U0U_input_conf_3.sdf +261 -0
- 7U0U_FK5/7U0U_input_conf_4.sdf +261 -0
- 7U0U_FK5/7U0U_input_conf_5.sdf +261 -0
- 7U0U_FK5/7U0U_input_conf_6.sdf +261 -0
- 7U0U_FK5/7U0U_input_conf_7.sdf +261 -0
- 7U0U_FK5/7U0U_input_conf_8.sdf +261 -0
- 7U0U_FK5/7U0U_input_conf_9.sdf +261 -0
- 7U3J_L6U/7U3J_L6U_esmfold_fixed_aligned.pdb +0 -0
- 7U3J_L6U/7U3J_L6U_ligand.sdf +84 -0
- 7U3J_L6U/7U3J_L6U_protein_fixed.pdb +0 -0
- 7U3J_L6U/7U3J_input_conf_0.sdf +152 -0
- 7U3J_L6U/7U3J_input_conf_1.sdf +152 -0
- 7U3J_L6U/7U3J_input_conf_2.sdf +152 -0
- 7U3J_L6U/7U3J_input_conf_3.sdf +152 -0
- 7U3J_L6U/7U3J_input_conf_4.sdf +152 -0
- 7U3J_L6U/7U3J_input_conf_5.sdf +152 -0
- 7U3J_L6U/7U3J_input_conf_6.sdf +152 -0
- 7U3J_L6U/7U3J_input_conf_7.sdf +152 -0
- 7U3J_L6U/7U3J_input_conf_8.sdf +152 -0
- 7U3J_L6U/7U3J_input_conf_9.sdf +152 -0
- 7UAS_MBU/7UAS_MBU_esmfold_fixed_aligned.pdb +0 -0
- 7UAS_MBU/7UAS_MBU_ligand.sdf +91 -0
- 7UAS_MBU/7UAS_MBU_protein_fixed.pdb +0 -0
- 7UAS_MBU/7UAS_input_conf_0.sdf +153 -0
- 7UAS_MBU/7UAS_input_conf_1.sdf +153 -0
- 7UAS_MBU/7UAS_input_conf_2.sdf +153 -0
- 7UAS_MBU/7UAS_input_conf_3.sdf +153 -0
- 7UAS_MBU/7UAS_input_conf_4.sdf +153 -0
- 7UAS_MBU/7UAS_input_conf_5.sdf +153 -0
- 7UAS_MBU/7UAS_input_conf_6.sdf +153 -0
- 7UAS_MBU/7UAS_input_conf_7.sdf +153 -0
7TYP_KUR/7TYP_KUR_esmfold_fixed_aligned.pdb
ADDED
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The diff for this file is too large to render.
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7TYP_KUR/7TYP_KUR_ligand.sdf
ADDED
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@@ -0,0 +1,85 @@
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| 1 |
+
7TYP_KUR_B_501
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| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
37 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-35.7580 4.4520 26.7920 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-33.6880 7.8600 22.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
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-32.1530 8.6450 20.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-33.2820 8.8130 21.5800 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 9 |
+
-31.3930 7.5170 20.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 10 |
+
-36.2400 8.8080 24.7010 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 11 |
+
-34.9550 5.2150 26.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-34.5640 6.4580 23.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 13 |
+
-34.7440 7.7420 23.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 14 |
+
-32.9630 6.7230 22.5490 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-36.9980 4.2330 26.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 16 |
+
-37.4560 4.7690 25.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 17 |
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-35.4400 5.7690 24.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 18 |
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-33.4860 5.8620 23.4440 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 19 |
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-36.6950 5.5540 24.4250 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 20 |
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-33.5580 5.3920 26.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 21 |
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-31.1140 5.4940 22.1250 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 22 |
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-31.7530 6.4960 21.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 23 |
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-31.8450 9.7020 19.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 24 |
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-32.8360 10.5210 19.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 25 |
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-32.5450 11.4340 18.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 26 |
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-31.2730 11.5540 17.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 27 |
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-30.2790 10.7630 18.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 28 |
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-30.5530 9.8630 19.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 29 |
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-31.0280 12.4840 16.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 30 |
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-30.9220 11.7840 15.2830 C 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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| 33 |
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| 34 |
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| 35 |
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-35.8390 8.6930 23.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 36 |
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-37.4610 10.3390 22.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 37 |
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-37.2910 10.4180 21.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 38 |
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-36.2460 9.2880 21.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 39 |
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-36.7360 11.7120 20.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 40 |
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-36.4870 11.6110 19.2470 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
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-36.3580 9.3720 22.5530 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 42 |
+
3 4 1 0
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| 43 |
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2 4 1 0
|
| 44 |
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3 5 2 0
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| 45 |
+
1 7 2 0
|
| 46 |
+
2 9 2 0
|
| 47 |
+
8 9 1 0
|
| 48 |
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2 10 1 0
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| 49 |
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1 11 1 0
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| 50 |
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11 12 2 0
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| 51 |
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8 13 1 0
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| 52 |
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7 13 1 0
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| 53 |
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10 14 1 0
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| 54 |
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8 14 2 0
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| 55 |
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13 15 2 0
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| 56 |
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12 15 1 0
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| 57 |
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7 16 1 0
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| 58 |
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5 18 1 0
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| 59 |
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17 18 2 0
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| 60 |
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10 18 1 0
|
| 61 |
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3 19 1 0
|
| 62 |
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19 20 2 0
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| 63 |
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20 21 1 0
|
| 64 |
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21 22 2 0
|
| 65 |
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22 23 1 0
|
| 66 |
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23 24 2 0
|
| 67 |
+
19 24 1 0
|
| 68 |
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22 25 1 0
|
| 69 |
+
25 26 1 0
|
| 70 |
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26 27 1 0
|
| 71 |
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27 28 1 0
|
| 72 |
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28 29 1 0
|
| 73 |
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29 30 1 0
|
| 74 |
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25 30 1 0
|
| 75 |
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9 31 1 0
|
| 76 |
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6 31 2 0
|
| 77 |
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32 33 1 0
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| 78 |
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33 34 1 0
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| 79 |
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33 35 1 0
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| 80 |
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35 36 1 0
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| 81 |
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34 37 1 0
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| 82 |
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32 37 1 0
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| 83 |
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31 37 1 0
|
| 84 |
+
M END
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| 85 |
+
$$$$
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7TYP_KUR/7TYP_KUR_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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7TYP_KUR/7TYP_input_conf_0.sdf
ADDED
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@@ -0,0 +1,143 @@
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| 1 |
+
7TYP_KUR_B_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
66 71 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.3076 -2.0115 -1.3365 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.7267 -1.1984 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
0.6500 -1.4354 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.4892 -0.6650 -0.1439 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.5880 -2.7404 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.6439 1.3371 -1.1976 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-5.9486 -1.9520 -1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
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-3.8426 -1.8374 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 13 |
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-3.0048 -0.6965 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 14 |
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-1.8339 -2.5362 0.3042 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-7.9734 -2.0560 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-7.3247 -2.0177 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-5.2981 -1.9091 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.1241 -2.9451 0.3599 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-5.9808 -1.9293 1.1646 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-5.2049 -1.9407 -2.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.8755 -4.5795 0.7817 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.7385 -3.3948 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1.9567 -0.7713 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
2.9355 -1.3068 -1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
4.1722 -0.6701 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 26 |
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4.4536 0.5286 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 27 |
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3.4693 1.0610 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 28 |
+
2.2374 0.4215 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.7893 1.2522 -0.6200 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 30 |
+
6.6728 0.9078 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
8.1375 1.2400 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
8.7102 0.4228 -0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
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7.6664 0.0376 -1.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
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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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-4.8115 2.6303 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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-0.3555 0.2822 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 43 |
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1.4541 -3.3700 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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2.7475 -2.2266 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 50 |
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4.9045 -1.1310 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 51 |
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3.6602 1.9829 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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6.5890 -0.1583 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 56 |
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8.2299 2.3096 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 57 |
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8.7313 1.0632 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 58 |
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9.1732 -0.4936 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
9.5185 0.9961 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
7.2497 -0.9446 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
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8.1556 -0.0754 -2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
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6.9926 2.0265 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
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5.8572 0.8143 -2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
-5.8110 0.6682 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
-4.0868 0.5053 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
-3.6788 2.9052 2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
-4.1041 3.2909 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
-5.8203 2.7859 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
-5.6476 3.1198 3.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
-6.7669 2.9730 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
3 4 1 0
|
| 72 |
+
2 4 1 0
|
| 73 |
+
3 5 2 0
|
| 74 |
+
1 7 2 0
|
| 75 |
+
2 9 2 0
|
| 76 |
+
8 9 1 0
|
| 77 |
+
2 10 1 0
|
| 78 |
+
1 11 1 0
|
| 79 |
+
11 12 2 0
|
| 80 |
+
8 13 1 0
|
| 81 |
+
7 13 1 0
|
| 82 |
+
10 14 1 0
|
| 83 |
+
8 14 2 0
|
| 84 |
+
13 15 2 0
|
| 85 |
+
12 15 1 0
|
| 86 |
+
7 16 1 0
|
| 87 |
+
5 18 1 0
|
| 88 |
+
17 18 2 0
|
| 89 |
+
10 18 1 0
|
| 90 |
+
3 19 1 0
|
| 91 |
+
19 20 2 0
|
| 92 |
+
20 21 1 0
|
| 93 |
+
21 22 2 0
|
| 94 |
+
22 23 1 0
|
| 95 |
+
23 24 2 0
|
| 96 |
+
19 24 1 0
|
| 97 |
+
22 25 1 0
|
| 98 |
+
25 26 1 0
|
| 99 |
+
26 27 1 0
|
| 100 |
+
27 28 1 0
|
| 101 |
+
28 29 1 0
|
| 102 |
+
29 30 1 0
|
| 103 |
+
25 30 1 0
|
| 104 |
+
9 31 1 0
|
| 105 |
+
6 31 2 0
|
| 106 |
+
32 33 1 0
|
| 107 |
+
33 34 1 0
|
| 108 |
+
33 35 1 0
|
| 109 |
+
35 36 1 0
|
| 110 |
+
34 37 1 0
|
| 111 |
+
32 37 1 0
|
| 112 |
+
31 37 1 0
|
| 113 |
+
4 38 1 0
|
| 114 |
+
5 39 1 0
|
| 115 |
+
11 40 1 0
|
| 116 |
+
12 41 1 0
|
| 117 |
+
16 42 1 0
|
| 118 |
+
16 43 1 0
|
| 119 |
+
16 44 1 0
|
| 120 |
+
20 45 1 0
|
| 121 |
+
21 46 1 0
|
| 122 |
+
23 47 1 0
|
| 123 |
+
24 48 1 0
|
| 124 |
+
25 49 1 6
|
| 125 |
+
26 50 1 0
|
| 126 |
+
26 51 1 0
|
| 127 |
+
27 52 1 0
|
| 128 |
+
27 53 1 0
|
| 129 |
+
28 54 1 0
|
| 130 |
+
28 55 1 0
|
| 131 |
+
29 56 1 0
|
| 132 |
+
29 57 1 0
|
| 133 |
+
30 58 1 0
|
| 134 |
+
30 59 1 0
|
| 135 |
+
32 60 1 0
|
| 136 |
+
32 61 1 0
|
| 137 |
+
33 62 1 1
|
| 138 |
+
34 63 1 0
|
| 139 |
+
34 64 1 0
|
| 140 |
+
35 65 1 0
|
| 141 |
+
35 66 1 0
|
| 142 |
+
M END
|
| 143 |
+
$$$$
|
7TYP_KUR/7TYP_input_conf_1.sdf
ADDED
|
@@ -0,0 +1,143 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7TYP_KUR_B_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
66 71 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.8262 -2.3724 -0.4653 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.0440 -1.3853 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
0.3071 -1.4029 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.8277 -0.7929 0.0434 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.2719 -2.6002 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.7622 0.2001 1.7506 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-6.4990 -2.2106 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-4.1057 -2.1882 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.3160 -1.0511 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.1241 -2.6208 -0.6492 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-8.1346 -2.7221 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-7.1708 -2.9040 1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-5.5296 -2.3927 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.3888 -3.1010 -0.6713 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-5.8524 -2.7499 1.5361 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-6.1427 -1.8157 -2.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.1493 -4.3948 -1.7579 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-1.0292 -3.3083 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1.5801 -0.6762 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
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2.6446 -1.2083 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.8473 -0.5035 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
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4.0065 0.7521 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.9359 1.2780 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
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1.7349 0.5742 -0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.3087 1.5353 0.0107 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 30 |
+
5.9284 1.5908 1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
7.1726 0.7179 1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
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8.2559 1.0925 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
7.7045 1.5582 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
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6.3002 1.0266 -1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.7568 0.1616 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-3.3259 2.6336 1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-3.5192 3.0348 -0.1476 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-2.6501 1.8225 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.9961 4.3892 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-1.6972 4.4992 -0.1736 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
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-2.9794 1.2924 0.8225 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.6755 0.0561 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
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1.1388 -3.0939 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
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-9.1892 -2.8502 1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
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-7.4357 -3.1770 2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
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-5.5263 -2.5851 -2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
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-5.6058 -0.8613 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
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-7.0450 -1.6921 -2.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
2.5477 -2.1724 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
4.6533 -0.9492 1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
3.0304 2.2447 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
0.9279 1.0047 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
5.0687 2.5798 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
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6.2257 2.6283 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
5.1974 1.3328 2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
7.5766 0.8030 2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
6.8998 -0.3351 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
8.9114 0.2254 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
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8.8898 1.8868 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
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7.6820 2.6551 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
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8.3833 1.2477 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
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5.9629 1.3392 -2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
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6.3301 -0.0711 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
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-4.2244 2.6909 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
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-2.4832 3.0949 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
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-4.5619 2.9075 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
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|
| 68 |
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-3.0207 1.2368 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
-3.0359 4.5167 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
-3.5617 5.1995 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
3 4 1 0
|
| 72 |
+
2 4 1 0
|
| 73 |
+
3 5 2 0
|
| 74 |
+
1 7 2 0
|
| 75 |
+
2 9 2 0
|
| 76 |
+
8 9 1 0
|
| 77 |
+
2 10 1 0
|
| 78 |
+
1 11 1 0
|
| 79 |
+
11 12 2 0
|
| 80 |
+
8 13 1 0
|
| 81 |
+
7 13 1 0
|
| 82 |
+
10 14 1 0
|
| 83 |
+
8 14 2 0
|
| 84 |
+
13 15 2 0
|
| 85 |
+
12 15 1 0
|
| 86 |
+
7 16 1 0
|
| 87 |
+
5 18 1 0
|
| 88 |
+
17 18 2 0
|
| 89 |
+
10 18 1 0
|
| 90 |
+
3 19 1 0
|
| 91 |
+
19 20 2 0
|
| 92 |
+
20 21 1 0
|
| 93 |
+
21 22 2 0
|
| 94 |
+
22 23 1 0
|
| 95 |
+
23 24 2 0
|
| 96 |
+
19 24 1 0
|
| 97 |
+
22 25 1 0
|
| 98 |
+
25 26 1 0
|
| 99 |
+
26 27 1 0
|
| 100 |
+
27 28 1 0
|
| 101 |
+
28 29 1 0
|
| 102 |
+
29 30 1 0
|
| 103 |
+
25 30 1 0
|
| 104 |
+
9 31 1 0
|
| 105 |
+
6 31 2 0
|
| 106 |
+
32 33 1 0
|
| 107 |
+
33 34 1 0
|
| 108 |
+
33 35 1 0
|
| 109 |
+
35 36 1 0
|
| 110 |
+
34 37 1 0
|
| 111 |
+
32 37 1 0
|
| 112 |
+
31 37 1 0
|
| 113 |
+
4 38 1 0
|
| 114 |
+
5 39 1 0
|
| 115 |
+
11 40 1 0
|
| 116 |
+
12 41 1 0
|
| 117 |
+
16 42 1 0
|
| 118 |
+
16 43 1 0
|
| 119 |
+
16 44 1 0
|
| 120 |
+
20 45 1 0
|
| 121 |
+
21 46 1 0
|
| 122 |
+
23 47 1 0
|
| 123 |
+
24 48 1 0
|
| 124 |
+
25 49 1 1
|
| 125 |
+
26 50 1 0
|
| 126 |
+
26 51 1 0
|
| 127 |
+
27 52 1 0
|
| 128 |
+
27 53 1 0
|
| 129 |
+
28 54 1 0
|
| 130 |
+
28 55 1 0
|
| 131 |
+
29 56 1 0
|
| 132 |
+
29 57 1 0
|
| 133 |
+
30 58 1 0
|
| 134 |
+
30 59 1 0
|
| 135 |
+
32 60 1 0
|
| 136 |
+
32 61 1 0
|
| 137 |
+
33 62 1 6
|
| 138 |
+
34 63 1 0
|
| 139 |
+
34 64 1 0
|
| 140 |
+
35 65 1 0
|
| 141 |
+
35 66 1 0
|
| 142 |
+
M END
|
| 143 |
+
$$$$
|
7TYP_KUR/7TYP_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,143 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7TYP_KUR_B_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
66 71 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.7015 -2.9020 -0.9342 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.9898 -1.2695 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
0.3852 -1.4797 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.7559 -0.7077 -0.2496 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.3282 -2.8144 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.4081 0.8495 -1.6226 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-6.3374 -2.9364 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-4.1040 -1.9549 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.2717 -0.7985 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.0897 -2.6358 -0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-8.2557 -1.8849 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-7.4950 -0.9330 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-5.5699 -1.9694 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.3737 -3.0697 -0.1143 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-6.1448 -0.9528 0.4052 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-5.7349 -4.0572 -1.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.1261 -4.7056 0.2384 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.9927 -3.4975 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1.6919 -0.7928 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1.9243 0.3122 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.1661 0.9572 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
4.2012 0.5192 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.9647 -0.5840 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
2.7237 -1.2277 -0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.5545 1.2094 -0.0777 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 30 |
+
6.0026 1.7216 -1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
7.3695 2.4015 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
8.4225 1.4866 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
7.9866 0.9762 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.6233 0.2895 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.6924 0.5630 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-3.7480 2.8588 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.0238 2.4768 1.8417 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-3.0016 1.3414 1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-3.7124 3.5136 2.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.4336 3.9478 2.7281 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.2095 1.5067 0.2201 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.6077 0.2816 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
1.1954 -3.4473 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-9.3393 -1.8552 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-7.9565 -0.1210 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
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-5.2926 -4.8036 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
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-4.9773 -3.6828 -2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-6.5022 -4.5594 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
1.1476 0.6719 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
3.3176 1.8063 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
4.7486 -0.9616 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
2.5737 -2.0694 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
5.4643 2.0904 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
5.2636 2.4297 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
6.0646 0.8959 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
7.2897 3.3217 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
7.6878 2.6951 -2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
8.6037 0.6332 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
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9.3717 2.0265 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
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7.9396 1.8133 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
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8.7364 0.2746 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
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6.7190 -0.6327 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
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6.3221 -0.0122 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
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|
| 65 |
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-4.6397 3.0766 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
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-5.0457 2.0897 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
-1.9678 1.5587 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
-3.3160 0.3811 2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
-4.3779 4.3779 2.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
-3.7991 3.0955 3.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
3 4 1 0
|
| 72 |
+
2 4 1 0
|
| 73 |
+
3 5 2 0
|
| 74 |
+
1 7 2 0
|
| 75 |
+
2 9 2 0
|
| 76 |
+
8 9 1 0
|
| 77 |
+
2 10 1 0
|
| 78 |
+
1 11 1 0
|
| 79 |
+
11 12 2 0
|
| 80 |
+
8 13 1 0
|
| 81 |
+
7 13 1 0
|
| 82 |
+
10 14 1 0
|
| 83 |
+
8 14 2 0
|
| 84 |
+
13 15 2 0
|
| 85 |
+
12 15 1 0
|
| 86 |
+
7 16 1 0
|
| 87 |
+
5 18 1 0
|
| 88 |
+
17 18 2 0
|
| 89 |
+
10 18 1 0
|
| 90 |
+
3 19 1 0
|
| 91 |
+
19 20 2 0
|
| 92 |
+
20 21 1 0
|
| 93 |
+
21 22 2 0
|
| 94 |
+
22 23 1 0
|
| 95 |
+
23 24 2 0
|
| 96 |
+
19 24 1 0
|
| 97 |
+
22 25 1 0
|
| 98 |
+
25 26 1 0
|
| 99 |
+
26 27 1 0
|
| 100 |
+
27 28 1 0
|
| 101 |
+
28 29 1 0
|
| 102 |
+
29 30 1 0
|
| 103 |
+
25 30 1 0
|
| 104 |
+
9 31 1 0
|
| 105 |
+
6 31 2 0
|
| 106 |
+
32 33 1 0
|
| 107 |
+
33 34 1 0
|
| 108 |
+
33 35 1 0
|
| 109 |
+
35 36 1 0
|
| 110 |
+
34 37 1 0
|
| 111 |
+
32 37 1 0
|
| 112 |
+
31 37 1 0
|
| 113 |
+
4 38 1 0
|
| 114 |
+
5 39 1 0
|
| 115 |
+
11 40 1 0
|
| 116 |
+
12 41 1 0
|
| 117 |
+
16 42 1 0
|
| 118 |
+
16 43 1 0
|
| 119 |
+
16 44 1 0
|
| 120 |
+
20 45 1 0
|
| 121 |
+
21 46 1 0
|
| 122 |
+
23 47 1 0
|
| 123 |
+
24 48 1 0
|
| 124 |
+
25 49 1 1
|
| 125 |
+
26 50 1 0
|
| 126 |
+
26 51 1 0
|
| 127 |
+
27 52 1 0
|
| 128 |
+
27 53 1 0
|
| 129 |
+
28 54 1 0
|
| 130 |
+
28 55 1 0
|
| 131 |
+
29 56 1 0
|
| 132 |
+
29 57 1 0
|
| 133 |
+
30 58 1 0
|
| 134 |
+
30 59 1 0
|
| 135 |
+
32 60 1 0
|
| 136 |
+
32 61 1 0
|
| 137 |
+
33 62 1 1
|
| 138 |
+
34 63 1 0
|
| 139 |
+
34 64 1 0
|
| 140 |
+
35 65 1 0
|
| 141 |
+
35 66 1 0
|
| 142 |
+
M END
|
| 143 |
+
$$$$
|
7TYP_KUR/7TYP_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,143 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7TYP_KUR_B_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
66 71 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.5676 -2.8638 0.4045 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.7788 -1.3187 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
0.5067 -1.5471 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.4887 -0.9115 -0.0865 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.2430 -2.5654 -1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.0637 -0.1186 2.6317 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-6.2455 -2.9284 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
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|
| 13 |
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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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1.8888 -1.0590 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
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2.9260 -1.9282 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
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4.2296 -1.4496 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
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4.5312 -0.0930 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
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3.4872 0.7777 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
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2.1815 0.3003 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
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5.9596 0.3856 -0.1201 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 30 |
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6.4153 1.4776 -1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
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7.9153 1.7594 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
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8.4532 1.5400 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
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7.3839 1.7744 1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
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6.1806 0.8399 1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
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-3.1055 0.1082 1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
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-3.7461 1.7797 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
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-3.9972 3.1613 0.2161 C 0 0 2 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 |
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0.9917 -3.0739 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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2.7310 -2.9848 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 50 |
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| 52 |
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1.3974 0.9998 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 53 |
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6.6147 -0.4784 -0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 55 |
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5.8686 2.4100 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 56 |
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8.1082 2.7910 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 57 |
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8.4763 1.1171 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
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9.3127 2.1984 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
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8.8262 0.5112 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
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7.8090 1.6422 2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
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7.0448 2.8165 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
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6.3164 -0.0499 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
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5.2931 1.3492 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
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| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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3 4 1 0
|
| 72 |
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2 4 1 0
|
| 73 |
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3 5 2 0
|
| 74 |
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1 7 2 0
|
| 75 |
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2 9 2 0
|
| 76 |
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8 9 1 0
|
| 77 |
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2 10 1 0
|
| 78 |
+
1 11 1 0
|
| 79 |
+
11 12 2 0
|
| 80 |
+
8 13 1 0
|
| 81 |
+
7 13 1 0
|
| 82 |
+
10 14 1 0
|
| 83 |
+
8 14 2 0
|
| 84 |
+
13 15 2 0
|
| 85 |
+
12 15 1 0
|
| 86 |
+
7 16 1 0
|
| 87 |
+
5 18 1 0
|
| 88 |
+
17 18 2 0
|
| 89 |
+
10 18 1 0
|
| 90 |
+
3 19 1 0
|
| 91 |
+
19 20 2 0
|
| 92 |
+
20 21 1 0
|
| 93 |
+
21 22 2 0
|
| 94 |
+
22 23 1 0
|
| 95 |
+
23 24 2 0
|
| 96 |
+
19 24 1 0
|
| 97 |
+
22 25 1 0
|
| 98 |
+
25 26 1 0
|
| 99 |
+
26 27 1 0
|
| 100 |
+
27 28 1 0
|
| 101 |
+
28 29 1 0
|
| 102 |
+
29 30 1 0
|
| 103 |
+
25 30 1 0
|
| 104 |
+
9 31 1 0
|
| 105 |
+
6 31 2 0
|
| 106 |
+
32 33 1 0
|
| 107 |
+
33 34 1 0
|
| 108 |
+
33 35 1 0
|
| 109 |
+
35 36 1 0
|
| 110 |
+
34 37 1 0
|
| 111 |
+
32 37 1 0
|
| 112 |
+
31 37 1 0
|
| 113 |
+
4 38 1 0
|
| 114 |
+
5 39 1 0
|
| 115 |
+
11 40 1 0
|
| 116 |
+
12 41 1 0
|
| 117 |
+
16 42 1 0
|
| 118 |
+
16 43 1 0
|
| 119 |
+
16 44 1 0
|
| 120 |
+
20 45 1 0
|
| 121 |
+
21 46 1 0
|
| 122 |
+
23 47 1 0
|
| 123 |
+
24 48 1 0
|
| 124 |
+
25 49 1 1
|
| 125 |
+
26 50 1 0
|
| 126 |
+
26 51 1 0
|
| 127 |
+
27 52 1 0
|
| 128 |
+
27 53 1 0
|
| 129 |
+
28 54 1 0
|
| 130 |
+
28 55 1 0
|
| 131 |
+
29 56 1 0
|
| 132 |
+
29 57 1 0
|
| 133 |
+
30 58 1 0
|
| 134 |
+
30 59 1 0
|
| 135 |
+
32 60 1 0
|
| 136 |
+
32 61 1 0
|
| 137 |
+
33 62 1 6
|
| 138 |
+
34 63 1 0
|
| 139 |
+
34 64 1 0
|
| 140 |
+
35 65 1 0
|
| 141 |
+
35 66 1 0
|
| 142 |
+
M END
|
| 143 |
+
$$$$
|
7TYP_KUR/7TYP_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,143 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7TYP_KUR_B_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
66 71 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.8193 -2.4738 0.1815 N 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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| 11 |
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| 13 |
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| 16 |
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| 18 |
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| 20 |
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| 29 |
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5.4178 1.1901 0.0429 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 42 |
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| 43 |
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| 48 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 55 |
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| 56 |
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| 71 |
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3 4 1 0
|
| 72 |
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| 73 |
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|
| 74 |
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|
| 75 |
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|
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| 77 |
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|
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|
| 80 |
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|
| 81 |
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| 82 |
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|
| 83 |
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|
| 84 |
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|
| 85 |
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|
| 86 |
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7 16 1 0
|
| 87 |
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5 18 1 0
|
| 88 |
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17 18 2 0
|
| 89 |
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10 18 1 0
|
| 90 |
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3 19 1 0
|
| 91 |
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19 20 2 0
|
| 92 |
+
20 21 1 0
|
| 93 |
+
21 22 2 0
|
| 94 |
+
22 23 1 0
|
| 95 |
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23 24 2 0
|
| 96 |
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19 24 1 0
|
| 97 |
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22 25 1 0
|
| 98 |
+
25 26 1 0
|
| 99 |
+
26 27 1 0
|
| 100 |
+
27 28 1 0
|
| 101 |
+
28 29 1 0
|
| 102 |
+
29 30 1 0
|
| 103 |
+
25 30 1 0
|
| 104 |
+
9 31 1 0
|
| 105 |
+
6 31 2 0
|
| 106 |
+
32 33 1 0
|
| 107 |
+
33 34 1 0
|
| 108 |
+
33 35 1 0
|
| 109 |
+
35 36 1 0
|
| 110 |
+
34 37 1 0
|
| 111 |
+
32 37 1 0
|
| 112 |
+
31 37 1 0
|
| 113 |
+
4 38 1 0
|
| 114 |
+
5 39 1 0
|
| 115 |
+
11 40 1 0
|
| 116 |
+
12 41 1 0
|
| 117 |
+
16 42 1 0
|
| 118 |
+
16 43 1 0
|
| 119 |
+
16 44 1 0
|
| 120 |
+
20 45 1 0
|
| 121 |
+
21 46 1 0
|
| 122 |
+
23 47 1 0
|
| 123 |
+
24 48 1 0
|
| 124 |
+
25 49 1 6
|
| 125 |
+
26 50 1 0
|
| 126 |
+
26 51 1 0
|
| 127 |
+
27 52 1 0
|
| 128 |
+
27 53 1 0
|
| 129 |
+
28 54 1 0
|
| 130 |
+
28 55 1 0
|
| 131 |
+
29 56 1 0
|
| 132 |
+
29 57 1 0
|
| 133 |
+
30 58 1 0
|
| 134 |
+
30 59 1 0
|
| 135 |
+
32 60 1 0
|
| 136 |
+
32 61 1 0
|
| 137 |
+
33 62 1 6
|
| 138 |
+
34 63 1 0
|
| 139 |
+
34 64 1 0
|
| 140 |
+
35 65 1 0
|
| 141 |
+
35 66 1 0
|
| 142 |
+
M END
|
| 143 |
+
$$$$
|
7TYP_KUR/7TYP_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,143 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
7TYP_KUR_B_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
66 71 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.6669 -2.6572 -0.8703 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.8723 -1.3024 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
0.4743 -1.6716 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.6004 -0.8397 -0.2652 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.3174 -2.9585 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.8193 0.8755 -1.9700 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-6.3100 -2.7939 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-4.0343 -1.8322 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.1132 -0.7600 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.0789 -2.6202 0.1350 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-8.1723 -1.4701 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-7.3701 -0.4449 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
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-5.4983 -1.7508 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 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 |
+
1.8265 -1.1023 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
2.1992 0.0172 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.4773 0.5684 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
4.4147 0.0061 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
4.0268 -1.0980 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
2.7465 -1.6449 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.8111 0.5811 -0.5605 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 30 |
+
6.5084 0.9259 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
7.9732 1.3168 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
8.2334 1.9663 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
7.0127 2.7173 -1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
5.7973 1.7998 -1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
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-3.4108 0.5972 -0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
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-3.1820 1.3858 1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
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-3.4278 2.9012 1.6579 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 38 |
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-3.8135 2.8598 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-4.5207 3.3320 2.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
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-4.0657 3.1408 3.8749 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
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-3.1674 1.5512 0.1250 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.3738 0.1024 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
1.1361 -3.6308 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
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|
| 45 |
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-7.7914 0.5036 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
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| 47 |
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| 48 |
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-4.9732 -3.9746 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
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1.5001 0.4683 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
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3.7285 1.4504 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
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4.7215 -1.5443 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
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2.4736 -2.4915 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
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6.4262 -0.1992 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
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5.9956 1.7642 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
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6.4598 0.0835 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
8.2773 2.0004 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
8.6151 0.4307 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
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8.5127 1.1908 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
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9.0934 2.6423 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
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7.2436 3.2024 -2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
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6.7622 3.5208 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
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4.8916 2.4034 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
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5.7560 1.4387 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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-4.7570 4.3936 2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
3 4 1 0
|
| 72 |
+
2 4 1 0
|
| 73 |
+
3 5 2 0
|
| 74 |
+
1 7 2 0
|
| 75 |
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2 9 2 0
|
| 76 |
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8 9 1 0
|
| 77 |
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2 10 1 0
|
| 78 |
+
1 11 1 0
|
| 79 |
+
11 12 2 0
|
| 80 |
+
8 13 1 0
|
| 81 |
+
7 13 1 0
|
| 82 |
+
10 14 1 0
|
| 83 |
+
8 14 2 0
|
| 84 |
+
13 15 2 0
|
| 85 |
+
12 15 1 0
|
| 86 |
+
7 16 1 0
|
| 87 |
+
5 18 1 0
|
| 88 |
+
17 18 2 0
|
| 89 |
+
10 18 1 0
|
| 90 |
+
3 19 1 0
|
| 91 |
+
19 20 2 0
|
| 92 |
+
20 21 1 0
|
| 93 |
+
21 22 2 0
|
| 94 |
+
22 23 1 0
|
| 95 |
+
23 24 2 0
|
| 96 |
+
19 24 1 0
|
| 97 |
+
22 25 1 0
|
| 98 |
+
25 26 1 0
|
| 99 |
+
26 27 1 0
|
| 100 |
+
27 28 1 0
|
| 101 |
+
28 29 1 0
|
| 102 |
+
29 30 1 0
|
| 103 |
+
25 30 1 0
|
| 104 |
+
9 31 1 0
|
| 105 |
+
6 31 2 0
|
| 106 |
+
32 33 1 0
|
| 107 |
+
33 34 1 0
|
| 108 |
+
33 35 1 0
|
| 109 |
+
35 36 1 0
|
| 110 |
+
34 37 1 0
|
| 111 |
+
32 37 1 0
|
| 112 |
+
31 37 1 0
|
| 113 |
+
4 38 1 0
|
| 114 |
+
5 39 1 0
|
| 115 |
+
11 40 1 0
|
| 116 |
+
12 41 1 0
|
| 117 |
+
16 42 1 0
|
| 118 |
+
16 43 1 0
|
| 119 |
+
16 44 1 0
|
| 120 |
+
20 45 1 0
|
| 121 |
+
21 46 1 0
|
| 122 |
+
23 47 1 0
|
| 123 |
+
24 48 1 0
|
| 124 |
+
25 49 1 6
|
| 125 |
+
26 50 1 0
|
| 126 |
+
26 51 1 0
|
| 127 |
+
27 52 1 0
|
| 128 |
+
27 53 1 0
|
| 129 |
+
28 54 1 0
|
| 130 |
+
28 55 1 0
|
| 131 |
+
29 56 1 0
|
| 132 |
+
29 57 1 0
|
| 133 |
+
30 58 1 0
|
| 134 |
+
30 59 1 0
|
| 135 |
+
32 60 1 0
|
| 136 |
+
32 61 1 0
|
| 137 |
+
33 62 1 1
|
| 138 |
+
34 63 1 0
|
| 139 |
+
34 64 1 0
|
| 140 |
+
35 65 1 0
|
| 141 |
+
35 66 1 0
|
| 142 |
+
M END
|
| 143 |
+
$$$$
|
7TYP_KUR/7TYP_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,143 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7TYP_KUR_B_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
66 71 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.1955 -2.6745 1.2500 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.7906 -1.2105 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
0.5305 -1.3523 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.5083 -0.8169 -0.0867 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.3169 -2.2798 -1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.3231 0.2713 2.2090 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-5.8584 -2.5705 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.9438 -1.7144 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
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|
| 14 |
+
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|
| 15 |
+
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|
| 16 |
+
-7.5238 -1.3523 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-5.3730 -1.8395 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
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|
| 19 |
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|
| 20 |
+
-4.9539 -3.2960 1.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.3305 -3.6415 -2.8555 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
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-1.0633 -2.7774 -2.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
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1.8955 -0.8458 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
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2.9786 -1.7201 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
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4.2706 -1.2285 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
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4.5120 0.1489 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
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3.4243 1.0219 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
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2.1345 0.5321 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.9006 0.7353 0.0953 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 30 |
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6.4782 1.2406 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
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8.0054 1.3634 -1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
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8.5607 1.6564 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
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8.2092 0.5526 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
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6.9092 -0.1861 0.8001 C 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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-4.5914 2.8932 0.7251 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 38 |
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-4.8903 1.5381 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
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-5.6746 3.9384 0.6142 C 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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| 43 |
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1.0946 -2.7044 -2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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2.8309 -2.7966 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 50 |
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5.0821 -1.9461 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 51 |
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3.5764 2.0993 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 52 |
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1.3214 1.2418 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 53 |
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5.7714 1.6053 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 54 |
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6.0363 2.2204 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 55 |
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6.1856 0.5844 -2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 56 |
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8.4415 0.4268 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 57 |
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8.3086 2.1465 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 58 |
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8.1539 2.6116 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 59 |
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9.6487 1.7809 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 60 |
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| 62 |
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6.4845 -0.6064 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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|
| 71 |
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3 4 1 0
|
| 72 |
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2 4 1 0
|
| 73 |
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3 5 2 0
|
| 74 |
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1 7 2 0
|
| 75 |
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2 9 2 0
|
| 76 |
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8 9 1 0
|
| 77 |
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2 10 1 0
|
| 78 |
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1 11 1 0
|
| 79 |
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11 12 2 0
|
| 80 |
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8 13 1 0
|
| 81 |
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7 13 1 0
|
| 82 |
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10 14 1 0
|
| 83 |
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8 14 2 0
|
| 84 |
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13 15 2 0
|
| 85 |
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12 15 1 0
|
| 86 |
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7 16 1 0
|
| 87 |
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5 18 1 0
|
| 88 |
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17 18 2 0
|
| 89 |
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10 18 1 0
|
| 90 |
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3 19 1 0
|
| 91 |
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19 20 2 0
|
| 92 |
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20 21 1 0
|
| 93 |
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21 22 2 0
|
| 94 |
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22 23 1 0
|
| 95 |
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23 24 2 0
|
| 96 |
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19 24 1 0
|
| 97 |
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22 25 1 0
|
| 98 |
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25 26 1 0
|
| 99 |
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26 27 1 0
|
| 100 |
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27 28 1 0
|
| 101 |
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28 29 1 0
|
| 102 |
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29 30 1 0
|
| 103 |
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25 30 1 0
|
| 104 |
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9 31 1 0
|
| 105 |
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6 31 2 0
|
| 106 |
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32 33 1 0
|
| 107 |
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33 34 1 0
|
| 108 |
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33 35 1 0
|
| 109 |
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35 36 1 0
|
| 110 |
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34 37 1 0
|
| 111 |
+
32 37 1 0
|
| 112 |
+
31 37 1 0
|
| 113 |
+
4 38 1 0
|
| 114 |
+
5 39 1 0
|
| 115 |
+
11 40 1 0
|
| 116 |
+
12 41 1 0
|
| 117 |
+
16 42 1 0
|
| 118 |
+
16 43 1 0
|
| 119 |
+
16 44 1 0
|
| 120 |
+
20 45 1 0
|
| 121 |
+
21 46 1 0
|
| 122 |
+
23 47 1 0
|
| 123 |
+
24 48 1 0
|
| 124 |
+
25 49 1 1
|
| 125 |
+
26 50 1 0
|
| 126 |
+
26 51 1 0
|
| 127 |
+
27 52 1 0
|
| 128 |
+
27 53 1 0
|
| 129 |
+
28 54 1 0
|
| 130 |
+
28 55 1 0
|
| 131 |
+
29 56 1 0
|
| 132 |
+
29 57 1 0
|
| 133 |
+
30 58 1 0
|
| 134 |
+
30 59 1 0
|
| 135 |
+
32 60 1 0
|
| 136 |
+
32 61 1 0
|
| 137 |
+
33 62 1 1
|
| 138 |
+
34 63 1 0
|
| 139 |
+
34 64 1 0
|
| 140 |
+
35 65 1 0
|
| 141 |
+
35 66 1 0
|
| 142 |
+
M END
|
| 143 |
+
$$$$
|
7TYP_KUR/7TYP_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,143 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7TYP_KUR_B_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
66 71 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.5521 -2.6256 -0.0479 N 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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| 11 |
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| 18 |
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| 20 |
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| 21 |
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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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5.8378 1.2368 -0.3105 C 0 0 1 0 0 0 0 0 0 0 0 0
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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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| 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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| 52 |
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1.4340 0.7987 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 53 |
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| 55 |
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| 56 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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|
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|
| 83 |
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|
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| 85 |
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|
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|
| 87 |
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5 18 1 0
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| 88 |
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17 18 2 0
|
| 89 |
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10 18 1 0
|
| 90 |
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3 19 1 0
|
| 91 |
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19 20 2 0
|
| 92 |
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20 21 1 0
|
| 93 |
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21 22 2 0
|
| 94 |
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22 23 1 0
|
| 95 |
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23 24 2 0
|
| 96 |
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|
| 97 |
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|
| 98 |
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|
| 99 |
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|
| 100 |
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27 28 1 0
|
| 101 |
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28 29 1 0
|
| 102 |
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29 30 1 0
|
| 103 |
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25 30 1 0
|
| 104 |
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9 31 1 0
|
| 105 |
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|
| 106 |
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|
| 107 |
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|
| 108 |
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33 35 1 0
|
| 109 |
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35 36 1 0
|
| 110 |
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34 37 1 0
|
| 111 |
+
32 37 1 0
|
| 112 |
+
31 37 1 0
|
| 113 |
+
4 38 1 0
|
| 114 |
+
5 39 1 0
|
| 115 |
+
11 40 1 0
|
| 116 |
+
12 41 1 0
|
| 117 |
+
16 42 1 0
|
| 118 |
+
16 43 1 0
|
| 119 |
+
16 44 1 0
|
| 120 |
+
20 45 1 0
|
| 121 |
+
21 46 1 0
|
| 122 |
+
23 47 1 0
|
| 123 |
+
24 48 1 0
|
| 124 |
+
25 49 1 6
|
| 125 |
+
26 50 1 0
|
| 126 |
+
26 51 1 0
|
| 127 |
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27 52 1 0
|
| 128 |
+
27 53 1 0
|
| 129 |
+
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|
| 130 |
+
28 55 1 0
|
| 131 |
+
29 56 1 0
|
| 132 |
+
29 57 1 0
|
| 133 |
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|
| 134 |
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30 59 1 0
|
| 135 |
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|
| 136 |
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|
| 137 |
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33 62 1 6
|
| 138 |
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|
| 139 |
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34 64 1 0
|
| 140 |
+
35 65 1 0
|
| 141 |
+
35 66 1 0
|
| 142 |
+
M END
|
| 143 |
+
$$$$
|
7TYP_KUR/7TYP_input_conf_8.sdf
ADDED
|
@@ -0,0 +1,143 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
7TYP_KUR_B_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
66 71 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.5939 -3.3037 0.4845 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.0065 -1.3082 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
0.3136 -1.3382 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.7613 -0.7850 -0.0645 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.1766 -2.3972 -1.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.1455 -0.2236 2.3808 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-6.2420 -3.2815 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
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|
| 13 |
+
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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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2.7391 -1.4923 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 25 |
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3.9944 -0.9037 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 26 |
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4.1805 0.4700 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 27 |
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3.0756 1.2418 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
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1.8198 0.6530 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.5370 1.1272 0.0122 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 30 |
+
5.9266 1.1973 1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
7.4389 1.2811 1.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
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8.1553 1.9761 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
7.9599 1.2357 -0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
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6.6429 0.4581 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
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-3.5495 0.0190 1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
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-3.0411 1.8922 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
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-3.9472 2.9937 0.2503 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 38 |
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-3.5147 2.5261 1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
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-3.6086 4.4153 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
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-2.2831 4.6299 0.0913 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
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-3.0939 1.2811 1.0073 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
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-0.5443 -0.0353 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
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0.9910 -2.8456 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 44 |
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| 45 |
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-8.0740 0.0172 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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2.6300 -2.5580 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 50 |
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4.8261 -1.5318 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 51 |
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3.1834 2.3115 -0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
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0.9863 1.2804 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
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5.4584 2.1618 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
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5.4404 2.0766 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
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5.5434 0.3355 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
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7.8446 0.2680 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
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7.6366 1.8053 2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 58 |
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7.7720 2.9998 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 59 |
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9.2260 2.0644 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 60 |
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| 61 |
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8.7893 0.5360 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 62 |
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| 63 |
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6.3413 0.3626 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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-3.8118 4.6069 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
3 4 1 0
|
| 72 |
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2 4 1 0
|
| 73 |
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3 5 2 0
|
| 74 |
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1 7 2 0
|
| 75 |
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2 9 2 0
|
| 76 |
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8 9 1 0
|
| 77 |
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2 10 1 0
|
| 78 |
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1 11 1 0
|
| 79 |
+
11 12 2 0
|
| 80 |
+
8 13 1 0
|
| 81 |
+
7 13 1 0
|
| 82 |
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10 14 1 0
|
| 83 |
+
8 14 2 0
|
| 84 |
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13 15 2 0
|
| 85 |
+
12 15 1 0
|
| 86 |
+
7 16 1 0
|
| 87 |
+
5 18 1 0
|
| 88 |
+
17 18 2 0
|
| 89 |
+
10 18 1 0
|
| 90 |
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3 19 1 0
|
| 91 |
+
19 20 2 0
|
| 92 |
+
20 21 1 0
|
| 93 |
+
21 22 2 0
|
| 94 |
+
22 23 1 0
|
| 95 |
+
23 24 2 0
|
| 96 |
+
19 24 1 0
|
| 97 |
+
22 25 1 0
|
| 98 |
+
25 26 1 0
|
| 99 |
+
26 27 1 0
|
| 100 |
+
27 28 1 0
|
| 101 |
+
28 29 1 0
|
| 102 |
+
29 30 1 0
|
| 103 |
+
25 30 1 0
|
| 104 |
+
9 31 1 0
|
| 105 |
+
6 31 2 0
|
| 106 |
+
32 33 1 0
|
| 107 |
+
33 34 1 0
|
| 108 |
+
33 35 1 0
|
| 109 |
+
35 36 1 0
|
| 110 |
+
34 37 1 0
|
| 111 |
+
32 37 1 0
|
| 112 |
+
31 37 1 0
|
| 113 |
+
4 38 1 0
|
| 114 |
+
5 39 1 0
|
| 115 |
+
11 40 1 0
|
| 116 |
+
12 41 1 0
|
| 117 |
+
16 42 1 0
|
| 118 |
+
16 43 1 0
|
| 119 |
+
16 44 1 0
|
| 120 |
+
20 45 1 0
|
| 121 |
+
21 46 1 0
|
| 122 |
+
23 47 1 0
|
| 123 |
+
24 48 1 0
|
| 124 |
+
25 49 1 1
|
| 125 |
+
26 50 1 0
|
| 126 |
+
26 51 1 0
|
| 127 |
+
27 52 1 0
|
| 128 |
+
27 53 1 0
|
| 129 |
+
28 54 1 0
|
| 130 |
+
28 55 1 0
|
| 131 |
+
29 56 1 0
|
| 132 |
+
29 57 1 0
|
| 133 |
+
30 58 1 0
|
| 134 |
+
30 59 1 0
|
| 135 |
+
32 60 1 0
|
| 136 |
+
32 61 1 0
|
| 137 |
+
33 62 1 6
|
| 138 |
+
34 63 1 0
|
| 139 |
+
34 64 1 0
|
| 140 |
+
35 65 1 0
|
| 141 |
+
35 66 1 0
|
| 142 |
+
M END
|
| 143 |
+
$$$$
|
7TYP_KUR/7TYP_input_conf_9.sdf
ADDED
|
@@ -0,0 +1,143 @@
|
|
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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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|
|
|
|
|
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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 |
+
7TYP_KUR_B_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
66 71 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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| 9 |
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0.1789 -2.5162 -1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 10 |
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| 11 |
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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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| 23 |
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2.6584 -1.4105 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 28 |
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| 29 |
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5.4188 1.2460 -0.0299 C 0 0 2 0 0 0 0 0 0 0 0 0
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| 30 |
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6.4749 0.5740 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 48 |
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| 49 |
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2.5477 -2.4267 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 50 |
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3.1027 2.2120 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 52 |
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| 71 |
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3 4 1 0
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| 72 |
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|
| 75 |
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|
| 79 |
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|
| 81 |
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| 82 |
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| 83 |
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|
| 84 |
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13 15 2 0
|
| 85 |
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12 15 1 0
|
| 86 |
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7 16 1 0
|
| 87 |
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5 18 1 0
|
| 88 |
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17 18 2 0
|
| 89 |
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10 18 1 0
|
| 90 |
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3 19 1 0
|
| 91 |
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19 20 2 0
|
| 92 |
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20 21 1 0
|
| 93 |
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21 22 2 0
|
| 94 |
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22 23 1 0
|
| 95 |
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23 24 2 0
|
| 96 |
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19 24 1 0
|
| 97 |
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22 25 1 0
|
| 98 |
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25 26 1 0
|
| 99 |
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26 27 1 0
|
| 100 |
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27 28 1 0
|
| 101 |
+
28 29 1 0
|
| 102 |
+
29 30 1 0
|
| 103 |
+
25 30 1 0
|
| 104 |
+
9 31 1 0
|
| 105 |
+
6 31 2 0
|
| 106 |
+
32 33 1 0
|
| 107 |
+
33 34 1 0
|
| 108 |
+
33 35 1 0
|
| 109 |
+
35 36 1 0
|
| 110 |
+
34 37 1 0
|
| 111 |
+
32 37 1 0
|
| 112 |
+
31 37 1 0
|
| 113 |
+
4 38 1 0
|
| 114 |
+
5 39 1 0
|
| 115 |
+
11 40 1 0
|
| 116 |
+
12 41 1 0
|
| 117 |
+
16 42 1 0
|
| 118 |
+
16 43 1 0
|
| 119 |
+
16 44 1 0
|
| 120 |
+
20 45 1 0
|
| 121 |
+
21 46 1 0
|
| 122 |
+
23 47 1 0
|
| 123 |
+
24 48 1 0
|
| 124 |
+
25 49 1 6
|
| 125 |
+
26 50 1 0
|
| 126 |
+
26 51 1 0
|
| 127 |
+
27 52 1 0
|
| 128 |
+
27 53 1 0
|
| 129 |
+
28 54 1 0
|
| 130 |
+
28 55 1 0
|
| 131 |
+
29 56 1 0
|
| 132 |
+
29 57 1 0
|
| 133 |
+
30 58 1 0
|
| 134 |
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30 59 1 0
|
| 135 |
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32 60 1 0
|
| 136 |
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32 61 1 0
|
| 137 |
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33 62 1 1
|
| 138 |
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34 63 1 0
|
| 139 |
+
34 64 1 0
|
| 140 |
+
35 65 1 0
|
| 141 |
+
35 66 1 0
|
| 142 |
+
M END
|
| 143 |
+
$$$$
|
7U0U_FK5/7U0U_FK5_esmfold_fixed_aligned.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
7U0U_FK5/7U0U_FK5_ligand.sdf
ADDED
|
@@ -0,0 +1,123 @@
|
|
|
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|
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|
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|
|
|
|
|
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|
|
| 1 |
+
7U0U_FK5_B_201
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
57 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-34.5660 -14.5730 -25.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-35.3170 -14.2470 -26.7270 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-35.7910 -15.5490 -27.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-34.6280 -16.3520 -27.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-33.8010 -15.5040 -28.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-33.3010 -14.2240 -28.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-34.7200 -12.2450 -27.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-33.9860 -11.4770 -28.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-32.8140 -10.6190 -28.3760 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-33.0260 -10.0720 -26.9600 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-31.6980 -9.5860 -26.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-30.5910 -10.6280 -26.5820 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-30.4680 -10.9380 -28.0720 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-29.4040 -11.9870 -28.4380 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-29.4440 -13.2130 -27.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-28.5560 -14.3830 -27.9810 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-27.1160 -14.1730 -27.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-26.9960 -14.5680 -26.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-27.0350 -13.5230 -25.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-26.9580 -13.8610 -23.5510 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-28.3600 -13.9890 -23.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-29.1020 -15.3150 -23.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-30.6110 -15.1520 -22.8580 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-31.3640 -14.8070 -24.1550 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-32.8560 -14.5180 -23.9630 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-33.0250 -13.3660 -23.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-33.6200 -13.6290 -21.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-33.7610 -12.5810 -20.6340 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-35.0450 -12.8820 -19.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-35.2340 -11.8850 -18.7250 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-34.0410 -11.9390 -17.7680 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-32.7310 -11.6780 -18.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-32.5430 -12.6440 -19.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-34.0820 -8.9590 -26.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-28.5850 -14.5620 -29.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-26.8170 -16.0160 -25.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-26.2830 -12.6910 -22.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-24.9150 -12.4560 -23.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-23.7300 -12.7710 -22.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-31.2190 -15.9090 -25.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-32.5600 -11.9860 -23.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-29.2620 -10.3960 -24.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-27.8210 -10.7770 -29.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-37.6030 -11.7990 -18.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-34.4360 -13.5240 -27.6530 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-33.3830 -14.1580 -25.2380 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-35.2400 -15.3390 -24.5480 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-35.7960 -11.6440 -27.3240 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-34.3030 -11.4900 -30.1900 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-31.7070 -11.4860 -28.4660 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-32.6420 -9.5200 -29.2930 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-29.3640 -10.1340 -26.0630 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-28.1120 -11.4270 -28.4480 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-28.9700 -12.8300 -22.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
-31.0950 -16.3740 -22.3470 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
-36.4000 -12.2030 -18.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
-34.2270 -10.9610 -16.7580 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
1 2 1 0
|
| 63 |
+
2 3 1 6
|
| 64 |
+
3 4 1 0
|
| 65 |
+
4 5 1 0
|
| 66 |
+
5 6 1 0
|
| 67 |
+
7 8 1 0
|
| 68 |
+
8 9 1 0
|
| 69 |
+
9 10 1 0
|
| 70 |
+
10 11 1 0
|
| 71 |
+
11 12 1 0
|
| 72 |
+
12 13 1 0
|
| 73 |
+
13 14 1 0
|
| 74 |
+
14 15 1 0
|
| 75 |
+
15 16 1 0
|
| 76 |
+
16 17 1 0
|
| 77 |
+
17 18 1 0
|
| 78 |
+
18 19 2 0
|
| 79 |
+
19 20 1 0
|
| 80 |
+
20 21 1 0
|
| 81 |
+
21 22 1 0
|
| 82 |
+
22 23 1 0
|
| 83 |
+
23 24 1 0
|
| 84 |
+
24 25 1 0
|
| 85 |
+
25 26 1 1
|
| 86 |
+
26 27 2 0
|
| 87 |
+
28 27 1 6
|
| 88 |
+
28 29 1 0
|
| 89 |
+
29 30 1 0
|
| 90 |
+
30 31 1 0
|
| 91 |
+
31 32 1 0
|
| 92 |
+
28 33 1 0
|
| 93 |
+
32 33 1 0
|
| 94 |
+
10 34 1 6
|
| 95 |
+
16 35 1 6
|
| 96 |
+
18 36 1 0
|
| 97 |
+
20 37 1 1
|
| 98 |
+
37 38 1 0
|
| 99 |
+
38 39 2 0
|
| 100 |
+
24 40 1 6
|
| 101 |
+
26 41 1 0
|
| 102 |
+
2 45 1 0
|
| 103 |
+
6 45 1 0
|
| 104 |
+
7 45 1 0
|
| 105 |
+
1 46 1 0
|
| 106 |
+
25 46 1 0
|
| 107 |
+
1 47 2 0
|
| 108 |
+
7 48 2 0
|
| 109 |
+
8 49 2 0
|
| 110 |
+
9 50 1 0
|
| 111 |
+
13 50 1 1
|
| 112 |
+
9 51 1 6
|
| 113 |
+
12 52 1 6
|
| 114 |
+
42 52 1 0
|
| 115 |
+
14 53 1 1
|
| 116 |
+
43 53 1 0
|
| 117 |
+
21 54 2 0
|
| 118 |
+
23 55 1 6
|
| 119 |
+
30 56 1 1
|
| 120 |
+
44 56 1 0
|
| 121 |
+
31 57 1 1
|
| 122 |
+
M END
|
| 123 |
+
$$$$
|
7U0U_FK5/7U0U_FK5_protein_fixed.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
7U0U_FK5/7U0U_input_conf_0.sdf
ADDED
|
@@ -0,0 +1,261 @@
|
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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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|
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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 |
+
7U0U_FK5_B_201
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
126129 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.2421 -1.2282 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.9288 -2.5775 0.1127 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
1.6873 -2.8126 -1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
1.9368 -4.3037 -1.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
2.0154 -5.1481 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.7796 -4.9666 0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-1.0903 -3.9862 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.8435 -2.8092 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.3681 -2.7152 -0.8249 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-3.8043 -3.2626 0.5638 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-4.8695 -2.3601 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-5.8573 -1.7665 0.2211 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-5.0832 -1.0053 -0.8850 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-5.2317 0.5422 -0.7517 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-4.7306 1.0672 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-4.6919 2.6051 0.7632 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.9244 2.9756 2.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.9481 4.1195 1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.6254 3.8646 1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-0.5011 4.8374 1.5066 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.0319 4.4453 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.5046 4.1819 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
1.8819 2.7615 0.3267 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 28 |
+
2.0294 1.7615 -0.8514 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 29 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 104 |
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| 105 |
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| 106 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 117 |
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| 119 |
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| 120 |
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| 121 |
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| 128 |
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| 129 |
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| 130 |
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|
| 131 |
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1 2 1 0
|
| 132 |
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2 3 1 0
|
| 133 |
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3 4 1 0
|
| 134 |
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4 5 1 0
|
| 135 |
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5 6 1 0
|
| 136 |
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7 8 1 0
|
| 137 |
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8 9 1 0
|
| 138 |
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9 10 1 0
|
| 139 |
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|
| 140 |
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11 12 1 0
|
| 141 |
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12 13 1 0
|
| 142 |
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|
| 143 |
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14 15 1 0
|
| 144 |
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15 16 1 0
|
| 145 |
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16 17 1 0
|
| 146 |
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17 18 1 0
|
| 147 |
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18 19 2 0
|
| 148 |
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| 149 |
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| 150 |
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21 22 1 0
|
| 151 |
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| 152 |
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| 153 |
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| 154 |
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|
| 155 |
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| 156 |
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| 160 |
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| 173 |
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| 183 |
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|
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| 187 |
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|
| 188 |
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|
| 189 |
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|
| 190 |
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|
| 191 |
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|
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|
| 193 |
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|
| 194 |
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|
| 195 |
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|
| 196 |
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|
| 197 |
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|
| 198 |
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|
| 199 |
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|
| 200 |
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|
| 201 |
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11 68 1 0
|
| 202 |
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11 69 1 0
|
| 203 |
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12 70 1 1
|
| 204 |
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13 71 1 6
|
| 205 |
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14 72 1 6
|
| 206 |
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15 73 1 0
|
| 207 |
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15 74 1 0
|
| 208 |
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16 75 1 6
|
| 209 |
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17 76 1 0
|
| 210 |
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17 77 1 0
|
| 211 |
+
19 78 1 0
|
| 212 |
+
20 79 1 6
|
| 213 |
+
22 80 1 0
|
| 214 |
+
22 81 1 0
|
| 215 |
+
23 82 1 1
|
| 216 |
+
24 83 1 6
|
| 217 |
+
25 84 1 6
|
| 218 |
+
27 85 1 0
|
| 219 |
+
28 86 1 1
|
| 220 |
+
29 87 1 0
|
| 221 |
+
29 88 1 0
|
| 222 |
+
30 89 1 6
|
| 223 |
+
31 90 1 6
|
| 224 |
+
32 91 1 0
|
| 225 |
+
32 92 1 0
|
| 226 |
+
33 93 1 0
|
| 227 |
+
33 94 1 0
|
| 228 |
+
34 95 1 0
|
| 229 |
+
34 96 1 0
|
| 230 |
+
34 97 1 0
|
| 231 |
+
35 98 1 0
|
| 232 |
+
35 99 1 0
|
| 233 |
+
35100 1 0
|
| 234 |
+
36101 1 0
|
| 235 |
+
36102 1 0
|
| 236 |
+
36103 1 0
|
| 237 |
+
37104 1 0
|
| 238 |
+
37105 1 0
|
| 239 |
+
38106 1 0
|
| 240 |
+
39107 1 0
|
| 241 |
+
39108 1 0
|
| 242 |
+
40109 1 0
|
| 243 |
+
40110 1 0
|
| 244 |
+
40111 1 0
|
| 245 |
+
41112 1 0
|
| 246 |
+
41113 1 0
|
| 247 |
+
41114 1 0
|
| 248 |
+
42115 1 0
|
| 249 |
+
42116 1 0
|
| 250 |
+
42117 1 0
|
| 251 |
+
43118 1 0
|
| 252 |
+
43119 1 0
|
| 253 |
+
43120 1 0
|
| 254 |
+
44121 1 0
|
| 255 |
+
44122 1 0
|
| 256 |
+
44123 1 0
|
| 257 |
+
51124 1 0
|
| 258 |
+
55125 1 0
|
| 259 |
+
57126 1 0
|
| 260 |
+
M END
|
| 261 |
+
$$$$
|
7U0U_FK5/7U0U_input_conf_1.sdf
ADDED
|
@@ -0,0 +1,261 @@
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| 1 |
+
7U0U_FK5_B_201
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
126129 0 0 0 0 0 0 0 0999 V2000
|
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| 10 |
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| 11 |
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| 80 |
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| 83 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 109 |
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| 114 |
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| 131 |
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1 2 1 0
|
| 132 |
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|
| 133 |
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3 4 1 0
|
| 134 |
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4 5 1 0
|
| 135 |
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5 6 1 0
|
| 136 |
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7 8 1 0
|
| 137 |
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8 9 1 0
|
| 138 |
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9 10 1 0
|
| 139 |
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10 11 1 0
|
| 140 |
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11 12 1 0
|
| 141 |
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12 13 1 0
|
| 142 |
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13 14 1 0
|
| 143 |
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14 15 1 0
|
| 144 |
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15 16 1 0
|
| 145 |
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16 17 1 0
|
| 146 |
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17 18 1 0
|
| 147 |
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18 19 2 0
|
| 148 |
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19 20 1 0
|
| 149 |
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20 21 1 0
|
| 150 |
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21 22 1 0
|
| 151 |
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22 23 1 0
|
| 152 |
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23 24 1 0
|
| 153 |
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24 25 1 0
|
| 154 |
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25 26 1 0
|
| 155 |
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26 27 2 0
|
| 156 |
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28 27 1 0
|
| 157 |
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28 29 1 0
|
| 158 |
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29 30 1 0
|
| 159 |
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30 31 1 0
|
| 160 |
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31 32 1 0
|
| 161 |
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28 33 1 0
|
| 162 |
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| 163 |
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| 164 |
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| 165 |
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| 166 |
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| 167 |
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37 38 1 0
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| 168 |
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38 39 2 0
|
| 169 |
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|
| 170 |
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26 41 1 0
|
| 171 |
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|
| 172 |
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| 173 |
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|
| 174 |
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1 46 1 0
|
| 175 |
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25 46 1 0
|
| 176 |
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1 47 2 0
|
| 177 |
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7 48 2 0
|
| 178 |
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8 49 2 0
|
| 179 |
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|
| 180 |
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13 50 1 0
|
| 181 |
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9 51 1 6
|
| 182 |
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12 52 1 0
|
| 183 |
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42 52 1 0
|
| 184 |
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14 53 1 0
|
| 185 |
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43 53 1 0
|
| 186 |
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21 54 2 0
|
| 187 |
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23 55 1 0
|
| 188 |
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30 56 1 0
|
| 189 |
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44 56 1 0
|
| 190 |
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31 57 1 0
|
| 191 |
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2 58 1 1
|
| 192 |
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3 59 1 0
|
| 193 |
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3 60 1 0
|
| 194 |
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4 61 1 0
|
| 195 |
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4 62 1 0
|
| 196 |
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5 63 1 0
|
| 197 |
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5 64 1 0
|
| 198 |
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6 65 1 0
|
| 199 |
+
6 66 1 0
|
| 200 |
+
10 67 1 1
|
| 201 |
+
11 68 1 0
|
| 202 |
+
11 69 1 0
|
| 203 |
+
12 70 1 1
|
| 204 |
+
13 71 1 6
|
| 205 |
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14 72 1 6
|
| 206 |
+
15 73 1 0
|
| 207 |
+
15 74 1 0
|
| 208 |
+
16 75 1 6
|
| 209 |
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17 76 1 0
|
| 210 |
+
17 77 1 0
|
| 211 |
+
19 78 1 0
|
| 212 |
+
20 79 1 6
|
| 213 |
+
22 80 1 0
|
| 214 |
+
22 81 1 0
|
| 215 |
+
23 82 1 6
|
| 216 |
+
24 83 1 6
|
| 217 |
+
25 84 1 6
|
| 218 |
+
27 85 1 0
|
| 219 |
+
28 86 1 6
|
| 220 |
+
29 87 1 0
|
| 221 |
+
29 88 1 0
|
| 222 |
+
30 89 1 1
|
| 223 |
+
31 90 1 6
|
| 224 |
+
32 91 1 0
|
| 225 |
+
32 92 1 0
|
| 226 |
+
33 93 1 0
|
| 227 |
+
33 94 1 0
|
| 228 |
+
34 95 1 0
|
| 229 |
+
34 96 1 0
|
| 230 |
+
34 97 1 0
|
| 231 |
+
35 98 1 0
|
| 232 |
+
35 99 1 0
|
| 233 |
+
35100 1 0
|
| 234 |
+
36101 1 0
|
| 235 |
+
36102 1 0
|
| 236 |
+
36103 1 0
|
| 237 |
+
37104 1 0
|
| 238 |
+
37105 1 0
|
| 239 |
+
38106 1 0
|
| 240 |
+
39107 1 0
|
| 241 |
+
39108 1 0
|
| 242 |
+
40109 1 0
|
| 243 |
+
40110 1 0
|
| 244 |
+
40111 1 0
|
| 245 |
+
41112 1 0
|
| 246 |
+
41113 1 0
|
| 247 |
+
41114 1 0
|
| 248 |
+
42115 1 0
|
| 249 |
+
42116 1 0
|
| 250 |
+
42117 1 0
|
| 251 |
+
43118 1 0
|
| 252 |
+
43119 1 0
|
| 253 |
+
43120 1 0
|
| 254 |
+
44121 1 0
|
| 255 |
+
44122 1 0
|
| 256 |
+
44123 1 0
|
| 257 |
+
51124 1 0
|
| 258 |
+
55125 1 0
|
| 259 |
+
57126 1 0
|
| 260 |
+
M END
|
| 261 |
+
$$$$
|
7U0U_FK5/7U0U_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,261 @@
|
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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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| 201 |
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11 68 1 0
|
| 202 |
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11 69 1 0
|
| 203 |
+
12 70 1 1
|
| 204 |
+
13 71 1 6
|
| 205 |
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14 72 1 6
|
| 206 |
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15 73 1 0
|
| 207 |
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15 74 1 0
|
| 208 |
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16 75 1 1
|
| 209 |
+
17 76 1 0
|
| 210 |
+
17 77 1 0
|
| 211 |
+
19 78 1 0
|
| 212 |
+
20 79 1 6
|
| 213 |
+
22 80 1 0
|
| 214 |
+
22 81 1 0
|
| 215 |
+
23 82 1 1
|
| 216 |
+
24 83 1 1
|
| 217 |
+
25 84 1 6
|
| 218 |
+
27 85 1 0
|
| 219 |
+
28 86 1 6
|
| 220 |
+
29 87 1 0
|
| 221 |
+
29 88 1 0
|
| 222 |
+
30 89 1 6
|
| 223 |
+
31 90 1 1
|
| 224 |
+
32 91 1 0
|
| 225 |
+
32 92 1 0
|
| 226 |
+
33 93 1 0
|
| 227 |
+
33 94 1 0
|
| 228 |
+
34 95 1 0
|
| 229 |
+
34 96 1 0
|
| 230 |
+
34 97 1 0
|
| 231 |
+
35 98 1 0
|
| 232 |
+
35 99 1 0
|
| 233 |
+
35100 1 0
|
| 234 |
+
36101 1 0
|
| 235 |
+
36102 1 0
|
| 236 |
+
36103 1 0
|
| 237 |
+
37104 1 0
|
| 238 |
+
37105 1 0
|
| 239 |
+
38106 1 0
|
| 240 |
+
39107 1 0
|
| 241 |
+
39108 1 0
|
| 242 |
+
40109 1 0
|
| 243 |
+
40110 1 0
|
| 244 |
+
40111 1 0
|
| 245 |
+
41112 1 0
|
| 246 |
+
41113 1 0
|
| 247 |
+
41114 1 0
|
| 248 |
+
42115 1 0
|
| 249 |
+
42116 1 0
|
| 250 |
+
42117 1 0
|
| 251 |
+
43118 1 0
|
| 252 |
+
43119 1 0
|
| 253 |
+
43120 1 0
|
| 254 |
+
44121 1 0
|
| 255 |
+
44122 1 0
|
| 256 |
+
44123 1 0
|
| 257 |
+
51124 1 0
|
| 258 |
+
55125 1 0
|
| 259 |
+
57126 1 0
|
| 260 |
+
M END
|
| 261 |
+
$$$$
|
7U0U_FK5/7U0U_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,261 @@
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|
| 1 |
+
7U0U_FK5_B_201
|
| 2 |
+
RDKit 3D
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| 3 |
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| 4 |
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126129 0 0 0 0 0 0 0 0999 V2000
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| 123 |
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-7.3195 0.2722 3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 124 |
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-7.2970 1.8220 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.5438 1.5864 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.5307 1.2426 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.2932 1.3517 1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 128 |
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| 129 |
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0.2632 3.4477 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 130 |
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10.2848 -2.3604 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 131 |
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1 2 1 0
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| 132 |
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| 133 |
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| 134 |
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| 135 |
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| 136 |
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|
| 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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12 13 1 0
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| 142 |
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| 143 |
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14 15 1 0
|
| 144 |
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15 16 1 0
|
| 145 |
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| 146 |
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17 18 1 0
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| 147 |
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18 19 2 0
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| 148 |
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| 149 |
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| 150 |
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| 151 |
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| 153 |
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| 154 |
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| 155 |
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| 204 |
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| 206 |
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15 73 1 0
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| 207 |
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15 74 1 0
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| 208 |
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16 75 1 1
|
| 209 |
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17 76 1 0
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| 210 |
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17 77 1 0
|
| 211 |
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19 78 1 0
|
| 212 |
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20 79 1 6
|
| 213 |
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22 80 1 0
|
| 214 |
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22 81 1 0
|
| 215 |
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23 82 1 1
|
| 216 |
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24 83 1 6
|
| 217 |
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25 84 1 6
|
| 218 |
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27 85 1 0
|
| 219 |
+
28 86 1 6
|
| 220 |
+
29 87 1 0
|
| 221 |
+
29 88 1 0
|
| 222 |
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30 89 1 6
|
| 223 |
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31 90 1 1
|
| 224 |
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32 91 1 0
|
| 225 |
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32 92 1 0
|
| 226 |
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33 93 1 0
|
| 227 |
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33 94 1 0
|
| 228 |
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34 95 1 0
|
| 229 |
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34 96 1 0
|
| 230 |
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34 97 1 0
|
| 231 |
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35 98 1 0
|
| 232 |
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35 99 1 0
|
| 233 |
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35100 1 0
|
| 234 |
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36101 1 0
|
| 235 |
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36102 1 0
|
| 236 |
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36103 1 0
|
| 237 |
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37104 1 0
|
| 238 |
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37105 1 0
|
| 239 |
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38106 1 0
|
| 240 |
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39107 1 0
|
| 241 |
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39108 1 0
|
| 242 |
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40109 1 0
|
| 243 |
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40110 1 0
|
| 244 |
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40111 1 0
|
| 245 |
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41112 1 0
|
| 246 |
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41113 1 0
|
| 247 |
+
41114 1 0
|
| 248 |
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42115 1 0
|
| 249 |
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42116 1 0
|
| 250 |
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42117 1 0
|
| 251 |
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43118 1 0
|
| 252 |
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43119 1 0
|
| 253 |
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43120 1 0
|
| 254 |
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44121 1 0
|
| 255 |
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44122 1 0
|
| 256 |
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44123 1 0
|
| 257 |
+
51124 1 0
|
| 258 |
+
55125 1 0
|
| 259 |
+
57126 1 0
|
| 260 |
+
M END
|
| 261 |
+
$$$$
|
7U0U_FK5/7U0U_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,261 @@
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| 1 |
+
7U0U_FK5_B_201
|
| 2 |
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RDKit 3D
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| 85 |
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2.2017 2.4692 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 86 |
+
-0.3514 3.2588 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 87 |
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0.0569 1.5336 -2.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 88 |
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2.1111 0.3863 -3.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 89 |
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2.6480 -0.0160 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 90 |
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4.2902 0.7923 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 91 |
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4.1582 -1.5766 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 92 |
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5.0632 -1.6934 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 93 |
+
6.1810 -0.7526 2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 94 |
+
8.0181 -1.5977 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 95 |
+
6.8462 -0.1953 -1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 96 |
+
7.9928 0.9374 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 97 |
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6.2762 1.6681 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 98 |
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5.7854 1.9962 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 99 |
+
-3.4369 -5.6451 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 100 |
+
-3.3897 -5.5290 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 101 |
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-1.9065 -5.3296 1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 102 |
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-5.8837 4.1980 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 103 |
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-6.2877 2.9331 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 104 |
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-6.3883 2.6215 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 105 |
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-1.9687 1.8193 3.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 106 |
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-0.5941 2.9025 3.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 107 |
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-0.8148 1.7212 2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 108 |
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1.4011 6.2024 1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 109 |
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0.2828 5.6821 3.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 110 |
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-1.4873 7.2562 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 111 |
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1.1055 8.5247 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 112 |
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-0.5479 9.3306 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 113 |
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2.3893 3.5160 -2.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 114 |
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1.7793 2.6257 -4.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 115 |
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0.7499 3.8063 -3.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 116 |
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4.1189 1.3284 -3.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 117 |
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4.4568 2.5440 -2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 118 |
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5.3244 0.9876 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 119 |
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-6.6772 -0.3725 3.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 120 |
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-8.1224 -1.3452 2.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 121 |
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-6.7551 -2.0987 3.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 122 |
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-7.5648 0.7206 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 123 |
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-5.9429 1.2135 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 124 |
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-6.3395 -0.5251 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 125 |
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7.2854 -4.0141 3.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 126 |
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7.3353 -2.3283 3.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 127 |
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8.3990 -2.8939 2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 128 |
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-3.1654 -2.9136 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 129 |
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0.3111 0.8355 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 130 |
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9.2159 0.0803 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 131 |
+
1 2 1 0
|
| 132 |
+
2 3 1 0
|
| 133 |
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3 4 1 0
|
| 134 |
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4 5 1 0
|
| 135 |
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5 6 1 0
|
| 136 |
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7 8 1 0
|
| 137 |
+
8 9 1 0
|
| 138 |
+
9 10 1 0
|
| 139 |
+
10 11 1 0
|
| 140 |
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11 12 1 0
|
| 141 |
+
12 13 1 0
|
| 142 |
+
13 14 1 0
|
| 143 |
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14 15 1 0
|
| 144 |
+
15 16 1 0
|
| 145 |
+
16 17 1 0
|
| 146 |
+
17 18 1 0
|
| 147 |
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18 19 2 0
|
| 148 |
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19 20 1 0
|
| 149 |
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20 21 1 0
|
| 150 |
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21 22 1 0
|
| 151 |
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22 23 1 0
|
| 152 |
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23 24 1 0
|
| 153 |
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24 25 1 0
|
| 154 |
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25 26 1 0
|
| 155 |
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26 27 2 0
|
| 156 |
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28 27 1 0
|
| 157 |
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28 29 1 0
|
| 158 |
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29 30 1 0
|
| 159 |
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30 31 1 0
|
| 160 |
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31 32 1 0
|
| 161 |
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28 33 1 0
|
| 162 |
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32 33 1 0
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| 163 |
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10 34 1 0
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| 164 |
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16 35 1 0
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| 165 |
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18 36 1 0
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| 166 |
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20 37 1 0
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| 167 |
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37 38 1 0
|
| 168 |
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38 39 2 0
|
| 169 |
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24 40 1 0
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| 170 |
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26 41 1 0
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| 171 |
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2 45 1 0
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| 172 |
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| 173 |
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7 45 1 0
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| 174 |
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1 46 1 0
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| 175 |
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25 46 1 0
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| 176 |
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1 47 2 0
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| 180 |
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| 181 |
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9 51 1 6
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| 182 |
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12 52 1 0
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| 183 |
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42 52 1 0
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| 184 |
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14 53 1 0
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| 185 |
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43 53 1 0
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| 186 |
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21 54 2 0
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| 187 |
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23 55 1 0
|
| 188 |
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30 56 1 0
|
| 189 |
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44 56 1 0
|
| 190 |
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31 57 1 0
|
| 191 |
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2 58 1 1
|
| 192 |
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3 59 1 0
|
| 193 |
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3 60 1 0
|
| 194 |
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4 61 1 0
|
| 195 |
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4 62 1 0
|
| 196 |
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5 63 1 0
|
| 197 |
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5 64 1 0
|
| 198 |
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6 65 1 0
|
| 199 |
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6 66 1 0
|
| 200 |
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10 67 1 1
|
| 201 |
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11 68 1 0
|
| 202 |
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11 69 1 0
|
| 203 |
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12 70 1 1
|
| 204 |
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13 71 1 6
|
| 205 |
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14 72 1 6
|
| 206 |
+
15 73 1 0
|
| 207 |
+
15 74 1 0
|
| 208 |
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16 75 1 6
|
| 209 |
+
17 76 1 0
|
| 210 |
+
17 77 1 0
|
| 211 |
+
19 78 1 0
|
| 212 |
+
20 79 1 6
|
| 213 |
+
22 80 1 0
|
| 214 |
+
22 81 1 0
|
| 215 |
+
23 82 1 6
|
| 216 |
+
24 83 1 6
|
| 217 |
+
25 84 1 6
|
| 218 |
+
27 85 1 0
|
| 219 |
+
28 86 1 1
|
| 220 |
+
29 87 1 0
|
| 221 |
+
29 88 1 0
|
| 222 |
+
30 89 1 1
|
| 223 |
+
31 90 1 6
|
| 224 |
+
32 91 1 0
|
| 225 |
+
32 92 1 0
|
| 226 |
+
33 93 1 0
|
| 227 |
+
33 94 1 0
|
| 228 |
+
34 95 1 0
|
| 229 |
+
34 96 1 0
|
| 230 |
+
34 97 1 0
|
| 231 |
+
35 98 1 0
|
| 232 |
+
35 99 1 0
|
| 233 |
+
35100 1 0
|
| 234 |
+
36101 1 0
|
| 235 |
+
36102 1 0
|
| 236 |
+
36103 1 0
|
| 237 |
+
37104 1 0
|
| 238 |
+
37105 1 0
|
| 239 |
+
38106 1 0
|
| 240 |
+
39107 1 0
|
| 241 |
+
39108 1 0
|
| 242 |
+
40109 1 0
|
| 243 |
+
40110 1 0
|
| 244 |
+
40111 1 0
|
| 245 |
+
41112 1 0
|
| 246 |
+
41113 1 0
|
| 247 |
+
41114 1 0
|
| 248 |
+
42115 1 0
|
| 249 |
+
42116 1 0
|
| 250 |
+
42117 1 0
|
| 251 |
+
43118 1 0
|
| 252 |
+
43119 1 0
|
| 253 |
+
43120 1 0
|
| 254 |
+
44121 1 0
|
| 255 |
+
44122 1 0
|
| 256 |
+
44123 1 0
|
| 257 |
+
51124 1 0
|
| 258 |
+
55125 1 0
|
| 259 |
+
57126 1 0
|
| 260 |
+
M END
|
| 261 |
+
$$$$
|
7U0U_FK5/7U0U_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,261 @@
|
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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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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7U0U_FK5_B_201
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
126129 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
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1.6253 -1.4866 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 6 |
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0.7642 -2.7447 0.2086 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.6137 -3.8307 0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0831 -5.2234 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0604 -5.5040 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 10 |
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1.0077 -4.2340 -1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 11 |
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| 12 |
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| 13 |
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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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0.4260 3.4005 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 26 |
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0.0144 1.9951 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 27 |
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0.4389 1.6004 1.9024 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 28 |
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1.9646 1.4108 2.1491 C 0 0 2 0 0 0 0 0 0 0 0 0
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| 29 |
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2.5679 0.3680 1.1640 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 30 |
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4.0168 -0.0553 1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 31 |
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4.9879 0.3660 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 32 |
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6.4140 -0.1352 0.5182 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 33 |
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6.5291 -1.1566 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 34 |
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| 35 |
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8.7970 -0.2706 -1.3300 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 36 |
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8.1391 1.0612 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 37 |
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7.4400 1.0072 0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
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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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0.3902 6.4167 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 43 |
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| 44 |
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2.2036 1.0602 3.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 45 |
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4.2917 -1.0908 2.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 46 |
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| 47 |
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| 86 |
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| 87 |
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2.4691 2.3728 1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 88 |
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2.5032 0.8271 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 89 |
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| 90 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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8.8928 1.8588 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 96 |
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| 97 |
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| 99 |
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| 100 |
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| 102 |
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| 103 |
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| 105 |
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| 109 |
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| 113 |
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| 114 |
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| 115 |
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| 130 |
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| 131 |
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1 2 1 0
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| 132 |
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2 3 1 0
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| 133 |
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3 4 1 0
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| 134 |
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4 5 1 0
|
| 135 |
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5 6 1 0
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| 136 |
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7 8 1 0
|
| 137 |
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8 9 1 0
|
| 138 |
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9 10 1 0
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| 139 |
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10 11 1 0
|
| 140 |
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11 12 1 0
|
| 141 |
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12 13 1 0
|
| 142 |
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13 14 1 0
|
| 143 |
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14 15 1 0
|
| 144 |
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15 16 1 0
|
| 145 |
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16 17 1 0
|
| 146 |
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17 18 1 0
|
| 147 |
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18 19 2 0
|
| 148 |
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19 20 1 0
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| 149 |
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20 21 1 0
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| 150 |
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21 22 1 0
|
| 151 |
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22 23 1 0
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| 152 |
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23 24 1 0
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| 153 |
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24 25 1 0
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| 154 |
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| 155 |
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26 27 2 0
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| 156 |
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| 157 |
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| 210 |
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17 77 1 0
|
| 211 |
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19 78 1 0
|
| 212 |
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20 79 1 6
|
| 213 |
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22 80 1 0
|
| 214 |
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22 81 1 0
|
| 215 |
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23 82 1 1
|
| 216 |
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24 83 1 6
|
| 217 |
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25 84 1 6
|
| 218 |
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27 85 1 0
|
| 219 |
+
28 86 1 1
|
| 220 |
+
29 87 1 0
|
| 221 |
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29 88 1 0
|
| 222 |
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30 89 1 1
|
| 223 |
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31 90 1 6
|
| 224 |
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32 91 1 0
|
| 225 |
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32 92 1 0
|
| 226 |
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33 93 1 0
|
| 227 |
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33 94 1 0
|
| 228 |
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34 95 1 0
|
| 229 |
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34 96 1 0
|
| 230 |
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34 97 1 0
|
| 231 |
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35 98 1 0
|
| 232 |
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35 99 1 0
|
| 233 |
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35100 1 0
|
| 234 |
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36101 1 0
|
| 235 |
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36102 1 0
|
| 236 |
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36103 1 0
|
| 237 |
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37104 1 0
|
| 238 |
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37105 1 0
|
| 239 |
+
38106 1 0
|
| 240 |
+
39107 1 0
|
| 241 |
+
39108 1 0
|
| 242 |
+
40109 1 0
|
| 243 |
+
40110 1 0
|
| 244 |
+
40111 1 0
|
| 245 |
+
41112 1 0
|
| 246 |
+
41113 1 0
|
| 247 |
+
41114 1 0
|
| 248 |
+
42115 1 0
|
| 249 |
+
42116 1 0
|
| 250 |
+
42117 1 0
|
| 251 |
+
43118 1 0
|
| 252 |
+
43119 1 0
|
| 253 |
+
43120 1 0
|
| 254 |
+
44121 1 0
|
| 255 |
+
44122 1 0
|
| 256 |
+
44123 1 0
|
| 257 |
+
51124 1 0
|
| 258 |
+
55125 1 0
|
| 259 |
+
57126 1 0
|
| 260 |
+
M END
|
| 261 |
+
$$$$
|
7U0U_FK5/7U0U_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,261 @@
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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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|
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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 |
+
7U0U_FK5_B_201
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
126129 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.8455 -1.4278 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
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0.5278 -2.7267 1.1194 C 0 0 2 0 0 0 0 0 0 0 0 0
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| 7 |
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1.7842 -3.3042 1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
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1.6967 -4.8169 1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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| 114 |
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| 130 |
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| 131 |
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| 132 |
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| 133 |
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| 134 |
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| 135 |
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| 136 |
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| 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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|
| 145 |
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|
| 146 |
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17 18 1 0
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| 148 |
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| 150 |
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|
| 151 |
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| 152 |
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| 153 |
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| 154 |
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| 155 |
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| 158 |
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| 159 |
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| 160 |
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| 171 |
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| 174 |
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| 181 |
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| 182 |
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| 183 |
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|
| 184 |
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| 185 |
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| 186 |
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| 187 |
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|
| 188 |
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|
| 189 |
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|
| 190 |
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|
| 191 |
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2 58 1 1
|
| 192 |
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|
| 193 |
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|
| 194 |
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|
| 195 |
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|
| 196 |
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5 63 1 0
|
| 197 |
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5 64 1 0
|
| 198 |
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6 65 1 0
|
| 199 |
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6 66 1 0
|
| 200 |
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10 67 1 1
|
| 201 |
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11 68 1 0
|
| 202 |
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11 69 1 0
|
| 203 |
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12 70 1 6
|
| 204 |
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13 71 1 6
|
| 205 |
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14 72 1 6
|
| 206 |
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15 73 1 0
|
| 207 |
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15 74 1 0
|
| 208 |
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16 75 1 6
|
| 209 |
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17 76 1 0
|
| 210 |
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17 77 1 0
|
| 211 |
+
19 78 1 0
|
| 212 |
+
20 79 1 6
|
| 213 |
+
22 80 1 0
|
| 214 |
+
22 81 1 0
|
| 215 |
+
23 82 1 1
|
| 216 |
+
24 83 1 6
|
| 217 |
+
25 84 1 6
|
| 218 |
+
27 85 1 0
|
| 219 |
+
28 86 1 6
|
| 220 |
+
29 87 1 0
|
| 221 |
+
29 88 1 0
|
| 222 |
+
30 89 1 6
|
| 223 |
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31 90 1 1
|
| 224 |
+
32 91 1 0
|
| 225 |
+
32 92 1 0
|
| 226 |
+
33 93 1 0
|
| 227 |
+
33 94 1 0
|
| 228 |
+
34 95 1 0
|
| 229 |
+
34 96 1 0
|
| 230 |
+
34 97 1 0
|
| 231 |
+
35 98 1 0
|
| 232 |
+
35 99 1 0
|
| 233 |
+
35100 1 0
|
| 234 |
+
36101 1 0
|
| 235 |
+
36102 1 0
|
| 236 |
+
36103 1 0
|
| 237 |
+
37104 1 0
|
| 238 |
+
37105 1 0
|
| 239 |
+
38106 1 0
|
| 240 |
+
39107 1 0
|
| 241 |
+
39108 1 0
|
| 242 |
+
40109 1 0
|
| 243 |
+
40110 1 0
|
| 244 |
+
40111 1 0
|
| 245 |
+
41112 1 0
|
| 246 |
+
41113 1 0
|
| 247 |
+
41114 1 0
|
| 248 |
+
42115 1 0
|
| 249 |
+
42116 1 0
|
| 250 |
+
42117 1 0
|
| 251 |
+
43118 1 0
|
| 252 |
+
43119 1 0
|
| 253 |
+
43120 1 0
|
| 254 |
+
44121 1 0
|
| 255 |
+
44122 1 0
|
| 256 |
+
44123 1 0
|
| 257 |
+
51124 1 0
|
| 258 |
+
55125 1 0
|
| 259 |
+
57126 1 0
|
| 260 |
+
M END
|
| 261 |
+
$$$$
|
7U0U_FK5/7U0U_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,261 @@
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| 242 |
+
40109 1 0
|
| 243 |
+
40110 1 0
|
| 244 |
+
40111 1 0
|
| 245 |
+
41112 1 0
|
| 246 |
+
41113 1 0
|
| 247 |
+
41114 1 0
|
| 248 |
+
42115 1 0
|
| 249 |
+
42116 1 0
|
| 250 |
+
42117 1 0
|
| 251 |
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43118 1 0
|
| 252 |
+
43119 1 0
|
| 253 |
+
43120 1 0
|
| 254 |
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44121 1 0
|
| 255 |
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44122 1 0
|
| 256 |
+
44123 1 0
|
| 257 |
+
51124 1 0
|
| 258 |
+
55125 1 0
|
| 259 |
+
57126 1 0
|
| 260 |
+
M END
|
| 261 |
+
$$$$
|
7U0U_FK5/7U0U_input_conf_8.sdf
ADDED
|
@@ -0,0 +1,261 @@
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| 1 |
+
7U0U_FK5_B_201
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| 2 |
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RDKit 3D
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25 26 1 0
|
| 155 |
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26 27 2 0
|
| 156 |
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28 27 1 0
|
| 157 |
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28 29 1 0
|
| 158 |
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29 30 1 0
|
| 159 |
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30 31 1 0
|
| 160 |
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31 32 1 0
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| 161 |
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28 33 1 0
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| 162 |
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32 33 1 0
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| 163 |
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10 34 1 0
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| 164 |
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16 35 1 0
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| 165 |
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18 36 1 0
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| 166 |
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20 37 1 0
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| 167 |
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37 38 1 0
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| 168 |
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38 39 2 0
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| 169 |
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| 170 |
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| 171 |
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| 172 |
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| 173 |
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| 174 |
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| 175 |
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25 46 1 0
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| 176 |
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| 183 |
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| 189 |
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| 190 |
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| 191 |
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|
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11 68 1 0
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11 69 1 0
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| 203 |
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12 70 1 1
|
| 204 |
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13 71 1 6
|
| 205 |
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14 72 1 6
|
| 206 |
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15 73 1 0
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| 207 |
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15 74 1 0
|
| 208 |
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16 75 1 6
|
| 209 |
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17 76 1 0
|
| 210 |
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17 77 1 0
|
| 211 |
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19 78 1 0
|
| 212 |
+
20 79 1 6
|
| 213 |
+
22 80 1 0
|
| 214 |
+
22 81 1 0
|
| 215 |
+
23 82 1 1
|
| 216 |
+
24 83 1 1
|
| 217 |
+
25 84 1 6
|
| 218 |
+
27 85 1 0
|
| 219 |
+
28 86 1 1
|
| 220 |
+
29 87 1 0
|
| 221 |
+
29 88 1 0
|
| 222 |
+
30 89 1 1
|
| 223 |
+
31 90 1 1
|
| 224 |
+
32 91 1 0
|
| 225 |
+
32 92 1 0
|
| 226 |
+
33 93 1 0
|
| 227 |
+
33 94 1 0
|
| 228 |
+
34 95 1 0
|
| 229 |
+
34 96 1 0
|
| 230 |
+
34 97 1 0
|
| 231 |
+
35 98 1 0
|
| 232 |
+
35 99 1 0
|
| 233 |
+
35100 1 0
|
| 234 |
+
36101 1 0
|
| 235 |
+
36102 1 0
|
| 236 |
+
36103 1 0
|
| 237 |
+
37104 1 0
|
| 238 |
+
37105 1 0
|
| 239 |
+
38106 1 0
|
| 240 |
+
39107 1 0
|
| 241 |
+
39108 1 0
|
| 242 |
+
40109 1 0
|
| 243 |
+
40110 1 0
|
| 244 |
+
40111 1 0
|
| 245 |
+
41112 1 0
|
| 246 |
+
41113 1 0
|
| 247 |
+
41114 1 0
|
| 248 |
+
42115 1 0
|
| 249 |
+
42116 1 0
|
| 250 |
+
42117 1 0
|
| 251 |
+
43118 1 0
|
| 252 |
+
43119 1 0
|
| 253 |
+
43120 1 0
|
| 254 |
+
44121 1 0
|
| 255 |
+
44122 1 0
|
| 256 |
+
44123 1 0
|
| 257 |
+
51124 1 0
|
| 258 |
+
55125 1 0
|
| 259 |
+
57126 1 0
|
| 260 |
+
M END
|
| 261 |
+
$$$$
|
7U0U_FK5/7U0U_input_conf_9.sdf
ADDED
|
@@ -0,0 +1,261 @@
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|
| 1 |
+
7U0U_FK5_B_201
|
| 2 |
+
RDKit 3D
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| 103 |
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-5.9153 1.5880 3.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 104 |
+
-7.0201 2.5231 2.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 105 |
+
-2.9813 3.5192 4.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 106 |
+
-1.9446 4.6677 3.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 107 |
+
-3.7142 4.7642 3.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 108 |
+
-0.8927 6.6492 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 109 |
+
-1.4515 6.1208 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 110 |
+
-3.2231 7.4219 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 111 |
+
-3.7230 4.8398 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 112 |
+
-4.8478 6.2924 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 113 |
+
2.0197 2.2383 4.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 114 |
+
2.5463 0.5606 4.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 115 |
+
1.0169 1.0544 3.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 116 |
+
5.6941 -1.3805 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 117 |
+
5.5977 0.2289 2.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 118 |
+
4.3182 -0.9730 3.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 119 |
+
-5.7798 -1.0865 -3.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 120 |
+
-7.3893 -1.6543 -3.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 121 |
+
-6.3688 -2.6887 -4.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 122 |
+
-5.0351 2.7455 -2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 123 |
+
-6.7862 2.7912 -2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 124 |
+
-6.1425 3.2359 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 125 |
+
7.4996 -4.1807 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 126 |
+
7.9292 -4.7989 -3.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 127 |
+
9.1011 -3.8105 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 128 |
+
-3.6655 -3.1708 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 129 |
+
2.7871 4.1801 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 130 |
+
9.1984 0.5084 -4.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 131 |
+
1 2 1 0
|
| 132 |
+
2 3 1 0
|
| 133 |
+
3 4 1 0
|
| 134 |
+
4 5 1 0
|
| 135 |
+
5 6 1 0
|
| 136 |
+
7 8 1 0
|
| 137 |
+
8 9 1 0
|
| 138 |
+
9 10 1 0
|
| 139 |
+
10 11 1 0
|
| 140 |
+
11 12 1 0
|
| 141 |
+
12 13 1 0
|
| 142 |
+
13 14 1 0
|
| 143 |
+
14 15 1 0
|
| 144 |
+
15 16 1 0
|
| 145 |
+
16 17 1 0
|
| 146 |
+
17 18 1 0
|
| 147 |
+
18 19 2 0
|
| 148 |
+
19 20 1 0
|
| 149 |
+
20 21 1 0
|
| 150 |
+
21 22 1 0
|
| 151 |
+
22 23 1 0
|
| 152 |
+
23 24 1 0
|
| 153 |
+
24 25 1 0
|
| 154 |
+
25 26 1 0
|
| 155 |
+
26 27 2 0
|
| 156 |
+
28 27 1 0
|
| 157 |
+
28 29 1 0
|
| 158 |
+
29 30 1 0
|
| 159 |
+
30 31 1 0
|
| 160 |
+
31 32 1 0
|
| 161 |
+
28 33 1 0
|
| 162 |
+
32 33 1 0
|
| 163 |
+
10 34 1 0
|
| 164 |
+
16 35 1 0
|
| 165 |
+
18 36 1 0
|
| 166 |
+
20 37 1 0
|
| 167 |
+
37 38 1 0
|
| 168 |
+
38 39 2 0
|
| 169 |
+
24 40 1 0
|
| 170 |
+
26 41 1 0
|
| 171 |
+
2 45 1 0
|
| 172 |
+
6 45 1 0
|
| 173 |
+
7 45 1 0
|
| 174 |
+
1 46 1 0
|
| 175 |
+
25 46 1 0
|
| 176 |
+
1 47 2 0
|
| 177 |
+
7 48 2 0
|
| 178 |
+
8 49 2 0
|
| 179 |
+
9 50 1 0
|
| 180 |
+
13 50 1 0
|
| 181 |
+
9 51 1 6
|
| 182 |
+
12 52 1 0
|
| 183 |
+
42 52 1 0
|
| 184 |
+
14 53 1 0
|
| 185 |
+
43 53 1 0
|
| 186 |
+
21 54 2 0
|
| 187 |
+
23 55 1 0
|
| 188 |
+
30 56 1 0
|
| 189 |
+
44 56 1 0
|
| 190 |
+
31 57 1 0
|
| 191 |
+
2 58 1 1
|
| 192 |
+
3 59 1 0
|
| 193 |
+
3 60 1 0
|
| 194 |
+
4 61 1 0
|
| 195 |
+
4 62 1 0
|
| 196 |
+
5 63 1 0
|
| 197 |
+
5 64 1 0
|
| 198 |
+
6 65 1 0
|
| 199 |
+
6 66 1 0
|
| 200 |
+
10 67 1 1
|
| 201 |
+
11 68 1 0
|
| 202 |
+
11 69 1 0
|
| 203 |
+
12 70 1 1
|
| 204 |
+
13 71 1 6
|
| 205 |
+
14 72 1 1
|
| 206 |
+
15 73 1 0
|
| 207 |
+
15 74 1 0
|
| 208 |
+
16 75 1 6
|
| 209 |
+
17 76 1 0
|
| 210 |
+
17 77 1 0
|
| 211 |
+
19 78 1 0
|
| 212 |
+
20 79 1 6
|
| 213 |
+
22 80 1 0
|
| 214 |
+
22 81 1 0
|
| 215 |
+
23 82 1 1
|
| 216 |
+
24 83 1 1
|
| 217 |
+
25 84 1 6
|
| 218 |
+
27 85 1 0
|
| 219 |
+
28 86 1 1
|
| 220 |
+
29 87 1 0
|
| 221 |
+
29 88 1 0
|
| 222 |
+
30 89 1 1
|
| 223 |
+
31 90 1 6
|
| 224 |
+
32 91 1 0
|
| 225 |
+
32 92 1 0
|
| 226 |
+
33 93 1 0
|
| 227 |
+
33 94 1 0
|
| 228 |
+
34 95 1 0
|
| 229 |
+
34 96 1 0
|
| 230 |
+
34 97 1 0
|
| 231 |
+
35 98 1 0
|
| 232 |
+
35 99 1 0
|
| 233 |
+
35100 1 0
|
| 234 |
+
36101 1 0
|
| 235 |
+
36102 1 0
|
| 236 |
+
36103 1 0
|
| 237 |
+
37104 1 0
|
| 238 |
+
37105 1 0
|
| 239 |
+
38106 1 0
|
| 240 |
+
39107 1 0
|
| 241 |
+
39108 1 0
|
| 242 |
+
40109 1 0
|
| 243 |
+
40110 1 0
|
| 244 |
+
40111 1 0
|
| 245 |
+
41112 1 0
|
| 246 |
+
41113 1 0
|
| 247 |
+
41114 1 0
|
| 248 |
+
42115 1 0
|
| 249 |
+
42116 1 0
|
| 250 |
+
42117 1 0
|
| 251 |
+
43118 1 0
|
| 252 |
+
43119 1 0
|
| 253 |
+
43120 1 0
|
| 254 |
+
44121 1 0
|
| 255 |
+
44122 1 0
|
| 256 |
+
44123 1 0
|
| 257 |
+
51124 1 0
|
| 258 |
+
55125 1 0
|
| 259 |
+
57126 1 0
|
| 260 |
+
M END
|
| 261 |
+
$$$$
|
7U3J_L6U/7U3J_L6U_esmfold_fixed_aligned.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
7U3J_L6U/7U3J_L6U_ligand.sdf
ADDED
|
@@ -0,0 +1,84 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7U3J_L6U_A_402
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
38 40 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
15.9870 7.2460 -11.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
16.4330 5.9330 -9.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
16.6990 5.8890 -8.2810 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 8 |
+
18.2400 5.6050 -7.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
18.5690 5.7300 -6.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
18.1390 7.1040 -5.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
18.7570 8.2940 -6.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
18.3860 9.5510 -5.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
17.3710 9.6430 -4.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
16.7450 8.4630 -4.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
17.1170 7.2120 -4.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
14.6780 5.2000 -7.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
13.9350 4.1590 -6.2210 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 18 |
+
11.5450 3.5740 -5.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
10.0560 3.7490 -6.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
9.8010 5.1020 -4.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
9.4350 6.4530 -4.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
10.3260 7.0830 -5.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
9.9990 8.3450 -6.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
8.7530 8.9380 -5.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
9.3310 10.7230 -7.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
7.8610 8.3320 -4.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
8.1990 7.0940 -4.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
6.0470 7.1160 -3.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
14.3000 4.5400 -4.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
15.2870 3.9540 -4.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
15.4710 4.5260 -2.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
14.6660 5.6510 -2.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
16.2620 7.1910 -10.4030 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
15.9090 4.9270 -7.5480 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
12.5330 4.3190 -6.4940 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
9.2470 3.9610 -4.9470 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
16.3440 4.8780 -10.3820 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
14.1520 6.3190 -7.3130 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
11.8930 2.7290 -5.0420 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
8.3790 10.1640 -6.4410 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
7.3190 6.4950 -3.4650 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
13.6670 5.9030 -3.9070 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
2 3 1 0
|
| 44 |
+
3 4 1 6
|
| 45 |
+
4 5 1 0
|
| 46 |
+
5 6 1 0
|
| 47 |
+
6 7 2 0
|
| 48 |
+
7 8 1 0
|
| 49 |
+
8 9 2 0
|
| 50 |
+
9 10 1 0
|
| 51 |
+
6 11 1 0
|
| 52 |
+
10 11 2 0
|
| 53 |
+
12 13 1 0
|
| 54 |
+
14 15 1 0
|
| 55 |
+
16 17 1 0
|
| 56 |
+
17 18 2 0
|
| 57 |
+
18 19 1 0
|
| 58 |
+
19 20 2 0
|
| 59 |
+
20 22 1 0
|
| 60 |
+
22 23 2 0
|
| 61 |
+
17 23 1 0
|
| 62 |
+
13 25 1 0
|
| 63 |
+
25 26 2 0
|
| 64 |
+
26 27 1 0
|
| 65 |
+
27 28 2 0
|
| 66 |
+
1 29 1 0
|
| 67 |
+
2 29 1 0
|
| 68 |
+
3 30 1 0
|
| 69 |
+
12 30 1 0
|
| 70 |
+
13 31 1 1
|
| 71 |
+
14 31 1 0
|
| 72 |
+
15 32 1 0
|
| 73 |
+
16 32 1 0
|
| 74 |
+
2 33 2 0
|
| 75 |
+
12 34 2 0
|
| 76 |
+
14 35 2 0
|
| 77 |
+
21 36 1 0
|
| 78 |
+
20 36 1 0
|
| 79 |
+
23 37 1 0
|
| 80 |
+
24 37 1 0
|
| 81 |
+
25 38 1 0
|
| 82 |
+
28 38 1 0
|
| 83 |
+
M END
|
| 84 |
+
$$$$
|
7U3J_L6U/7U3J_L6U_protein_fixed.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
7U3J_L6U/7U3J_input_conf_0.sdf
ADDED
|
@@ -0,0 +1,152 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7U3J_L6U_A_402
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
72 74 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-5.5385 -4.3825 3.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-4.2169 -3.0203 1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.7799 -1.5863 1.2512 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.9715 -0.8335 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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|
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|
| 94 |
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| 95 |
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|
| 96 |
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|
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| 101 |
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| 102 |
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|
| 103 |
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|
| 104 |
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| 105 |
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|
| 106 |
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|
| 107 |
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|
| 108 |
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|
| 109 |
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|
| 110 |
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|
| 111 |
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|
| 112 |
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|
| 113 |
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23 37 1 0
|
| 114 |
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|
| 115 |
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|
| 116 |
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28 38 1 0
|
| 117 |
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|
| 118 |
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|
| 119 |
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|
| 121 |
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|
| 122 |
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|
| 123 |
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5 45 1 0
|
| 124 |
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|
| 125 |
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7 47 1 0
|
| 126 |
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|
| 127 |
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|
| 128 |
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|
| 129 |
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|
| 130 |
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|
| 131 |
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|
| 132 |
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15 54 1 0
|
| 133 |
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16 55 1 0
|
| 134 |
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|
| 135 |
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18 57 1 0
|
| 136 |
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19 58 1 0
|
| 137 |
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21 59 1 0
|
| 138 |
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21 60 1 0
|
| 139 |
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21 61 1 0
|
| 140 |
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22 62 1 0
|
| 141 |
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24 63 1 0
|
| 142 |
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24 64 1 0
|
| 143 |
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24 65 1 0
|
| 144 |
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|
| 145 |
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|
| 146 |
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28 68 1 0
|
| 147 |
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29 69 1 0
|
| 148 |
+
30 70 1 0
|
| 149 |
+
31 71 1 0
|
| 150 |
+
32 72 1 0
|
| 151 |
+
M END
|
| 152 |
+
$$$$
|
7U3J_L6U/7U3J_input_conf_1.sdf
ADDED
|
@@ -0,0 +1,152 @@
|
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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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|
| 1 |
+
7U3J_L6U_A_402
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
72 74 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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| 111 |
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| 115 |
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| 117 |
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| 118 |
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| 122 |
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| 124 |
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| 125 |
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| 129 |
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|
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| 131 |
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|
| 132 |
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|
| 133 |
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| 134 |
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| 135 |
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|
| 136 |
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|
| 137 |
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| 138 |
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| 139 |
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|
| 140 |
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|
| 150 |
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| 151 |
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M END
|
| 152 |
+
$$$$
|
7U3J_L6U/7U3J_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,152 @@
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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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|
|
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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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|
|
|
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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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|
|
|
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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 |
+
7U3J_L6U_A_402
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
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|
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|
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|
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|
| 105 |
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|
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|
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| 108 |
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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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|
| 131 |
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|
| 132 |
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|
| 133 |
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|
| 134 |
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|
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|
| 136 |
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|
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|
| 138 |
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| 139 |
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|
| 140 |
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|
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|
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|
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|
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|
| 148 |
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|
| 149 |
+
31 71 1 0
|
| 150 |
+
32 72 1 0
|
| 151 |
+
M END
|
| 152 |
+
$$$$
|
7U3J_L6U/7U3J_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,152 @@
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|
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|
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| 1 |
+
7U3J_L6U_A_402
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
72 74 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.3928 -0.1107 3.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 6 |
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| 9 |
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| 10 |
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| 11 |
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| 13 |
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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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| 24 |
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| 38 |
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| 49 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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|
| 93 |
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20 22 1 0
|
| 94 |
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22 23 2 0
|
| 95 |
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17 23 1 0
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| 96 |
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| 97 |
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1 29 1 0
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| 101 |
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2 29 1 0
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| 102 |
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3 30 1 0
|
| 103 |
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12 30 1 0
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| 104 |
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| 105 |
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14 31 1 0
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| 108 |
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2 33 2 0
|
| 109 |
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|
| 110 |
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|
| 111 |
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|
| 112 |
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| 113 |
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| 114 |
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| 115 |
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|
| 116 |
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|
| 117 |
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| 118 |
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| 122 |
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|
| 123 |
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5 45 1 0
|
| 124 |
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5 46 1 0
|
| 125 |
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7 47 1 0
|
| 126 |
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8 48 1 0
|
| 127 |
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|
| 128 |
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|
| 129 |
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11 51 1 0
|
| 130 |
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|
| 131 |
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|
| 132 |
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15 54 1 0
|
| 133 |
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16 55 1 0
|
| 134 |
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|
| 135 |
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|
| 136 |
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|
| 137 |
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|
| 138 |
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|
| 139 |
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21 61 1 0
|
| 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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|
| 145 |
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|
| 146 |
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|
| 147 |
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|
| 148 |
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30 70 1 0
|
| 149 |
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31 71 1 0
|
| 150 |
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32 72 1 0
|
| 151 |
+
M END
|
| 152 |
+
$$$$
|
7U3J_L6U/7U3J_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,152 @@
|
|
|
|
|
|
|
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7U3J_L6U_A_402
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
72 74 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
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| 6 |
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M END
|
| 152 |
+
$$$$
|
7U3J_L6U/7U3J_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,152 @@
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| 1 |
+
7U3J_L6U_A_402
|
| 2 |
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RDKit 3D
|
| 3 |
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| 4 |
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|
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|
| 149 |
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31 71 1 0
|
| 150 |
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32 72 1 0
|
| 151 |
+
M END
|
| 152 |
+
$$$$
|
7U3J_L6U/7U3J_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,152 @@
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| 1 |
+
7U3J_L6U_A_402
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
72 74 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
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| 6 |
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| 8 |
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| 10 |
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| 11 |
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| 14 |
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| 17 |
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| 78 |
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| 80 |
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| 81 |
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| 87 |
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| 89 |
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| 92 |
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| 94 |
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| 95 |
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| 96 |
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| 102 |
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| 103 |
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| 104 |
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| 110 |
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| 111 |
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| 116 |
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| 123 |
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| 124 |
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| 125 |
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| 129 |
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| 132 |
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|
| 133 |
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| 134 |
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| 135 |
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| 136 |
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|
| 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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| 145 |
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| 146 |
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|
| 147 |
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30 70 1 0
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| 149 |
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31 71 1 0
|
| 150 |
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32 72 1 0
|
| 151 |
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M END
|
| 152 |
+
$$$$
|
7U3J_L6U/7U3J_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,152 @@
|
|
|
|
|
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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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|
|
|
|
|
|
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|
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|
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|
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|
| 1 |
+
7U3J_L6U_A_402
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
72 74 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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| 132 |
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|
| 133 |
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|
| 134 |
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| 135 |
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|
| 136 |
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|
| 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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|
| 143 |
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| 146 |
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|
| 148 |
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|
| 149 |
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|
| 150 |
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|
| 151 |
+
M END
|
| 152 |
+
$$$$
|
7U3J_L6U/7U3J_input_conf_8.sdf
ADDED
|
@@ -0,0 +1,152 @@
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| 1 |
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7U3J_L6U_A_402
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|
| 150 |
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32 72 1 0
|
| 151 |
+
M END
|
| 152 |
+
$$$$
|
7U3J_L6U/7U3J_input_conf_9.sdf
ADDED
|
@@ -0,0 +1,152 @@
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|
| 1 |
+
7U3J_L6U_A_402
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
72 74 0 0 0 0 0 0 0 0999 V2000
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| 5 |
+
-5.8833 -2.7492 -3.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 6 |
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-4.5393 -2.3752 -1.7367 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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-5.3137 -0.5405 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 9 |
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-5.1730 0.0140 1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 10 |
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-6.0773 1.2017 1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 11 |
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-5.7208 2.4603 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 12 |
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| 13 |
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| 14 |
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-8.1227 2.1621 2.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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0.9713 0.8718 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 19 |
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1.7602 1.7968 -0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 20 |
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3.9288 0.7698 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 21 |
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| 24 |
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| 27 |
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| 28 |
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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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| 36 |
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3.1387 2.0042 -0.3398 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 37 |
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-3.5789 -2.9712 -2.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 38 |
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| 39 |
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1.1622 0.8301 1.3345 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 40 |
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9.3384 1.6719 1.1249 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 47 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 56 |
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| 77 |
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2 3 1 0
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| 78 |
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3 4 1 0
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| 79 |
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4 5 1 0
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| 80 |
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5 6 1 0
|
| 81 |
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6 7 2 0
|
| 82 |
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7 8 1 0
|
| 83 |
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8 9 2 0
|
| 84 |
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9 10 1 0
|
| 85 |
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6 11 1 0
|
| 86 |
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10 11 2 0
|
| 87 |
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12 13 1 0
|
| 88 |
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14 15 1 0
|
| 89 |
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16 17 1 0
|
| 90 |
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17 18 2 0
|
| 91 |
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18 19 1 0
|
| 92 |
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19 20 2 0
|
| 93 |
+
20 22 1 0
|
| 94 |
+
22 23 2 0
|
| 95 |
+
17 23 1 0
|
| 96 |
+
13 25 1 0
|
| 97 |
+
25 26 2 0
|
| 98 |
+
26 27 1 0
|
| 99 |
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27 28 2 0
|
| 100 |
+
1 29 1 0
|
| 101 |
+
2 29 1 0
|
| 102 |
+
3 30 1 0
|
| 103 |
+
12 30 1 0
|
| 104 |
+
13 31 1 0
|
| 105 |
+
14 31 1 0
|
| 106 |
+
15 32 1 0
|
| 107 |
+
16 32 1 0
|
| 108 |
+
2 33 2 0
|
| 109 |
+
12 34 2 0
|
| 110 |
+
14 35 2 0
|
| 111 |
+
21 36 1 0
|
| 112 |
+
20 36 1 0
|
| 113 |
+
23 37 1 0
|
| 114 |
+
24 37 1 0
|
| 115 |
+
25 38 1 0
|
| 116 |
+
28 38 1 0
|
| 117 |
+
1 39 1 0
|
| 118 |
+
1 40 1 0
|
| 119 |
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1 41 1 0
|
| 120 |
+
3 42 1 1
|
| 121 |
+
4 43 1 0
|
| 122 |
+
4 44 1 0
|
| 123 |
+
5 45 1 0
|
| 124 |
+
5 46 1 0
|
| 125 |
+
7 47 1 0
|
| 126 |
+
8 48 1 0
|
| 127 |
+
9 49 1 0
|
| 128 |
+
10 50 1 0
|
| 129 |
+
11 51 1 0
|
| 130 |
+
13 52 1 1
|
| 131 |
+
15 53 1 0
|
| 132 |
+
15 54 1 0
|
| 133 |
+
16 55 1 0
|
| 134 |
+
16 56 1 0
|
| 135 |
+
18 57 1 0
|
| 136 |
+
19 58 1 0
|
| 137 |
+
21 59 1 0
|
| 138 |
+
21 60 1 0
|
| 139 |
+
21 61 1 0
|
| 140 |
+
22 62 1 0
|
| 141 |
+
24 63 1 0
|
| 142 |
+
24 64 1 0
|
| 143 |
+
24 65 1 0
|
| 144 |
+
26 66 1 0
|
| 145 |
+
27 67 1 0
|
| 146 |
+
28 68 1 0
|
| 147 |
+
29 69 1 0
|
| 148 |
+
30 70 1 0
|
| 149 |
+
31 71 1 0
|
| 150 |
+
32 72 1 0
|
| 151 |
+
M END
|
| 152 |
+
$$$$
|
7UAS_MBU/7UAS_MBU_esmfold_fixed_aligned.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
7UAS_MBU/7UAS_MBU_ligand.sdf
ADDED
|
@@ -0,0 +1,91 @@
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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 |
+
7UAS_MBU_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
40 45 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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0.7540 -33.0160 25.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 9 |
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2.0140 -37.5910 24.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 10 |
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3.2410 -38.4400 24.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
4.3150 -31.0930 31.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
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5.4950 -31.0790 32.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
9.4830 -33.0580 31.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 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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4.4000 -32.5680 26.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 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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| 32 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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5.8440 -31.9630 28.9230 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 39 |
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8.5440 -30.7120 21.6580 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 40 |
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6.5090 -30.6600 22.5910 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 41 |
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1.1780 -35.4120 25.0590 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 42 |
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2.2410 -36.1740 24.7750 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 43 |
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8.2590 -32.5290 31.5620 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 44 |
+
6.0880 -29.8530 28.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
5 6 1 0
|
| 46 |
+
7 8 1 0
|
| 47 |
+
13 14 1 0
|
| 48 |
+
14 15 2 0
|
| 49 |
+
11 16 1 0
|
| 50 |
+
15 16 1 0
|
| 51 |
+
15 17 1 0
|
| 52 |
+
17 18 2 0
|
| 53 |
+
18 19 1 0
|
| 54 |
+
1 19 1 0
|
| 55 |
+
14 20 1 0
|
| 56 |
+
19 20 2 0
|
| 57 |
+
2 21 1 0
|
| 58 |
+
3 22 2 0
|
| 59 |
+
4 23 1 0
|
| 60 |
+
17 24 1 0
|
| 61 |
+
23 24 1 0
|
| 62 |
+
24 25 2 0
|
| 63 |
+
8 26 1 0
|
| 64 |
+
7 26 1 0
|
| 65 |
+
12 26 1 1
|
| 66 |
+
9 27 2 0
|
| 67 |
+
12 28 1 0
|
| 68 |
+
10 28 1 0
|
| 69 |
+
27 29 1 0
|
| 70 |
+
10 29 2 0
|
| 71 |
+
29 30 1 0
|
| 72 |
+
4 31 1 0
|
| 73 |
+
4 32 1 0
|
| 74 |
+
4 33 1 0
|
| 75 |
+
12 34 1 0
|
| 76 |
+
11 34 1 0
|
| 77 |
+
13 34 1 0
|
| 78 |
+
21 35 2 0
|
| 79 |
+
3 35 1 0
|
| 80 |
+
1 36 1 0
|
| 81 |
+
21 36 1 0
|
| 82 |
+
22 36 1 0
|
| 83 |
+
23 37 2 0
|
| 84 |
+
37 38 1 0
|
| 85 |
+
25 38 1 0
|
| 86 |
+
5 38 1 0
|
| 87 |
+
9 39 1 0
|
| 88 |
+
28 39 2 0
|
| 89 |
+
13 40 2 0
|
| 90 |
+
M END
|
| 91 |
+
$$$$
|
7UAS_MBU/7UAS_MBU_protein_fixed.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
7UAS_MBU/7UAS_input_conf_0.sdf
ADDED
|
@@ -0,0 +1,153 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7UAS_MBU_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
71 76 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.3687 -3.1459 -1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.8222 -5.3252 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-5.2638 -4.3684 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.2334 1.0158 1.6149 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.5476 4.9169 -1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.6872 4.9593 -2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
4.9954 -1.4464 3.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.5892 -1.9708 3.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
4.4657 1.7679 -1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
5.7917 0.7394 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.2435 0.8996 1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.5780 0.0150 1.3822 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.6658 -1.0290 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.2287 -0.9220 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.4870 0.2693 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.2330 1.4221 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
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-1.8160 0.3520 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 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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-2.4212 2.6726 -1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
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4.1339 -1.3190 1.8418 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 31 |
+
5.8457 1.8763 -1.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
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4.3996 0.6483 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
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6.5284 1.3659 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
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8.0211 1.4639 -0.5484 C 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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-3.2678 0.5535 2.4572 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
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2.1413 -0.0900 1.0697 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-4.2948 -5.1276 0.4116 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
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-3.3633 -3.7732 -1.0742 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
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-4.0986 3.1541 0.3016 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
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|
| 43 |
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3.7331 1.1942 -0.8070 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
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2.3378 -1.9292 -0.3346 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 45 |
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| 46 |
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| 47 |
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-1.9191 -6.0941 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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-5.6261 4.6238 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 55 |
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-4.8290 5.9813 -2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 56 |
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5.8030 -2.1703 3.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
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5.2142 -0.5612 3.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
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3.4398 -3.0451 3.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
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2.8507 -1.4357 3.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
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3.8929 2.1517 -2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
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6.3034 0.3274 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
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0.7343 0.4159 2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
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1.8166 1.7450 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 64 |
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3.6647 0.7092 2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 65 |
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| 66 |
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0.7398 2.0033 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
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-3.4578 -0.6913 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 68 |
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0.2000 -2.9282 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 69 |
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| 70 |
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| 71 |
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4.3494 -1.9816 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
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6.3699 2.3513 -2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
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8.3037 1.9274 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
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8.4393 2.0783 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
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8.4729 0.4687 -0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
5 6 1 0
|
| 77 |
+
7 8 1 0
|
| 78 |
+
13 14 1 0
|
| 79 |
+
14 15 2 0
|
| 80 |
+
11 16 1 0
|
| 81 |
+
15 16 1 0
|
| 82 |
+
15 17 1 0
|
| 83 |
+
17 18 2 0
|
| 84 |
+
18 19 1 0
|
| 85 |
+
1 19 1 0
|
| 86 |
+
14 20 1 0
|
| 87 |
+
19 20 2 0
|
| 88 |
+
2 21 1 0
|
| 89 |
+
3 22 2 0
|
| 90 |
+
4 23 1 0
|
| 91 |
+
17 24 1 0
|
| 92 |
+
23 24 1 0
|
| 93 |
+
24 25 2 0
|
| 94 |
+
8 26 1 0
|
| 95 |
+
7 26 1 0
|
| 96 |
+
12 26 1 0
|
| 97 |
+
9 27 2 0
|
| 98 |
+
12 28 1 0
|
| 99 |
+
10 28 1 0
|
| 100 |
+
27 29 1 0
|
| 101 |
+
10 29 2 0
|
| 102 |
+
29 30 1 0
|
| 103 |
+
4 31 1 6
|
| 104 |
+
4 32 1 0
|
| 105 |
+
4 33 1 0
|
| 106 |
+
12 34 1 0
|
| 107 |
+
11 34 1 0
|
| 108 |
+
13 34 1 0
|
| 109 |
+
21 35 2 0
|
| 110 |
+
3 35 1 0
|
| 111 |
+
1 36 1 0
|
| 112 |
+
21 36 1 0
|
| 113 |
+
22 36 1 0
|
| 114 |
+
23 37 2 0
|
| 115 |
+
37 38 1 0
|
| 116 |
+
25 38 1 0
|
| 117 |
+
5 38 1 0
|
| 118 |
+
9 39 1 0
|
| 119 |
+
28 39 2 0
|
| 120 |
+
13 40 2 0
|
| 121 |
+
1 41 1 0
|
| 122 |
+
1 42 1 0
|
| 123 |
+
2 43 1 0
|
| 124 |
+
2 44 1 0
|
| 125 |
+
2 45 1 0
|
| 126 |
+
3 46 1 0
|
| 127 |
+
5 47 1 0
|
| 128 |
+
5 48 1 0
|
| 129 |
+
6 49 1 0
|
| 130 |
+
6 50 1 0
|
| 131 |
+
6 51 1 0
|
| 132 |
+
7 52 1 0
|
| 133 |
+
7 53 1 0
|
| 134 |
+
8 54 1 0
|
| 135 |
+
8 55 1 0
|
| 136 |
+
9 56 1 0
|
| 137 |
+
10 57 1 0
|
| 138 |
+
11 58 1 0
|
| 139 |
+
11 59 1 0
|
| 140 |
+
12 60 1 1
|
| 141 |
+
16 61 1 0
|
| 142 |
+
16 62 1 0
|
| 143 |
+
18 63 1 0
|
| 144 |
+
20 64 1 0
|
| 145 |
+
22 65 1 0
|
| 146 |
+
25 66 1 0
|
| 147 |
+
26 67 1 1
|
| 148 |
+
27 68 1 0
|
| 149 |
+
30 69 1 0
|
| 150 |
+
30 70 1 0
|
| 151 |
+
30 71 1 0
|
| 152 |
+
M END
|
| 153 |
+
$$$$
|
7UAS_MBU/7UAS_input_conf_1.sdf
ADDED
|
@@ -0,0 +1,153 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7UAS_MBU_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
71 76 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.4207 -3.1711 -1.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.8305 -4.9908 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.3991 -5.0090 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.2045 2.9556 -1.6950 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 9 |
+
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|
| 10 |
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|
| 11 |
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5.4608 2.4347 -1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
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4.1004 2.8815 -1.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
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4.7490 0.0430 3.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
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4.5860 -1.3656 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
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1.4907 1.3491 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
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3.7288 0.6937 -0.3074 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
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1.6694 -0.4128 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
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0.1857 -0.5554 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 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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|
| 30 |
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4.2446 2.1163 -0.4169 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 31 |
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5.1030 -1.2961 3.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
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|
| 33 |
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5.0281 -2.0201 2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
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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 |
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4.3203 0.6961 2.1119 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 44 |
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| 45 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 55 |
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| 56 |
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5.9427 1.6343 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 57 |
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| 58 |
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| 59 |
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3.6619 2.3792 -2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 60 |
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| 62 |
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1.9909 2.2765 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 63 |
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1.4444 0.6909 1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 64 |
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| 65 |
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| 75 |
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4.4977 -4.0652 2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
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5 6 1 0
|
| 77 |
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7 8 1 0
|
| 78 |
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13 14 1 0
|
| 79 |
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14 15 2 0
|
| 80 |
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11 16 1 0
|
| 81 |
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15 16 1 0
|
| 82 |
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15 17 1 0
|
| 83 |
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17 18 2 0
|
| 84 |
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18 19 1 0
|
| 85 |
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1 19 1 0
|
| 86 |
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14 20 1 0
|
| 87 |
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19 20 2 0
|
| 88 |
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2 21 1 0
|
| 89 |
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3 22 2 0
|
| 90 |
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4 23 1 0
|
| 91 |
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17 24 1 0
|
| 92 |
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23 24 1 0
|
| 93 |
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24 25 2 0
|
| 94 |
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8 26 1 0
|
| 95 |
+
7 26 1 0
|
| 96 |
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12 26 1 0
|
| 97 |
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9 27 2 0
|
| 98 |
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12 28 1 0
|
| 99 |
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10 28 1 0
|
| 100 |
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27 29 1 0
|
| 101 |
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10 29 2 0
|
| 102 |
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29 30 1 0
|
| 103 |
+
4 31 1 6
|
| 104 |
+
4 32 1 0
|
| 105 |
+
4 33 1 0
|
| 106 |
+
12 34 1 0
|
| 107 |
+
11 34 1 0
|
| 108 |
+
13 34 1 0
|
| 109 |
+
21 35 2 0
|
| 110 |
+
3 35 1 0
|
| 111 |
+
1 36 1 0
|
| 112 |
+
21 36 1 0
|
| 113 |
+
22 36 1 0
|
| 114 |
+
23 37 2 0
|
| 115 |
+
37 38 1 0
|
| 116 |
+
25 38 1 0
|
| 117 |
+
5 38 1 0
|
| 118 |
+
9 39 1 0
|
| 119 |
+
28 39 2 0
|
| 120 |
+
13 40 2 0
|
| 121 |
+
1 41 1 0
|
| 122 |
+
1 42 1 0
|
| 123 |
+
2 43 1 0
|
| 124 |
+
2 44 1 0
|
| 125 |
+
2 45 1 0
|
| 126 |
+
3 46 1 0
|
| 127 |
+
5 47 1 0
|
| 128 |
+
5 48 1 0
|
| 129 |
+
6 49 1 0
|
| 130 |
+
6 50 1 0
|
| 131 |
+
6 51 1 0
|
| 132 |
+
7 52 1 0
|
| 133 |
+
7 53 1 0
|
| 134 |
+
8 54 1 0
|
| 135 |
+
8 55 1 0
|
| 136 |
+
9 56 1 0
|
| 137 |
+
10 57 1 0
|
| 138 |
+
11 58 1 0
|
| 139 |
+
11 59 1 0
|
| 140 |
+
12 60 1 6
|
| 141 |
+
16 61 1 0
|
| 142 |
+
16 62 1 0
|
| 143 |
+
18 63 1 0
|
| 144 |
+
20 64 1 0
|
| 145 |
+
22 65 1 0
|
| 146 |
+
25 66 1 0
|
| 147 |
+
26 67 1 6
|
| 148 |
+
27 68 1 0
|
| 149 |
+
30 69 1 0
|
| 150 |
+
30 70 1 0
|
| 151 |
+
30 71 1 0
|
| 152 |
+
M END
|
| 153 |
+
$$$$
|
7UAS_MBU/7UAS_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,153 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7UAS_MBU_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
71 76 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.2772 -3.3114 -1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.7768 -5.1546 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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4.7170 -1.9996 2.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
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5.2897 -0.9533 3.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
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4.7440 0.0160 -1.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
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5.4415 1.2936 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
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1.3814 1.4754 0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
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3.4392 0.2841 1.7448 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
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1.4304 -0.9743 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
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0.0631 -0.9053 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 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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| 30 |
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3.8696 -0.8125 2.7008 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 31 |
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5.8763 0.8113 -1.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 32 |
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4.3161 0.4657 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 33 |
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6.2285 1.4823 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
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7.4594 2.3345 -0.5261 C 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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|
| 38 |
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1.9931 0.2255 1.4311 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
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-4.2648 -5.2226 0.9029 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 40 |
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|
| 41 |
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| 42 |
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| 43 |
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3.9570 -0.1574 -0.6542 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 44 |
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1.9529 -2.0802 1.0811 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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6.0761 -0.3231 2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 60 |
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4.4297 -0.5230 -2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 61 |
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5.7015 1.7909 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 62 |
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1.6492 1.6353 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 63 |
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1.7920 2.3030 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 64 |
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3.5436 1.2059 2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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0.1827 -2.9416 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 69 |
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| 70 |
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| 71 |
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3.0918 -0.9946 3.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 72 |
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6.4693 0.8998 -2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
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7.6521 2.8028 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 74 |
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8.3250 1.7254 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
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7.3460 3.1415 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 76 |
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5 6 1 0
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| 77 |
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7 8 1 0
|
| 78 |
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13 14 1 0
|
| 79 |
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14 15 2 0
|
| 80 |
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11 16 1 0
|
| 81 |
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15 16 1 0
|
| 82 |
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|
| 83 |
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17 18 2 0
|
| 84 |
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18 19 1 0
|
| 85 |
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|
| 86 |
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14 20 1 0
|
| 87 |
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|
| 88 |
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2 21 1 0
|
| 89 |
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3 22 2 0
|
| 90 |
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4 23 1 0
|
| 91 |
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17 24 1 0
|
| 92 |
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23 24 1 0
|
| 93 |
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24 25 2 0
|
| 94 |
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8 26 1 0
|
| 95 |
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7 26 1 0
|
| 96 |
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12 26 1 0
|
| 97 |
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9 27 2 0
|
| 98 |
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12 28 1 0
|
| 99 |
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10 28 1 0
|
| 100 |
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27 29 1 0
|
| 101 |
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10 29 2 0
|
| 102 |
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29 30 1 0
|
| 103 |
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4 31 1 6
|
| 104 |
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4 32 1 0
|
| 105 |
+
4 33 1 0
|
| 106 |
+
12 34 1 0
|
| 107 |
+
11 34 1 0
|
| 108 |
+
13 34 1 0
|
| 109 |
+
21 35 2 0
|
| 110 |
+
3 35 1 0
|
| 111 |
+
1 36 1 0
|
| 112 |
+
21 36 1 0
|
| 113 |
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22 36 1 0
|
| 114 |
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23 37 2 0
|
| 115 |
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37 38 1 0
|
| 116 |
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25 38 1 0
|
| 117 |
+
5 38 1 0
|
| 118 |
+
9 39 1 0
|
| 119 |
+
28 39 2 0
|
| 120 |
+
13 40 2 0
|
| 121 |
+
1 41 1 0
|
| 122 |
+
1 42 1 0
|
| 123 |
+
2 43 1 0
|
| 124 |
+
2 44 1 0
|
| 125 |
+
2 45 1 0
|
| 126 |
+
3 46 1 0
|
| 127 |
+
5 47 1 0
|
| 128 |
+
5 48 1 0
|
| 129 |
+
6 49 1 0
|
| 130 |
+
6 50 1 0
|
| 131 |
+
6 51 1 0
|
| 132 |
+
7 52 1 0
|
| 133 |
+
7 53 1 0
|
| 134 |
+
8 54 1 0
|
| 135 |
+
8 55 1 0
|
| 136 |
+
9 56 1 0
|
| 137 |
+
10 57 1 0
|
| 138 |
+
11 58 1 0
|
| 139 |
+
11 59 1 0
|
| 140 |
+
12 60 1 1
|
| 141 |
+
16 61 1 0
|
| 142 |
+
16 62 1 0
|
| 143 |
+
18 63 1 0
|
| 144 |
+
20 64 1 0
|
| 145 |
+
22 65 1 0
|
| 146 |
+
25 66 1 0
|
| 147 |
+
26 67 1 6
|
| 148 |
+
27 68 1 0
|
| 149 |
+
30 69 1 0
|
| 150 |
+
30 70 1 0
|
| 151 |
+
30 71 1 0
|
| 152 |
+
M END
|
| 153 |
+
$$$$
|
7UAS_MBU/7UAS_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,153 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7UAS_MBU_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
71 76 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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|
| 9 |
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|
| 10 |
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|
| 11 |
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5.3483 1.3618 2.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
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3.9938 1.6853 3.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
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5.2447 0.3612 -2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
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4.6490 -1.1253 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
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1.3667 2.0673 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
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3.5998 0.9635 0.9750 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
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1.4853 -0.3517 1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
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-0.0075 -0.3607 1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
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|
| 20 |
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0.0754 1.8434 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
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-2.1176 0.6464 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
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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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|
| 30 |
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4.1236 0.6595 2.3633 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 31 |
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5.5856 -0.9792 -2.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 32 |
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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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-1.8317 0.7865 -2.8165 F 0 0 0 0 0 0 0 0 0 0 0 0
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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 |
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4.6293 0.9790 -1.2497 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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5.8358 2.1049 2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 58 |
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3.5662 2.6539 3.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 59 |
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3.7576 1.3264 4.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
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5.4598 0.9941 -3.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 61 |
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4.3947 -1.7060 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 62 |
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1.9674 2.8077 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
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1.1570 2.4608 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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|
| 75 |
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5.1688 -3.7014 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
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5 6 1 0
|
| 77 |
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7 8 1 0
|
| 78 |
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13 14 1 0
|
| 79 |
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14 15 2 0
|
| 80 |
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11 16 1 0
|
| 81 |
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15 16 1 0
|
| 82 |
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15 17 1 0
|
| 83 |
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17 18 2 0
|
| 84 |
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18 19 1 0
|
| 85 |
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1 19 1 0
|
| 86 |
+
14 20 1 0
|
| 87 |
+
19 20 2 0
|
| 88 |
+
2 21 1 0
|
| 89 |
+
3 22 2 0
|
| 90 |
+
4 23 1 0
|
| 91 |
+
17 24 1 0
|
| 92 |
+
23 24 1 0
|
| 93 |
+
24 25 2 0
|
| 94 |
+
8 26 1 0
|
| 95 |
+
7 26 1 0
|
| 96 |
+
12 26 1 0
|
| 97 |
+
9 27 2 0
|
| 98 |
+
12 28 1 0
|
| 99 |
+
10 28 1 0
|
| 100 |
+
27 29 1 0
|
| 101 |
+
10 29 2 0
|
| 102 |
+
29 30 1 0
|
| 103 |
+
4 31 1 6
|
| 104 |
+
4 32 1 0
|
| 105 |
+
4 33 1 0
|
| 106 |
+
12 34 1 0
|
| 107 |
+
11 34 1 0
|
| 108 |
+
13 34 1 0
|
| 109 |
+
21 35 2 0
|
| 110 |
+
3 35 1 0
|
| 111 |
+
1 36 1 0
|
| 112 |
+
21 36 1 0
|
| 113 |
+
22 36 1 0
|
| 114 |
+
23 37 2 0
|
| 115 |
+
37 38 1 0
|
| 116 |
+
25 38 1 0
|
| 117 |
+
5 38 1 0
|
| 118 |
+
9 39 1 0
|
| 119 |
+
28 39 2 0
|
| 120 |
+
13 40 2 0
|
| 121 |
+
1 41 1 0
|
| 122 |
+
1 42 1 0
|
| 123 |
+
2 43 1 0
|
| 124 |
+
2 44 1 0
|
| 125 |
+
2 45 1 0
|
| 126 |
+
3 46 1 0
|
| 127 |
+
5 47 1 0
|
| 128 |
+
5 48 1 0
|
| 129 |
+
6 49 1 0
|
| 130 |
+
6 50 1 0
|
| 131 |
+
6 51 1 0
|
| 132 |
+
7 52 1 0
|
| 133 |
+
7 53 1 0
|
| 134 |
+
8 54 1 0
|
| 135 |
+
8 55 1 0
|
| 136 |
+
9 56 1 0
|
| 137 |
+
10 57 1 0
|
| 138 |
+
11 58 1 0
|
| 139 |
+
11 59 1 0
|
| 140 |
+
12 60 1 6
|
| 141 |
+
16 61 1 0
|
| 142 |
+
16 62 1 0
|
| 143 |
+
18 63 1 0
|
| 144 |
+
20 64 1 0
|
| 145 |
+
22 65 1 0
|
| 146 |
+
25 66 1 0
|
| 147 |
+
26 67 1 6
|
| 148 |
+
27 68 1 0
|
| 149 |
+
30 69 1 0
|
| 150 |
+
30 70 1 0
|
| 151 |
+
30 71 1 0
|
| 152 |
+
M END
|
| 153 |
+
$$$$
|
7UAS_MBU/7UAS_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,153 @@
|
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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 |
+
7UAS_MBU_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
71 76 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.9276 -3.7747 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-5.5408 -3.2591 -1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
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-2.9784 -5.0581 -3.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
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-2.9431 1.4500 2.7721 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-4.5928 4.0764 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.6941 5.2916 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
4.5854 1.8653 -1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
5.6249 0.7777 -1.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
4.2220 2.0847 2.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
5.1771 -0.2990 1.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.4246 1.0325 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.6251 -0.1844 -0.5120 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.4738 -1.3748 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-0.0161 -1.3021 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 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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| 30 |
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4.1644 0.4221 -1.7943 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 31 |
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5.2018 1.4479 3.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
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|
| 33 |
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5.7038 0.2336 2.6644 C 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 |
+
-1.6078 1.4008 3.0328 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
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2.1528 -0.1898 -0.5152 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
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|
| 40 |
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|
| 41 |
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| 42 |
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|
| 43 |
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3.7131 1.5995 1.2333 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 62 |
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| 63 |
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| 74 |
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|
| 75 |
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7.3829 0.1691 4.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
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5 6 1 0
|
| 77 |
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7 8 1 0
|
| 78 |
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13 14 1 0
|
| 79 |
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14 15 2 0
|
| 80 |
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11 16 1 0
|
| 81 |
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15 16 1 0
|
| 82 |
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|
| 83 |
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|
| 84 |
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|
| 85 |
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|
| 86 |
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|
| 87 |
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|
| 88 |
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|
| 89 |
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|
| 90 |
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|
| 91 |
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|
| 92 |
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|
| 93 |
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|
| 94 |
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|
| 95 |
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|
| 96 |
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|
| 97 |
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|
| 98 |
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|
| 99 |
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|
| 100 |
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|
| 101 |
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10 29 2 0
|
| 102 |
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29 30 1 0
|
| 103 |
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4 31 1 6
|
| 104 |
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4 32 1 0
|
| 105 |
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4 33 1 0
|
| 106 |
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12 34 1 0
|
| 107 |
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|
| 108 |
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|
| 109 |
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21 35 2 0
|
| 110 |
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|
| 111 |
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|
| 112 |
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|
| 113 |
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|
| 114 |
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|
| 115 |
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|
| 116 |
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|
| 117 |
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|
| 118 |
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|
| 119 |
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28 39 2 0
|
| 120 |
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|
| 121 |
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|
| 122 |
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|
| 123 |
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|
| 124 |
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|
| 125 |
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2 45 1 0
|
| 126 |
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|
| 127 |
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|
| 128 |
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|
| 129 |
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|
| 130 |
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|
| 131 |
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|
| 132 |
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|
| 133 |
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|
| 134 |
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|
| 135 |
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|
| 136 |
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|
| 137 |
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|
| 138 |
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|
| 139 |
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11 59 1 0
|
| 140 |
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12 60 1 6
|
| 141 |
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|
| 142 |
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|
| 143 |
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|
| 144 |
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|
| 145 |
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|
| 146 |
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|
| 147 |
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|
| 148 |
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|
| 149 |
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30 69 1 0
|
| 150 |
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30 70 1 0
|
| 151 |
+
30 71 1 0
|
| 152 |
+
M END
|
| 153 |
+
$$$$
|
7UAS_MBU/7UAS_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,153 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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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|
|
|
|
|
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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 |
+
7UAS_MBU_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
71 76 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
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|
| 6 |
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| 15 |
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| 37 |
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| 38 |
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| 141 |
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M END
|
| 153 |
+
$$$$
|
7UAS_MBU/7UAS_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,153 @@
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| 1 |
+
7UAS_MBU_B_401
|
| 2 |
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RDKit 3D
|
| 3 |
+
|
| 4 |
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71 76 0 0 0 0 0 0 0 0999 V2000
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|
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|
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|
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|
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|
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|
| 106 |
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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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|
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|
| 137 |
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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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|
| 149 |
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30 69 1 0
|
| 150 |
+
30 70 1 0
|
| 151 |
+
30 71 1 0
|
| 152 |
+
M END
|
| 153 |
+
$$$$
|
7UAS_MBU/7UAS_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,153 @@
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|
| 1 |
+
7UAS_MBU_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
71 76 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.8641 -2.9686 -2.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-4.9301 -3.4382 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.5152 -6.0590 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.3717 0.7532 2.1692 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-4.4049 4.7271 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.4933 5.8529 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
4.8147 2.5943 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
5.8336 1.5335 -1.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.8850 1.2112 2.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
4.9539 -0.7087 1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.5198 1.5509 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.6662 0.2061 -0.6490 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.5059 -0.8937 -1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 18 |
+
0.0185 -0.7872 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
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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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| 30 |
+
4.3584 1.2215 -1.5395 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.7635 0.3009 3.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
4.0625 0.2470 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.3245 -0.6760 2.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.2513 -1.7094 3.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.0290 -0.4061 1.8870 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-2.0958 0.4063 2.4935 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-3.9348 1.2520 3.3022 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
2.2056 0.2670 -0.8262 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-3.6108 -5.5432 -0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.9149 -4.1178 -1.5575 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 41 |
+
-4.0525 2.8943 1.0435 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 42 |
+
-3.8576 3.4204 -0.1794 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 43 |
+
3.5299 1.2125 1.6323 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
2.0430 -1.9794 -1.3278 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 45 |
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-3.8919 -2.6834 -2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 46 |
+
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| 47 |
+
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
+
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| 56 |
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| 57 |
+
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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|
| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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6.8543 -1.2900 4.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
5.6772 -2.5569 3.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
5 6 1 0
|
| 77 |
+
7 8 1 0
|
| 78 |
+
13 14 1 0
|
| 79 |
+
14 15 2 0
|
| 80 |
+
11 16 1 0
|
| 81 |
+
15 16 1 0
|
| 82 |
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15 17 1 0
|
| 83 |
+
17 18 2 0
|
| 84 |
+
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|
| 85 |
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|
| 86 |
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|
| 87 |
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|
| 88 |
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| 89 |
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|
| 90 |
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|
| 91 |
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| 92 |
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23 24 1 0
|
| 93 |
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|
| 94 |
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|
| 95 |
+
7 26 1 0
|
| 96 |
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12 26 1 0
|
| 97 |
+
9 27 2 0
|
| 98 |
+
12 28 1 0
|
| 99 |
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10 28 1 0
|
| 100 |
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27 29 1 0
|
| 101 |
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|
| 102 |
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29 30 1 0
|
| 103 |
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4 31 1 1
|
| 104 |
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4 32 1 0
|
| 105 |
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4 33 1 0
|
| 106 |
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12 34 1 0
|
| 107 |
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|
| 108 |
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|
| 109 |
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|
| 110 |
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3 35 1 0
|
| 111 |
+
1 36 1 0
|
| 112 |
+
21 36 1 0
|
| 113 |
+
22 36 1 0
|
| 114 |
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23 37 2 0
|
| 115 |
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37 38 1 0
|
| 116 |
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25 38 1 0
|
| 117 |
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5 38 1 0
|
| 118 |
+
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|
| 119 |
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28 39 2 0
|
| 120 |
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|
| 121 |
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|
| 122 |
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|
| 123 |
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|
| 124 |
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2 44 1 0
|
| 125 |
+
2 45 1 0
|
| 126 |
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3 46 1 0
|
| 127 |
+
5 47 1 0
|
| 128 |
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|
| 129 |
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|
| 130 |
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|
| 131 |
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|
| 132 |
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|
| 133 |
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|
| 134 |
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|
| 135 |
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|
| 136 |
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|
| 137 |
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|
| 138 |
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|
| 139 |
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11 59 1 0
|
| 140 |
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12 60 1 6
|
| 141 |
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16 61 1 0
|
| 142 |
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16 62 1 0
|
| 143 |
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18 63 1 0
|
| 144 |
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|
| 145 |
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|
| 146 |
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|
| 147 |
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26 67 1 1
|
| 148 |
+
27 68 1 0
|
| 149 |
+
30 69 1 0
|
| 150 |
+
30 70 1 0
|
| 151 |
+
30 71 1 0
|
| 152 |
+
M END
|
| 153 |
+
$$$$
|