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pymol-open-source/testing/data/ligs3d.sdf
Thomas Holder f6825ac2eb remove data submodule, clean up some files
2013-03-29 12:24:47 +01:00

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MFCD02681585
ChemPy 3D 0
36 39 0 0 1 0 0 0 0 0999 V2000
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M END
> <HBA>
[1, 25, 26, 34]
> <HBD>
[20]
> <ACD_NUMBER>
MFCD02681585
> <SCORE>
-222.044
> <MOLID>
MFCD02681585
$$$$
MFCD01567969
ChemPy 3D 0
33 37 0 0 1 0 0 0 0 0999 V2000
52.6172 31.3834 20.6119 O 0 0 0 0 0 0 0 0 0 0 0 0
53.2177 30.5634 21.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 1 16 1
M END
> <HBA>
[1, 21]
> <HBD>
[]
> <ACD_NUMBER>
MFCD01567969
> <SCORE>
-219.984
> <MOLID>
MFCD01567969
$$$$
MFCD00023789
ChemPy 3D 0
33 36 0 0 1 0 0 0 0 0999 V2000
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64.9977 31.9719 21.9672 N 0 0 0 0 0 0 0 0 0 0 0 0
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66.9990 31.2726 25.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
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52.3814 29.2560 24.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
54.8880 31.7272 20.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
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27 28 1 0 0 0 0
28 29 1 0 0 0 0
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30 31 1 0 0 0 0
32 33 4 0 0 0 0
M END
> <HBA>
[1, 24]
> <HBD>
[10, 22]
> <ACD_NUMBER>
MFCD00023789
> <SCORE>
-219.911
> <MOLID>
MFCD00023789
$$$$
MFCD02579443
ChemPy 3D 0
34 38 0 0 1 0 0 0 0 0999 V2000
52.4657 32.4151 20.1357 O 0 0 0 0 0 0 0 0 0 0 0 0
53.4926 32.8055 19.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
54.6462 32.0368 19.5044 N 0 0 0 0 0 0 0 0 0 0 0 0
54.9775 30.8446 20.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
54.3475 30.5063 21.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
54.7240 29.3157 22.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
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59.5816 32.0927 17.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
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62.3919 32.8300 19.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
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48.1047 35.6527 17.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
47.0424 34.6102 17.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
45.9040 35.2122 16.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
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28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 33 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
33 34 1 0 0 0 0
M CHG 1 29 1
M END
> <HBA>
[1, 11]
> <HBD>
[3]
> <ACD_NUMBER>
MFCD02579443
> <SCORE>
-219.769
> <MOLID>
MFCD02579443
$$$$
MFCD02579410
ChemPy 3D 0
32 35 0 0 1 0 0 0 0 0999 V2000
57.7708 34.3196 18.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
58.0552 33.0918 18.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
57.1084 32.1766 18.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
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52.8249 29.0830 24.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
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65.2379 32.2384 19.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
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59.2742 31.2006 17.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
58.0806 30.3724 16.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
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28 29 1 0 0 0 0
30 31 1 0 0 0 0
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31 32 1 0 0 0 0
M CHG 1 24 1
M END
> <HBA>
[1, 11]
> <HBD>
[9]
> <ACD_NUMBER>
MFCD02579410
> <SCORE>
-214.809
> <MOLID>
MFCD02579410
$$$$
MFCD02579135
ChemPy 3D 0
34 36 0 0 1 0 0 0 0 0999 V2000
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53.3893 28.6817 24.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
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31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
M CHG 1 13 1
M END
> <HBA>
[1, 20, 22, 27, 32]
> <HBD>
[10, 20]
> <ACD_NUMBER>
MFCD02579135
> <SCORE>
-213.630
> <MOLID>
MFCD02579135
$$$$
MFCD02681468
ChemPy 3D 0
34 38 0 0 1 0 0 0 0 0999 V2000
51.9807 31.4369 21.8034 O 0 0 0 0 0 0 0 0 0 0 0 0
52.7630 30.5503 22.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
53.9436 30.2925 21.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
54.2618 31.5102 20.2651 N 0 3 0 0 0 0 0 0 0 0 0 0
55.0469 31.1629 19.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
55.3212 32.3622 18.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
55.9338 33.4583 18.9366 N 0 0 0 0 0 0 0 0 0 0 0 0
55.1882 33.8114 20.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
54.9573 32.6255 21.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
57.0938 34.1675 18.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
57.6584 34.9062 19.3517 O 0 0 0 0 0 0 0 0 0 0 0 0
57.6893 33.8998 17.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
58.8206 34.8715 16.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
59.3331 34.6938 15.5968 O 0 0 0 0 0 0 0 0 0 0 0 0
59.5323 33.3661 15.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
60.2983 33.0540 14.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
60.5963 31.7369 13.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
60.1144 30.7145 14.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
59.3120 30.9822 15.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
59.0205 32.3100 16.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
58.2197 32.5576 17.2226 O 0 0 0 0 0 0 0 0 0 0 0 0
52.6862 29.7742 23.2699 N 0 0 0 0 0 0 0 0 0 0 0 0
51.6526 30.1799 24.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
50.2364 29.9692 23.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
49.1641 30.2745 24.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
49.3598 31.6741 25.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
50.7401 31.8891 25.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
51.8263 31.6036 24.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
53.5320 28.6536 23.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
53.7309 27.6590 22.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
54.5187 26.5723 22.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
55.1909 26.4062 23.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
55.0093 27.3667 24.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
54.2021 28.4630 24.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 22 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 4 0 0 0 0
15 20 4 0 0 0 0
16 17 4 0 0 0 0
17 18 4 0 0 0 0
18 19 4 0 0 0 0
19 20 4 0 0 0 0
20 21 1 0 0 0 0
22 23 1 0 0 0 0
22 29 1 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
29 30 4 0 0 0 0
29 34 4 0 0 0 0
30 31 4 0 0 0 0
31 32 4 0 0 0 0
32 33 4 0 0 0 0
33 34 4 0 0 0 0
M CHG 1 4 1
M END
> <HBA>
[1, 11, 14, 21]
> <HBD>
[]
> <ACD_NUMBER>
MFCD02681468
> <SCORE>
-213.462
> <MOLID>
MFCD02681468
$$$$
MFCD00141070
ChemPy 3D 0
36 39 0 0 1 0 0 0 0 0999 V2000
51.4849 32.1904 22.8311 O 0 0 0 0 0 0 0 0 0 0 0 0
52.4119 31.4512 22.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
52.8058 30.3124 23.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
53.7269 29.3533 23.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
54.0944 28.2939 23.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
55.1087 27.2934 23.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
56.0188 27.8838 22.3819 F 0 0 0 0 0 0 0 0 0 0 0 0
55.8471 26.7326 24.2123 F 0 0 0 0 0 0 0 0 0 0 0 0
54.5508 26.2833 22.5188 F 0 0 0 0 0 0 0 0 0 0 0 0
53.6169 28.1888 25.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
52.7348 29.1129 25.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
52.3216 30.2005 24.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
53.2461 31.5204 21.4798 O 0 0 0 0 0 0 0 0 0 0 0 0
52.8729 32.5723 20.6511 N 0 0 0 0 0 0 0 0 0 0 0 0
53.6642 32.7367 19.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
53.3269 33.8041 18.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
51.8071 34.0124 18.4955 N 0 3 0 0 0 0 0 0 0 0 0 0
51.3852 34.1064 17.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
49.8696 34.1642 16.9281 C 0 0 0 0 0 0 0 0 0 0 0 0
49.2955 35.2444 17.8005 N 0 0 0 0 0 0 0 0 0 0 0 0
49.7635 35.2630 19.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
51.2899 35.2057 19.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
48.0118 35.7850 17.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
46.9938 35.0497 16.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
45.7526 35.5572 16.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
45.4570 36.8695 16.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
46.4490 37.6667 17.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
47.6827 37.1150 17.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
44.1408 37.2939 16.6255 O 0 0 0 0 0 0 0 0 0 0 0 0
43.8528 38.6561 16.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
54.9303 31.9406 19.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
54.9118 30.5586 19.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
56.0864 29.8582 19.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
57.2877 30.5556 19.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
57.2924 31.9349 18.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
56.1050 32.6529 19.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 13 1 0 0 0 0
3 4 4 0 0 0 0
3 12 4 0 0 0 0
4 5 4 0 0 0 0
5 6 1 0 0 0 0
5 10 4 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
10 11 4 0 0 0 0
11 12 4 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
23 24 4 0 0 0 0
23 28 4 0 0 0 0
24 25 4 0 0 0 0
25 26 4 0 0 0 0
26 27 4 0 0 0 0
26 29 1 0 0 0 0
27 28 4 0 0 0 0
29 30 1 0 0 0 0
31 32 4 0 0 0 0
31 36 4 0 0 0 0
32 33 4 0 0 0 0
33 34 4 0 0 0 0
34 35 4 0 0 0 0
35 36 4 0 0 0 0
M CHG 1 17 1
M END
> <HBA>
[1, 13, 14, 29]
> <HBD>
[]
> <ACD_NUMBER>
MFCD00141070
> <SCORE>
-213.240
> <MOLID>
MFCD00141070
$$$$
MFCD02983625
ChemPy 3D 0
34 38 0 0 1 0 0 0 0 0999 V2000
52.9979 28.1544 24.1636 O 0 0 0 0 0 0 0 0 0 0 0 0
53.3485 28.9040 23.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
54.5572 28.7145 22.5884 N 0 0 0 0 0 0 0 0 0 0 0 0
55.4722 27.5892 22.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
54.8928 29.5578 21.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
54.0970 30.5822 21.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
52.8782 30.9075 21.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
52.1858 31.8737 21.5544 O 0 0 0 0 0 0 0 0 0 0 0 0
52.5262 29.9785 22.8107 N 0 0 0 0 0 0 0 0 0 0 0 0
51.2770 30.1623 23.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
54.7415 31.1315 20.0809 N 0 0 0 0 0 0 0 0 0 0 0 0
54.1661 32.1363 19.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
54.0701 33.5451 19.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
52.8858 34.3948 19.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
52.7365 34.4343 17.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
53.7227 35.0154 16.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
53.5724 35.0210 15.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
52.4014 34.4453 14.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
51.4797 33.8556 15.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
51.6161 33.8380 17.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
55.9564 30.5120 19.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
56.0391 29.4981 20.7693 N 0 0 0 0 0 0 0 0 0 0 0 0
56.8909 30.8723 19.0181 N 0 0 0 0 0 0 0 0 0 0 0 0
57.7068 29.8250 18.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
58.1844 30.2341 17.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
58.7787 31.6080 17.0254 N 0 0 0 0 0 0 0 0 0 0 0 0
57.9935 32.6517 17.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
57.5475 32.1661 19.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
59.6689 31.9870 15.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
59.6631 31.3418 14.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
60.5422 31.7286 13.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
61.4449 32.7652 13.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
61.4512 33.4287 15.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
60.5751 33.0335 16.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 4 0 0 0 0
5 22 4 0 0 0 0
6 7 1 0 0 0 0
6 11 4 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
11 12 1 0 0 0 0
11 21 4 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 4 0 0 0 0
15 20 4 0 0 0 0
16 17 4 0 0 0 0
17 18 4 0 0 0 0
18 19 4 0 0 0 0
19 20 4 0 0 0 0
21 22 4 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
29 30 4 0 0 0 0
29 34 4 0 0 0 0
30 31 4 0 0 0 0
31 32 4 0 0 0 0
32 33 4 0 0 0 0
33 34 4 0 0 0 0
M END
> <HBA>
[1, 8]
> <HBD>
[]
> <ACD_NUMBER>
MFCD02983625
> <SCORE>
-211.422
> <MOLID>
MFCD02983625
$$$$
MFCD00115818
ChemPy 3D 0
31 33 0 0 1 0 0 0 0 0999 V2000
52.6910 31.9555 21.4612 O 0 0 0 0 0 0 0 0 0 0 0 0
53.0299 30.7798 21.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
53.8939 30.1501 20.5653 N 0 0 0 0 0 0 0 0 0 0 0 0
54.9644 30.7484 19.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
55.8858 29.8642 19.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
56.9790 30.3434 18.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
57.1399 31.6972 18.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
56.2495 32.6178 18.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
55.1496 32.1307 19.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
58.2846 32.2826 17.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
58.1783 33.4053 17.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
59.4294 31.4947 17.4872 N 0 0 0 0 0 0 0 0 0 0 0 0
60.6266 31.9368 16.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
61.5316 32.7897 17.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
62.1192 31.9754 18.7914 N 0 3 0 0 0 0 0 0 0 0 0 0
63.5924 32.3318 19.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
64.5131 31.6258 18.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
61.2804 32.0848 20.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
61.3123 30.7565 20.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
52.4844 29.8146 22.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
53.6301 29.1778 23.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
53.2122 28.7033 24.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
54.3006 27.7409 25.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
54.9244 27.2180 23.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
54.1961 27.9021 22.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
51.4453 30.4715 23.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
51.7691 31.5953 24.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
50.8180 32.2179 24.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
49.5276 31.7405 24.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
49.1658 30.6556 24.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
50.1319 29.9988 23.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 20 1 0 0 0 0
3 4 1 0 0 0 0
4 5 4 0 0 0 0
4 9 4 0 0 0 0
5 6 4 0 0 0 0
6 7 4 0 0 0 0
7 8 4 0 0 0 0
7 10 1 0 0 0 0
8 9 4 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
20 21 1 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
26 27 4 0 0 0 0
26 31 4 0 0 0 0
27 28 4 0 0 0 0
28 29 4 0 0 0 0
29 30 4 0 0 0 0
30 31 4 0 0 0 0
M CHG 1 15 1
M END
> <HBA>
[1, 11]
> <HBD>
[3, 12]
> <ACD_NUMBER>
MFCD00115818
> <SCORE>
-210.482
> <MOLID>
MFCD00115818
$$$$
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