/usr/share/pymol/test/dat/ligs3d.sdf is in pymol-data 1.8.4.0+dfsg-1.
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ChemPy 3D 0
36 39 0 0 1 0 0 0 0 0999 V2000
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58.6099 32.6423 19.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
53.8260 29.3227 20.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
54.0916 28.8513 21.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
53.2812 29.2854 22.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
53.4667 28.8569 24.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
52.5554 29.3273 25.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
54.5278 27.9533 24.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
55.3346 27.5330 23.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
55.1252 27.9853 22.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
52.8162 33.2369 18.9768 N 0 0 0 0 0 0 0 0 0 0 0 0
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50.7291 34.3547 19.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
49.4781 34.9470 19.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
48.6170 35.3669 20.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
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49.0388 35.0753 18.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
49.8568 34.5421 17.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
51.0846 33.9564 17.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
47.7773 35.7058 17.8640 N 0 0 0 0 0 0 0 0 0 0 0 0
46.9256 35.1276 16.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
45.5301 35.6792 16.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
45.5107 37.1034 16.9789 O 0 0 0 0 0 0 0 0 0 0 0 0
46.2587 37.5980 18.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
47.7345 37.1658 17.9831 C 0 0 0 0 0 0 0 0 0 0 0 0
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34 35 1 0 0 0 0
35 36 1 0 0 0 0
M END
> <HBA>
[1, 25, 26, 34]
> <HBD>
[20]
> <ACD_NUMBER>
MFCD02681585
> <SCORE>
-222.044
> <MOLID>
MFCD02681585
$$$$
MFCD01567969
ChemPy 3D 0
33 37 0 0 1 0 0 0 0 0999 V2000
52.6172 31.3834 20.6119 O 0 0 0 0 0 0 0 0 0 0 0 0
53.2177 30.5634 21.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
52.8788 30.2531 22.6216 N 0 0 0 0 0 0 0 0 0 0 0 0
53.5831 29.2296 23.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
54.6102 28.5181 22.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
55.2759 27.5208 23.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
54.9014 27.1869 24.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
53.8945 27.9169 25.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
53.2220 28.9523 24.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
52.1082 29.6873 25.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
51.9213 31.0566 24.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
51.7960 30.9313 23.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
54.9934 28.8444 21.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
54.3534 29.7867 20.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
54.7238 30.1834 19.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
55.8679 31.2113 19.1591 N 0 3 0 0 0 0 0 0 0 0 0 0
55.5618 32.4693 19.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
56.6489 33.5080 19.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
57.9870 32.9676 19.9942 N 0 0 0 0 0 0 0 0 0 0 0 0
58.8171 33.6982 20.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
58.5003 34.6865 21.4720 O 0 0 0 0 0 0 0 0 0 0 0 0
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60.7894 33.0156 22.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
62.1227 32.6593 22.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
62.9742 32.5625 21.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
62.3800 32.8851 19.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
61.0636 33.2516 19.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
64.4391 32.1527 21.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
64.8508 31.6263 22.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
64.7569 31.0437 20.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
65.3515 33.3699 21.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
58.3190 31.6996 19.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
57.2256 30.6417 19.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
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28 29 1 0 0 0 0
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32 33 1 0 0 0 0
M CHG 1 16 1
M END
> <HBA>
[1, 21]
> <HBD>
[]
> <ACD_NUMBER>
MFCD01567969
> <SCORE>
-219.984
> <MOLID>
MFCD01567969
$$$$
MFCD00023789
ChemPy 3D 0
33 36 0 0 1 0 0 0 0 0999 V2000
64.2334 30.5203 20.3585 O 0 0 0 0 0 0 0 0 0 0 0 0
64.0540 31.5561 21.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
64.9977 31.9719 21.9672 N 0 0 0 0 0 0 0 0 0 0 0 0
66.3514 31.4380 21.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
66.7939 30.8872 23.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
66.6053 31.8627 24.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
66.9990 31.2726 25.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
65.1848 32.3805 24.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
64.7221 32.9403 23.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
62.9676 32.3558 20.8432 N 0 0 0 0 0 0 0 0 0 0 0 0
61.7320 32.0782 20.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
61.0229 33.1220 19.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
59.8252 32.9327 18.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
59.2735 31.6236 18.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
59.9860 30.5860 19.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
61.1794 30.7838 20.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
57.9574 31.4050 18.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
56.8213 31.0449 19.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
56.6477 29.7418 19.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
55.6081 29.4378 20.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
54.7400 30.4171 20.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
53.7200 30.0323 21.7914 N 0 0 0 0 0 0 0 0 0 0 0 0
52.5623 30.6937 22.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
52.1951 31.6951 21.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
51.8390 30.1445 23.2076 N 0 0 0 0 0 0 0 0 0 0 0 0
50.4033 30.4375 23.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
50.0501 30.9892 24.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
50.5420 30.0358 25.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
50.2275 30.6156 27.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
52.0447 29.7587 25.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
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
55.9441 32.0374 19.5452 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 10 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
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10 11 1 0 0 0 0
11 12 4 0 0 0 0
11 16 4 0 0 0 0
12 13 4 0 0 0 0
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14 17 1 0 0 0 0
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22 23 1 0 0 0 0
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25 31 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
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
55.6930 28.4774 21.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
56.3200 28.8117 20.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
55.9460 29.9585 19.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
56.6605 30.2498 18.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
55.9984 30.2086 17.4213 O 0 0 0 0 0 0 0 0 0 0 0 0
58.0247 30.5075 18.5110 N 0 0 0 0 0 0 0 0 0 0 0 0
58.7632 30.8023 17.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
59.5816 32.0927 17.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
60.4376 32.0306 18.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
61.5811 32.8456 18.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
62.3919 32.8300 19.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
62.0433 32.0360 20.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
60.8978 31.2638 20.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
60.0861 31.2702 19.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
58.8431 30.3867 19.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
53.5480 34.0258 18.8716 N 0 0 0 0 0 0 0 0 0 0 0 0
54.8017 34.7218 18.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
55.0663 36.0852 19.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
55.8237 34.9389 19.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
52.3307 34.7059 18.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
51.5144 33.8284 17.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
50.2625 34.5923 16.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
49.4083 34.9995 18.1105 N 0 3 0 0 0 0 0 0 0 0 0 0
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
50.1903 35.9105 19.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
51.4282 35.2078 19.5666 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 4 0 0 0 0
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12 21 1 0 0 0 0
13 14 1 0 0 0 0
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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 26 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 25 1 0 0 0 0
26 27 1 0 0 0 0
26 34 1 0 0 0 0
27 28 1 0 0 0 0
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
57.5966 31.1256 19.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
56.7111 30.2720 20.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
55.3194 30.5337 20.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
54.8455 31.6520 19.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
55.7309 32.4817 18.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
54.5057 29.6207 20.8528 N 0 0 0 0 0 0 0 0 0 0 0 0
53.2080 29.8395 21.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
52.5615 30.8755 21.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
52.6731 28.6192 22.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
53.2884 28.4084 23.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
52.8249 29.0830 24.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
53.3923 28.8891 25.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
54.4696 28.0015 25.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
55.1722 27.7745 27.5024 Cl 0 0 0 0 0 0 0 0 0 0 0 0
54.9399 27.2796 24.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
54.3819 27.4918 23.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
59.1607 32.5833 17.3836 N 0 0 0 0 0 0 0 0 0 0 0 0
60.3050 33.5128 17.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
60.9961 33.8399 18.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
61.9660 32.7563 18.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
63.0205 32.5243 17.8874 N 0 3 0 0 0 0 0 0 0 0 0 0
62.3684 32.1057 16.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
61.3402 33.1345 16.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
64.0857 31.5384 18.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
65.2379 32.2384 19.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
66.1303 31.2506 19.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
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
59.2116 30.7154 15.5597 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 4 0 0 0 0
3 8 4 0 0 0 0
4 5 4 0 0 0 0
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9 10 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
13 14 4 0 0 0 0
13 19 4 0 0 0 0
14 15 4 0 0 0 0
15 16 4 0 0 0 0
16 17 1 0 0 0 0
16 18 4 0 0 0 0
18 19 4 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
21 22 1 0 0 0 0
21 26 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
24 27 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
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
53.1652 28.1441 25.2607 O 0 0 0 0 0 0 0 0 0 0 0 0
53.3893 28.6817 24.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
54.4486 28.3242 23.3567 N 0 0 0 0 0 0 0 0 0 0 0 0
55.3613 27.2398 23.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
54.6273 29.0028 22.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
53.8252 29.9858 21.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
54.2802 30.3911 20.5611 N 0 0 0 0 0 0 0 0 0 0 0 0
55.4103 29.6426 20.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
55.6055 28.7594 21.2695 N 0 0 0 0 0 0 0 0 0 0 0 0
56.1763 29.8361 19.1779 N 0 0 0 0 0 0 0 0 0 0 0 0
57.5862 29.5553 19.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
58.4003 30.7450 19.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
59.7312 30.9175 18.9893 N 0 3 0 0 0 0 0 0 0 0 0 0
60.7486 31.6572 19.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
61.5436 30.7214 20.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
59.5461 31.5450 17.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
58.9228 32.9542 17.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
53.7256 31.4617 19.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
54.2375 32.8517 20.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
55.4189 33.1560 19.3728 O 0 0 0 0 0 0 0 0 0 0 0 0
53.1968 33.9646 19.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
52.8108 33.9282 18.5122 O 0 0 0 0 0 0 0 0 0 0 0 0
51.4568 34.1361 18.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
50.9712 33.5080 17.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
49.6314 33.6776 16.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
48.7788 34.4475 17.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
47.4739 34.5146 16.9908 O 0 0 0 0 0 0 0 0 0 0 0 0
46.5492 35.3590 17.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
49.2385 35.0746 18.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
50.5653 34.9127 19.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
52.6985 30.4713 22.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
51.9766 31.3847 22.2229 O 0 0 0 0 0 0 0 0 0 0 0 0
52.5548 29.7565 23.7663 N 0 0 0 0 0 0 0 0 0 0 0 0
51.4031 30.1403 24.6036 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 33 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 9 4 0 0 0 0
6 7 4 0 0 0 0
6 31 1 0 0 0 0
7 8 4 0 0 0 0
7 18 1 0 0 0 0
8 9 4 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 4 0 0 0 0
23 30 4 0 0 0 0
24 25 4 0 0 0 0
25 26 4 0 0 0 0
26 27 1 0 0 0 0
26 29 4 0 0 0 0
27 28 1 0 0 0 0
29 30 4 0 0 0 0
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
$$$$
|