65724
-OEChem-12282220203D
25 26 0 1 0 0 0 0 0999 V2000
1.4111 2.4230 -0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2924 -0.0647 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3843 -1.0459 0.5139 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5628 1.0419 0.5338 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5914 -0.0237 1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0413 -1.0908 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0833 -0.0134 -1.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7831 -0.1958 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8977 1.3264 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6727 0.0731 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6744 -2.4301 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8041 -2.0408 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1380 1.9511 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5109 -0.1055 2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2304 0.0433 2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4413 -0.9369 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.8162 -2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0515 0.1202 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1806 -1.1015 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0641 -0.2524 1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3273 0.6584 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6903 0.1419 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1048 -3.0149 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6970 -2.9815 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7031 -2.3464 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
65724
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.14
11 0.14
22 0.15
3 0.12
4 0.05
6 -0.25
9 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 7 8 hydrophobe
7 2 3 4 5 6 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
5
> <PUBCHEM_CONFORMER_ID>
000100BC00000001
> <PUBCHEM_MMFF94_ENERGY>
36.751
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13867538822793981489
13024252 1 16812954801027955450
137420 1 9530263195620153592
14128692 85 17988914565950097943
14817 1 16181913664366478183
15557651 10 17458059339784550261
16945 1 18410579500105776067
18185500 45 18131345297859081430
21040471 1 17835238222359239520
23211744 41 17532631624395067757
23552423 10 18342458162037810751
241688 4 17978510836672518706
2748010 2 18122622756251907710
29004967 10 18410849924010470835
369184 2 17619346511659037250
5084963 1 17916604131455931032
528886 8 18268140044917786817
68250623 7 18269850747972482065
> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.52
2.01
1.25
0.55
0.77
0.08
-1.08
0.31
-1.32
0.1
0.48
-0.08
-0.07
> <PUBCHEM_SHAPE_SELFOVERLAP>
464.846
> <PUBCHEM_SHAPE_VOLUME>
126.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$