562636
-OEChem-12282220233D
24 24 0 0 0 0 0 0 0999 V2000
0.8787 -1.1843 0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2657 -1.7808 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2022 1.2588 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0516 0.4619 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6878 -0.1729 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3922 -0.8132 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2948 1.4275 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8220 -0.5333 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6536 -1.0875 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9327 2.4237 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5322 -2.0072 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 -0.7331 1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6502 -2.6565 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1190 -2.1598 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6726 1.7821 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5495 1.7573 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9687 0.9402 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4707 0.2336 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 -1.5564 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4152 0.1858 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9041 -2.0061 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4653 -0.3977 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0055 2.5575 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3968 3.1268 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 8 2 0 0 0 0
6 9 2 0 0 0 0
7 10 2 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
562636
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
6
3
7
8
5
2
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.3
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.28
4 0.28
5 -0.28
6 -0.28
7 -0.28
8 -0.3
9 -0.3
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
7 1 2 3 4 5 6 7 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
1
> <PUBCHEM_CONFORMER_ID>
000895CC00000001
> <PUBCHEM_MMFF94_ENERGY>
13.6144
> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074
> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18409459084729869190
12423570 1 10929121919372080469
16945 1 18411133593625649378
18185500 45 18118389662270598114
193761 8 17906453225402369923
21040471 1 17763736599005494456
22802520 49 17842848715677182110
23419403 2 14944948467265778515
23552423 10 18260266364941961972
241688 4 18411420639180328496
2748010 2 18338222868901467845
5084963 1 17675923170966677758
63268167 104 18122628515982425827
66348 1 18265604394962840940
> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.03
2.26
0.85
0.63
1
-0.02
-1.05
-0.31
-0.72
0.42
0.01
0.01
-0.07
> <PUBCHEM_SHAPE_SELFOVERLAP>
406.82
> <PUBCHEM_SHAPE_VOLUME>
119.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$