85239007
-OEChem-09042108333D
33 34 0 1 0 0 0 0 0999 V2000
-2.9738 1.1830 -0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5777 -1.1334 1.0108 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9243 -0.3042 -0.7152 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6537 1.2349 -0.6192 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3335 -0.6161 -0.0880 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8942 1.8127 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4861 -0.0462 1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2651 1.4576 1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7693 1.5949 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2120 -1.0613 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9348 -0.7379 -2.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7374 -2.0987 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8221 0.7675 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4543 -0.5856 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4198 -1.4674 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3531 1.7493 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0813 -0.1079 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1308 1.4580 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7983 2.9053 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4931 -0.2553 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7824 -0.5332 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0415 1.9519 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3614 1.8365 2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8931 1.4490 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9686 2.6530 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0083 -2.0751 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0724 -1.8187 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0045 -0.4995 -2.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7418 -0.2387 -2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1032 -2.6930 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7673 -2.2045 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7076 -2.5420 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0492 -2.4593 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 14 2 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 33 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
85239007
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
2
7
4
3
8
6
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 -0.29
13 0.49
14 0.03
15 0.5
2 -0.57
26 0.15
3 0.14
33 0.06
9 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 rings
6 3 4 9 10 13 14 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3
> <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>
2
> <PUBCHEM_CONFORMER_ID>
0514A4DF00000001
> <PUBCHEM_MMFF94_ENERGY>
31.2364
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.381
> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 11824278195797852942
11471102 22 18131623483049027472
11578080 2 16009846459930178164
12326174 3 17704082797688567462
12423570 1 18125719234266926536
12696612 119 18341614883674133753
12725867 57 18261684773432974951
14115302 16 17971205732883342517
14817 1 17970608723960654572
15219456 202 18413383246224744656
16945 1 18196925789204279436
17357990 137 15051735325978518618
19049666 15 18267011761277623808
20361792 2 15213286526281773098
20511035 2 18342729715550592004
20559304 39 17969514877489758667
20715346 28 18411130346646152483
21061003 4 17702675328194635318
22112679 90 15647888207071198276
23388829 49 17332794458318143063
23559900 14 18119245070144756230
2748010 2 18408878533995038301
31174 14 18272092746412387139
430814 3 16700338765740910720
576247 118 17199981889167234158
598444 67 18047461236477717286
7364860 26 18043824288320989188
> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
4.37
2.06
1.48
2.09
0.11
0.42
-1.27
-1.74
-0.44
-0.18
-0.36
-0.04
1.12
> <PUBCHEM_SHAPE_SELFOVERLAP>
618.234
> <PUBCHEM_SHAPE_VOLUME>
166.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$