7146
-OEChem-10261508493D
20 20 0 1 0 0 0 0 0999 V2000
1.9514 1.4088 -1.1091 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5019 -0.2322 0.6353 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0477 -0.1266 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0384 -1.6717 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7425 0.8139 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5219 -0.9686 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3813 0.6639 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1025 0.9124 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8818 -0.8702 -0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6720 0.0704 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6604 0.1032 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4078 -2.3703 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0472 -1.7195 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1261 -2.0248 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3116 1.4780 1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0634 -1.6996 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4616 0.6280 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7178 1.6452 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3249 -1.5225 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7306 0.1480 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 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 11 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
6 9 2 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
8 10 2 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
7146
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
4
3
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.15
15 0.15
16 0.15
17 0.06
18 0.15
19 0.15
2 0.2
20 0.15
3 -0.14
5 -0.15
6 -0.15
7 0.45
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 4 hydrophobe
6 3 5 6 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
00001BEA00000001
> <PUBCHEM_MMFF94_ENERGY>
22.8803
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 17530953658229754642
12897270 3 17774726466754117020
12932741 1 16588027887621952571
15310529 11 18334012796160954209
15775835 57 18341619212990832928
16945 1 18200586007794757883
18185500 45 18342448261942936722
20645464 45 15791729723904367400
20645476 183 18412546530776915455
20653085 51 17823406111771759053
207724 885 18193838132983820186
21040471 1 17559959818441679939
23552423 10 18340483374540255807
2748010 2 16472070904765738447
29004967 10 17458623380591086562
3248919 1 18260256460768580411
369184 2 15574986312525288361
5084963 1 18339353055180247755
8030462 33 18271800246122674055
> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.77
1.42
1.06
0.06
0.18
-0.1
-0.17
-0.3
-0.35
-0.05
-0.19
-0.13
-0.92
> <PUBCHEM_SHAPE_SELFOVERLAP>
409.319
> <PUBCHEM_SHAPE_VOLUME>
115.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$