40897
-OEChem-12282221353D
19 19 0 0 0 0 0 0 0999 V2000
3.1976 0.3033 -0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3087 0.0657 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1909 0.0721 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1916 0.0897 1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7245 -0.5601 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1447 -1.1923 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1879 1.2988 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1016 -0.0773 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1146 1.0729 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3672 -0.5423 -1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3690 -0.5101 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1144 1.0956 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6798 -1.6569 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7911 -1.2392 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5429 -2.1070 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7916 -1.2293 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8336 1.3198 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8306 1.3296 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5950 2.2204 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 3 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
40897
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
5 0.18
8 0.38
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 6 7 hydrophobe
4 2 3 4 5 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
8
> <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>
00009FC100000001
> <PUBCHEM_MMFF94_ENERGY>
16.8488
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18130497651692941090
14390081 3 18341890771025077256
15310529 11 18273492381822823542
16714656 1 15769776857627476676
20653085 51 18338813216546313192
21040471 1 18194682570998969673
21293036 1 16200136695186491357
23552423 10 18335423409270974742
29004967 10 16988851595900421274
369184 2 18408039602396682010
5084963 1 18059578035146879672
> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
3.67
1.06
0.9
2.33
0.02
0
0.4
0
-0.79
0
-0.06
0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
314.718
> <PUBCHEM_SHAPE_VOLUME>
97
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$