14282
-OEChem-12282221023D
16 16 0 0 0 0 0 0 0999 V2000
-2.3477 -1.1828 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5085 0.0680 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2847 -0.0391 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7375 -0.0947 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3667 1.1894 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4587 -1.2140 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5565 1.1919 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7523 1.1886 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8402 -1.1073 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1545 2.1394 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0058 -2.1942 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3483 1.7728 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3464 1.7729 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6215 0.9385 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3085 2.1203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4659 -1.9938 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
2 8 2 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
14282
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.15
11 0.15
15 0.15
16 0.15
2 -0.62
3 0.09
4 0.42
5 -0.15
6 -0.15
7 0.06
8 0.16
9 0.16
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 2 3 5 6 8 9 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
9
> <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>
2
> <PUBCHEM_CONFORMER_ID>
000037CA00000001
> <PUBCHEM_MMFF94_ENERGY>
23.3135
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18338513152971978239
14325111 11 18410856594084118848
14390081 3 18342453751006313897
16945 1 18266740177642257124
18185500 45 18340205193755605162
19973954 147 18409732880437027157
21040471 1 18266740362568463460
23402655 69 18269259189553535133
23552423 10 18333454243890086086
2748010 2 18411138043222272228
29004967 10 18408888425389142906
5084963 1 18272092763412758633
> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.57
1.53
0.6
0.98
0.02
0
0.2
0
-0.02
0
0
0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
360.452
> <PUBCHEM_SHAPE_VOLUME>
99.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$