137735
-OEChem-10091910143D
15 15 0 0 0 0 0 0 0999 V2000
0.9433 1.0396 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8000 0.0041 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3694 0.6687 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3714 -0.7048 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4591 1.6591 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9911 -1.0588 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5346 -1.6079 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1998 2.5342 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6674 1.9979 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3804 1.2343 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3261 1.9769 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4313 -2.0459 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1991 -1.3845 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2266 -2.6550 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1057 -1.5005 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 11 1 0 0 0 0
2 6 2 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
137735
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.3
11 0.27
12 0.15
2 -0.71
3 -0.33
4 -0.18
5 0.18
6 0.14
7 0.18
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 acceptor
5 1 2 3 4 6 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
7
> <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>
00021A0700000001
> <PUBCHEM_MMFF94_ENERGY>
2.8606
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 17908989055724615791
20096714 4 18122626050402282824
21040471 1 18194682562140074692
23552423 10 18260555502531037078
29004967 10 17903357352814105787
> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
1.96
1.84
0.59
0.12
0.77
0
-0.56
0
0.57
0
0.03
0.03
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
271.499
> <PUBCHEM_SHAPE_VOLUME>
81.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$