89089115
-OEChem-12282222153D
16 16 0 0 0 0 0 0 0999 V2000
-0.6530 -0.6806 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9342 0.4576 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4886 0.7438 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9607 -1.3233 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6961 1.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5205 -1.4300 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7802 1.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5635 -0.6582 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5291 -1.0377 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8766 -2.4159 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5299 -1.0367 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3072 1.4519 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4216 2.6929 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3073 1.4515 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4881 -2.5094 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9563 2.3290 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 2 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 8 2 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
89089115
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
15 0.15
16 0.15
2 -0.47
3 -0.04
4 0.37
5 0.14
6 0.01
7 0.02
8 0.24
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 2 acceptor
6 1 2 3 6 7 8 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>
054F645B00000001
> <PUBCHEM_MMFF94_ENERGY>
43.5158
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 17908422802856830935
20096714 4 18194402190959357648
21040471 1 18194682562129583652
23552423 10 18260836964438151542
29004967 10 18046630276370512643
> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
2.39
1.86
0.6
0.19
0.04
0
-0.03
0
0.66
0
0.01
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
316.856
> <PUBCHEM_SHAPE_VOLUME>
89.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$