583433
-OEChem-09042105143D
18 19 0 0 0 0 0 0 0999 V2000
-0.2410 -0.4974 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6591 1.5510 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6297 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1197 -0.8207 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3686 -1.2840 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0036 0.8839 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4709 -0.4538 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3887 1.8433 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5478 -2.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9984 0.2069 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3019 -2.3637 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6040 1.7830 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5012 -0.7807 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0832 2.9022 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1701 -2.7710 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1707 -2.7705 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6386 -2.3550 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0665 0.0130 -0.0011 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 5 1 0 0 0 0
2 8 2 0 0 0 0
2 10 1 0 0 0 0
3 6 2 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 2 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
583433
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.33
10 0.02
11 0.15
12 0.15
13 0.15
14 0.06
18 0.15
2 -0.62
3 -0.24
4 -0.17
5 -0.3
6 -0.15
7 -0.15
8 0.47
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 acceptor
5 1 3 5 6 7 rings
6 1 2 3 4 8 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <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>
0008E70900000001
> <PUBCHEM_MMFF94_ENERGY>
19.6891
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.396
> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18269837501908420647
12897270 3 18337953514322239149
16945 1 18410856589857619397
18185500 45 18412262817837198606
193761 8 18194683666110407940
21040471 1 17834396000789521792
23552423 10 18335707130351635279
241688 4 17977947886634720840
2748010 2 18194398883786989141
29004967 10 18407763642094643513
5084963 1 17914061046981206608
66348 1 18411420570471342470
> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
2.95
2.12
0.6
0.66
0.1
0
0.52
0
-0.85
0
0.01
0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
425.517
> <PUBCHEM_SHAPE_VOLUME>
107.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$