21885
-OEChem-12282221043D
19 19 0 0 0 0 0 0 0999 V2000
1.6760 0.0065 -0.0037 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3688 -1.1974 -0.2172 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2594 -0.0193 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3825 1.1958 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4241 -1.1515 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3967 1.1814 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7871 1.1722 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4691 -0.0205 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7203 -1.1672 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4138 0.9599 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4307 1.9305 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9157 1.6561 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3666 -1.9503 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0354 -1.5323 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4823 -0.9145 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1157 2.1187 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3386 2.0917 0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5526 -0.0514 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2043 -2.1231 -0.3804 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 3 1 0 0 0 0
2 9 2 0 0 0 0
3 6 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
7 8 2 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
21885
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.84
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
3 0.41
4 0.37
5 0.37
6 -0.15
7 -0.15
8 -0.15
9 0.16
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 2 acceptor
6 2 3 6 7 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>
1
> <PUBCHEM_CONFORMER_ID>
0000557D00000001
> <PUBCHEM_MMFF94_ENERGY>
36.5594
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18338802341662642172
14325111 11 18410857642082545321
16714656 1 18342461464851765629
16945 1 18266462001274224391
18185500 45 18337389464762257428
21040471 1 18270964518580463761
23552423 10 18334294270937419094
29004967 10 16298386872369350908
369184 2 18334011692138074769
5084963 1 18341890732180201272
> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
3.68
1.53
0.66
0.94
0.01
0.01
-0.06
0.01
0.13
0
0.06
0.01
-0.41
> <PUBCHEM_SHAPE_SELFOVERLAP>
353.733
> <PUBCHEM_SHAPE_VOLUME>
102.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$