798
-OEChem-09232116023D
16 17 0 0 0 0 0 0 0999 V2000
1.5610 1.1123 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2536 0.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2815 -0.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -1.1056 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9394 1.4123 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9396 -1.4182 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4121 0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1383 0.6938 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1409 -0.6998 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8497 2.0807 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0368 -2.1155 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9385 2.4972 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9561 -2.5043 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4829 0.1869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0829 1.2317 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0859 -1.2365 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 3 1 0 0 0 0
2 5 2 0 0 0 0
3 4 1 0 0 0 0
3 6 2 0 0 0 0
4 7 2 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 2 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
798
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.03
10 0.27
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.3
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
5 1 2 3 4 7 rings
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>
1
> <PUBCHEM_CONFORMER_ID>
0000031E00000001
> <PUBCHEM_MMFF94_ENERGY>
14.2706
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.389
> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410574015237340884
16945 1 18410573985167307878
18185500 45 18266457796448572079
21040471 1 18338516331047356036
23402655 69 18195790887948552341
23552423 10 18260833700078273294
2748010 2 18410573998073282959
29004967 10 18334299811286793707
369184 2 18410569578525594035
5084963 1 18272368637773214299
> <PUBCHEM_SHAPE_MULTIPOLES>
180.23
3.06
1.53
0.61
0.3
0.01
0
0
0
-0.22
0
-0.01
0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
398.193
> <PUBCHEM_SHAPE_VOLUME>
98.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$