979
-OEChem-09032119413D
21 21 0 0 0 0 0 0 0999 V2000
4.4798 0.5309 0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4971 1.3888 0.2128 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0013 1.1220 0.2225 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7965 -1.1341 -0.1423 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4840 -0.5625 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9513 -0.9555 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1670 -0.1404 -1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 -0.6173 1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5097 0.2270 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4864 -0.2498 1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1695 0.1724 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8568 0.2377 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3369 -0.0192 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1695 -1.3762 -1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1821 -1.7248 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6639 -0.0916 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6221 -0.9427 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0304 0.5546 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9948 -0.2940 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7917 0.7954 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9728 0.9883 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 12 2 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
8 10 2 0 0 0 0
8 17 1 0 0 0 0
9 11 2 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
12 13 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
979
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
7
8
9
3
5
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
11 0.08
12 0.51
13 0.72
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.45
21 0.5
3 -0.65
4 -0.57
5 -0.14
6 0.2
7 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 13 anion
6 5 7 8 9 10 11 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <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>
6
> <PUBCHEM_CONFORMER_ID>
000003D300000001
> <PUBCHEM_MMFF94_ENERGY>
26.5715
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.516
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16081087086816449062
11031198 65 16200154309052912316
11062470 55 13551187788216639854
11471102 20 15410895150098920970
11471102 22 15647054841681749204
12251169 10 16298390166635595338
12932764 1 16988552490146199311
14144814 61 17312821558958318131
14251717 144 16443340987780439290
14252887 29 15791728568964256056
14911166 2 15123513644643369600
14943859 89 17917989494948557802
15775835 57 18260830379878591024
17844478 74 17132120143069601131
18186145 218 16988857054856530647
200 152 17023175059423051775
20201158 50 16343707629401649438
20279233 1 17561363972300357719
20645477 70 15864611904619272595
21293036 1 15770059441022241374
23402539 116 18201430385380055460
23557571 272 17989491844225336629
25 1 15913332385658092902
26918003 58 15647057062391091257
528886 8 14836400337476358654
57812782 119 14851603284700681335
581208 293 16298103198622637882
7364860 26 18126286346149802470
77492 1 17967530194418981503
> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
7.2
1.08
1.02
2.28
0.04
0.08
-0.08
1.28
-0.84
-0.08
0.72
-0.04
-0.25
> <PUBCHEM_SHAPE_SELFOVERLAP>
511.39
> <PUBCHEM_SHAPE_VOLUME>
137
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$