69687
-OEChem-09042102163D
19 19 0 0 0 0 0 0 0999 V2000
0.2046 2.4001 0.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2038 -2.4003 0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3138 -0.0005 1.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 -0.0001 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4564 1.2080 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4566 -1.2079 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6986 -0.0003 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8507 1.2081 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8509 -1.2078 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5480 0.0003 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5012 0.0003 -1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4000 2.1456 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4074 -2.1410 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6336 0.0005 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1278 0.8952 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8323 0.0069 -2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1188 -0.9005 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1637 2.2588 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4456 -3.1240 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 18 1 0 0 0 0
2 6 1 0 0 0 0
2 19 1 0 0 0 0
3 7 2 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
69687
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 -0.15
11 0.06
12 0.15
13 0.15
14 0.15
18 0.45
19 0.45
2 -0.53
3 -0.57
4 0.09
5 0.08
6 0.08
7 0.42
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
1 3 acceptor
6 4 5 6 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <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>
12
> <PUBCHEM_CONFORMER_ID>
0001103700000001
> <PUBCHEM_MMFF94_ENERGY>
32.7321
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18408598184753407661
12423570 1 8819443720072509651
12524768 44 18125443269738499022
15310529 11 16805040739600691677
16945 1 18410572890340946583
193761 8 17617940231965237841
20645464 45 17988351650609343370
21040471 1 18266740186258520001
22802520 49 18056504801521481150
23552423 10 18044944471584201479
23559900 14 18200038331584058422
2748010 2 18121494923979060053
29004967 10 16343984706326489610
369184 2 18340473521832070194
5084963 1 18059867202394310003
> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3.23
1.98
0.83
0.56
0
0.03
0
0.3
-0.42
-0.04
0.56
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
438.786
> <PUBCHEM_SHAPE_VOLUME>
118.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$