18909
-OEChem-10191920513D
14 14 0 0 0 0 0 0 0999 V2000
2.6132 1.6181 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6135 -1.6179 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4392 1.3896 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4393 -1.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2660 0.6974 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2660 -0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0581 1.3949 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0580 -1.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1499 0.6975 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1500 -0.6975 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0698 2.4826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0619 -2.4829 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1720 0.7494 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2457 -2.3427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
6 8 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 10 2 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
18909
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.18
11 0.15
12 0.15
13 0.45
14 0.45
2 -0.18
3 -0.53
4 -0.53
5 0.08
6 0.08
7 -0.15
8 -0.15
9 0.18
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 donor
1 4 donor
6 5 6 7 8 9 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>
4
> <PUBCHEM_CONFORMER_ID>
000049DD00000001
> <PUBCHEM_MMFF94_ENERGY>
20.6713
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9212916222466899118
13380535 21 18338530693402338528
14128692 85 18411143493942134614
14325111 11 18338799021895801120
16945 1 18194402178048017026
193761 8 18410855464460052358
19973954 147 18411136930952375456
21040471 1 18410856581194013664
21501502 16 18411419513909277188
23402655 69 18341033204365152895
23552423 10 18334014995078844590
241688 4 18335983077715985632
2748010 2 18410293609707467438
5084963 1 18272650134209164610
68250623 7 18411141337509855766
> <PUBCHEM_SHAPE_MULTIPOLES>
197.8
3.61
2.1
0.61
0.23
0
0
0
0
0.6
0
0.07
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
397.854
> <PUBCHEM_SHAPE_VOLUME>
118.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$