12652107
-OEChem-10111914543D
16 16 0 0 0 0 0 0 0999 V2000
2.5925 1.6618 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6551 -1.5735 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3986 -1.4472 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2684 0.6665 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2413 -0.7282 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0741 1.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0200 -1.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5667 1.4039 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1472 0.7131 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1742 -0.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0961 2.4747 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0025 -2.4897 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1465 1.1520 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4216 2.4895 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1500 1.1475 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1839 -2.3957 -0.0001 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 16 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 7 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 10 2 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
12652107
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.18
11 0.15
12 0.15
16 0.45
2 -0.18
3 -0.53
4 -0.14
5 0.08
6 -0.15
7 -0.15
8 0.14
9 0.18
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 donor
6 4 5 6 7 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>
3
> <PUBCHEM_CONFORMER_ID>
00C10E4B00000001
> <PUBCHEM_MMFF94_ENERGY>
21.7284
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17557974053002123517
13380535 21 18338249222704790392
14325111 11 18410856576899117828
16945 1 18194402182327166564
193761 8 18410573998052203270
19973954 147 18410855464449528848
21040471 1 18410573998052463108
21501502 16 18411418418676798956
2334 1 18410575123328340580
23552423 10 18334014999347425126
241688 4 18335983086284834208
2748010 2 18410293618281584244
5084963 1 17985819346233792249
68250623 7 18411141341778462294
> <PUBCHEM_SHAPE_MULTIPOLES>
203.67
3.8
2.12
0.62
0.16
0.06
0
0.19
0
0.51
0
0.04
0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
406.67
> <PUBCHEM_SHAPE_VOLUME>
123.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$