12711096
-OEChem-12282220523D
18 18 0 0 0 0 0 0 0999 V2000
-0.2838 -0.0263 0.2871 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9225 1.1321 0.0989 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1239 -0.0088 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0501 -0.0182 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5112 -0.0114 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0399 -1.1338 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2851 -0.6676 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1538 0.7339 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2849 0.8837 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2974 -0.8873 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8492 0.8555 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8539 -0.9043 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7464 0.8817 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1584 -0.0176 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7505 -0.8930 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6507 -2.1358 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1596 -1.2575 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9041 1.4815 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 7 2 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
12711096
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
12
3
4
8
11
10
5
6
7
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.31
16 0.15
17 0.15
18 0.15
2 -0.71
3 0.26
6 -0.3
7 -0.15
8 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 5 hydrophobe
5 1 2 6 7 8 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
8
> <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>
00C1F4B800000002
> <PUBCHEM_MMFF94_ENERGY>
0.6752
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15482672364107792954
12897270 3 18411982477032469606
14325111 11 18408886222350533710
14390081 3 18333166180723830052
16714656 1 18410856568461865247
21040471 1 18194670489292921897
21293036 1 18335974337842530271
23552423 10 18189051048255552810
29004967 10 16343707638039030674
369184 2 18410856559692576106
5460574 1 9079117756542620322
> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
4.51
1.03
0.72
3.53
0.01
-0.01
0.02
0.65
-0.59
0
0.13
0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
304.213
> <PUBCHEM_SHAPE_VOLUME>
95.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$