23422173
-OEChem-12282221453D
18 19 0 0 0 0 0 0 0999 V2000
-3.1461 -1.1684 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8592 0.7071 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8791 -1.4504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7518 1.1535 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3892 -1.6704 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6333 1.3310 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4993 0.6067 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2770 -0.8678 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6818 2.8310 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0187 -0.6724 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7432 0.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5576 -1.1339 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6915 1.2899 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2106 3.1939 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3128 3.2873 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2102 3.1938 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7872 0.6823 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4797 -1.7339 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 8 2 0 0 0 0
3 10 1 0 0 0 0
4 7 1 0 0 0 0
4 11 2 0 0 0 0
5 8 1 0 0 0 0
5 12 2 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
7 8 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
23422173
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.84
11 0.39
12 0.39
13 0.37
17 0.06
18 0.06
2 -0.54
3 -0.66
4 -0.62
5 -0.66
6 -0.03
7 0.19
8 0.65
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 acceptor
6 2 3 6 7 8 10 rings
6 4 5 7 8 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <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>
016564DD00000001
> <PUBCHEM_MMFF94_ENERGY>
30.5211
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.608
> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337677403817742772
12032990 46 18337961180791844315
12423570 1 14943045642166450639
12897270 3 18410292501727276286
13380535 76 17835512730935854389
161256 15 18341895207826332340
16945 1 18194401082862979076
193761 8 18050286959912833735
19973954 147 18339080363538199342
20871998 184 18201717301869385590
21040471 1 17834394519125869060
21501502 16 18337957770824746392
2334 1 18410575106333152673
23552423 10 18260833665744791742
23559900 14 17478895983734983270
241688 4 18410013212831033697
2748010 2 18411415103083450333
5084963 1 18201156559782394330
528886 8 18267581484510625834
> <PUBCHEM_SHAPE_MULTIPOLES>
221.16
3.69
2.32
0.58
0.32
1.24
0
-1.24
0
-0.73
0
0.02
0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
480.65
> <PUBCHEM_SHAPE_VOLUME>
119
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$