80220
-OEChem-09042100003D
18 19 0 0 0 0 0 0 0999 V2000
-0.4837 -2.4782 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4198 1.8139 -0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5017 -0.3572 0.0136 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1394 1.6179 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1391 -1.0124 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2719 1.2174 0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8535 -0.5534 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9707 0.8096 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3935 -1.2535 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4298 1.0768 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8236 -0.9717 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9564 0.0908 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0017 2.6232 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4370 -1.9791 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9730 -1.4778 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6200 -0.2395 0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8676 -1.7224 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0334 0.0017 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 10 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 8 2 0 0 0 0
7 9 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
12 18 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
80220
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.69
11 0.3
12 0.04
13 0.37
14 0.27
18 0.15
2 -0.57
3 -0.42
4 -0.49
5 0.03
6 -0.57
7 -0.24
8 0.29
9 0.71
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 donor
3 5 6 12 cation
5 5 6 7 8 12 rings
6 3 4 7 8 9 10 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>
8
> <PUBCHEM_CONFORMER_ID>
0001395C00000001
> <PUBCHEM_MMFF94_ENERGY>
17.4007
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.636
> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409728473816276277
12423570 1 15971345140253585614
13380535 76 18265046925825487239
14325111 11 18410575059041221540
16945 1 18266740366604889956
18185500 45 17906172102575807494
193761 8 17978510828172397411
20871998 184 18200880710991535839
21040471 1 18410855456123422784
2334 1 18410575076078451557
23402539 116 18270103729698470255
23402655 69 18268694032176827797
23552423 10 18260833674371643078
23559900 14 18271534092486545622
2748010 2 18410576145525301925
5084963 1 18202565081200682523
528886 8 18338792299844455305
> <PUBCHEM_SHAPE_MULTIPOLES>
215.29
3.83
2.04
0.57
0.42
0.25
0
-0.28
-0.01
-0.82
0.01
0
0.01
0.01
> <PUBCHEM_SHAPE_SELFOVERLAP>
469.898
> <PUBCHEM_SHAPE_VOLUME>
117.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$