19920780
  -OEChem-04242420463D

 34 35  0     0  0  0  0  0  0999 V2000
   -0.2081   -2.3710   -0.2711 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -2.9644    0.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   -2.7923    0.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -2.6466   -1.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    0.1082   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355    1.4913    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.6212   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    0.0252   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    1.4315    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053   -0.5763   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    2.1499    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913    2.2972    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -0.6933   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    2.0780    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -0.9908    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715    2.7614   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873   -0.0349   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    1.3481    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    0.0745   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176   -1.3887   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    3.2325    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953    1.7845    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    3.1886    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -1.7417   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    3.1584    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -1.3749    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -1.7424    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675   -0.1361    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200    3.3934   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888    3.3501   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806    1.9222   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126   -0.5974   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    1.8609    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -3.9464    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19920780

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.49
10 0.14
11 -0.15
12 0.14
13 -0.15
14 -0.15
17 -0.15
18 -0.15
2 -0.68
21 0.15
24 0.15
25 0.15
3 -0.65
32 0.15
33 0.15
34 0.5
4 -0.65
5 -0.14
6 -0.14
7 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 15 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 5 6 7 8 9 11 rings
6 8 9 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
012FF78C00000001

> <PUBCHEM_MMFF94_ENERGY>
62.5536

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 17978509732860817440
1100329 8 17758957017765104355
11132069 177 18126565854241955624
11680986 33 18122629344605230259
12382932 28 18053387874860976896
12553582 1 17545601618280390674
12730499 353 18119243962017171149
13132413 78 17403466658935745037
13140716 1 17691405634620874848
13380535 76 18193831553157135165
13464514 151 17978228257868510141
13897977 150 18194681471239759885
14790565 3 15885475537652653097
15042514 8 18193841676411123170
15309172 13 18342185508807758315
15490181 7 18412536635045534522
16752209 62 18338504322371673864
16945 1 18266738176340692368
193761 8 18194403294892507883
19591789 44 18411143532216934698
20510252 161 18343586273663394368
20645476 183 18114198431715493620
20645477 70 17764859205179395349
21160774 45 18266737063986263501
21501502 16 18194114119287316299
21524375 3 18412823573078104037
22182313 1 18341906138539115526
23184049 59 18196389219246036619
2334 1 18412263943287805512
23402539 116 18199178667012467303
23419403 2 15654065099929057327
23559900 14 18271531884852191390
238 59 17395816944446325349
25 1 18121209883889999645
2748010 2 18411984637227342404
34934 24 18049998097634500728
350125 39 18409739486012715704
352729 6 18339643330550755232
559249 180 18335981979285675242
6992083 37 17837787972802432123
7364860 26 17909827630924881052
81228 2 17836916072676116921
8809292 202 18193841659573612594
90525 40 18411136935242139484

> <PUBCHEM_SHAPE_MULTIPOLES>
356.67
5.07
3.69
0.93
1.63
1.21
0.15
-2.38
-0.39
-1.4
0.47
-0.5
0.25
0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.346

> <PUBCHEM_SHAPE_VOLUME>
200.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$