3000518
  -OEChem-09272321053D

 44 47  0     1  0  0  0  0  0999 V2000
   -0.6267    0.5254    1.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502    0.9252   -1.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    1.9447   -0.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874    1.6091    1.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213    1.3185   -1.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -0.1499    0.4100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7346   -1.5371    0.3620 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4858   -0.3014    0.7793 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0279   -2.5795   -0.4977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1676    0.6833   -0.8883 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1955   -1.3534   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758    1.0904    0.7637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2192   -1.4573   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831   -2.6964   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    1.1025    0.0181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9894   -0.2207    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047    1.8625   -0.5375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6183   -3.9697   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705    1.0267    1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548    2.1772   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486   -1.9150    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406   -0.6577    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -2.2472   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    0.1404   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206   -1.5046    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695   -1.0594   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    1.6695    1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -2.3436    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877   -1.5077   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -3.4087   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -3.0943    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9818   -0.2792   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -0.2671    1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    2.8910   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -4.3280    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084   -3.9657   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -4.6969   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470    0.5427    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    2.0366    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    0.4785    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697    3.1240   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    1.9006   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742    2.3674    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    0.6084   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3000518

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.28
10 0.56
15 0.56
17 0.56
2 -0.56
3 -0.56
4 -0.28
44 0.4
5 -0.68
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 5 donor
6 3 6 8 10 12 17 rings
6 6 7 8 9 11 14 rings
9 1 2 4 6 7 10 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
002DC8C600000001

> <PUBCHEM_MMFF94_ENERGY>
76.1494

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.688

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17762063533102908286
10863032 1 18341888554710955361
10948715 1 18341884186703017008
10967382 1 17906733596619886843
11370993 70 18341035363684182545
11578080 2 12561642621897608205
11680986 33 18338235955630025475
12423570 1 9773080189670124907
12524768 44 18047184146826263155
12553582 1 17185879935155393610
13027679 85 17476361595645048118
13132413 78 17120580506327231465
13140716 1 18337950065432157523
13172582 1 18188201005576815088
144361 1 18041296429542076772
14787075 74 17630029693104485201
14817 1 11483627705048784082
15309172 13 18410300232621098857
16752209 62 18265897041138965215
16945 1 18194402414345077847
19591789 44 18410577258397234766
19868273 325 17402337460536113070
20510252 161 18127413568800733200
20588541 1 17833551197754730651
20905425 154 18198911498751888854
22112679 90 17689715685143390362
22149856 69 18340217285523939225
22802520 49 16896227319058280606
2334 1 18410012139094523075
23419403 2 16255829999927799034
23557571 272 17479745261513162560
238 59 17324884138044810597
2748010 2 18337112271868213687
350125 39 18411429392434564235
6992083 37 18116132528429486032
7364860 26 18197775492649120841
81228 2 17620483840283723322
84936 182 17987222335929876384
90525 40 18262801894553245484

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
4.42
3.54
1.15
0.1
3.43
0.05
-2.64
-0.46
-0.35
0.72
0.37
-0.46
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.83

> <PUBCHEM_SHAPE_VOLUME>
202.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$