132317391
  -OEChem-06192423293D

 29 30  0     0  0  0  0  0  0999 V2000
   -3.1608    1.1549    0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    1.6598   -0.1218 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    1.6464    0.5378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491   -0.7410    0.7908 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871   -0.4499    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    0.4330   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221    0.3614    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751   -0.0568    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -1.8123    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418    0.0322   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    2.9125   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -2.2355   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -1.3273   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142   -0.0627    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8914   -0.9939   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8854   -0.5210   -1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -0.7481    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    0.8039    2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765   -2.5291    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7358   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    2.8216   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    3.7159   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171    3.1137   -0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943   -3.2863   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853   -1.6821   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -1.7546    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163   -2.0620   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5208   -1.2068   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0942    0.5387   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317391

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
30
14
29
26
25
23
19
28
31
33
7
15
27
22
5
18
16
9
32
21
4
11
2
6
8
12
20
13
10
24
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 -0.15
11 0.26
12 -0.15
13 -0.15
14 0.62
15 -0.14
16 -0.3
19 0.15
2 0.31
20 0.15
24 0.15
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.71
4 -0.73
6 -0.15
7 0.11
8 0.48
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 3 acceptor
1 4 donor
5 2 3 5 6 7 rings
6 5 6 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
12

> <PUBCHEM_CONFORMER_ID>
07E300CF00000001

> <PUBCHEM_MMFF94_ENERGY>
25.0296

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.537

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16081356428906188175
11221954 11 13698729149183161126
11578080 2 17774706572460925801
116883 192 17834681487402759278
11806522 49 18131349709201853714
12390115 104 9293559942047105498
12730499 353 17894915157177105787
13083527 12 18118104902303867658
14250199 8 18334295400856735437
14252887 29 12391520805827936807
14576447 43 18343300366375236662
15210252 30 16298663889354898805
15477762 27 18412825793629092950
15757776 16 18412266099604000682
16945 1 18264795258032632920
1798214 20 18202557363482302215
18186145 218 17675927594956825753
18915474 69 17988920123985971335
200 152 18339086982304679858
20233049 118 14129055928336115334
20626108 58 18269255898870224771
20645477 70 18411701032268534871
20671657 53 18340208492364425974
21065199 12 10447656816099118567
21256008 61 18343019995273361310
21634736 98 18342458183296616446
22112679 90 17344938302116664065
221357 26 18261664888547031477
221490 88 18264779928836002115
22646028 28 17418093217697270951
22802520 49 18041290936400490961
232386 152 16702294672404334103
23402539 116 18339925888360235030
23402655 69 18335702676850571845
23419403 2 15218305784399720984
23598291 2 18201731647529892689
25 1 17749680588300608939
251288 83 13110951059417812775
2748010 2 17760397739133056456
2838139 119 15503809483716456126
3009799 131 18040431062953010478
3060560 45 18335414690418733886
3082319 5 18412824694618391187
5281201 14 18261387863018983933
6049 1 17532395212320527353
6338986 31 18193838141779411794
81228 2 17830188904656699072
93112 12 18408603686522357631

> <PUBCHEM_SHAPE_MULTIPOLES>
308.46
7.5
2.31
1.18
8.71
1.05
-0.08
-2.54
3.89
-2.36
0.34
0.65
-0.08
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.357

> <PUBCHEM_SHAPE_VOLUME>
174.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
