156391
  -OEChem-05142411123D

 31 32  0     1  0  0  0  0  0999 V2000
   -4.6881   -0.1815   -0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783    0.7631   -0.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    1.2333   -1.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415   -0.3998    0.3840 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6726   -0.5832    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    0.3324    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939   -0.9290   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050    0.4888    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -1.8237   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060   -1.9969   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5460   -0.0026    1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    1.4004    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -1.0854   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472   -0.0133   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    0.6153   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    1.2271    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5181    0.9551   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -1.3498    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    1.4581    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297   -2.6692   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -2.9753   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -0.0263    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    1.0106    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108   -0.6925    2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955    2.3786    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904   -2.0491   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    2.1010    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377    1.4135   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5525    0.6414   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049    1.7622   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4576    1.2902    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156391

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
11
9
3
7
8
2
10
12
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
12 -0.15
13 -0.15
14 0.08
15 0.66
16 -0.15
17 0.28
19 0.15
2 -0.65
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
28 0.5
3 -0.57
4 0.2
5 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000262E700000001

> <PUBCHEM_MMFF94_ENERGY>
54.4823

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.606

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17530686519848622396
10498660 4 18342177721948232560
11132069 177 18343576348172853315
12236239 1 18186237351124666464
12390115 104 17702679735395778745
12403814 3 17894342281406219573
12670546 56 16153979154371755349
13380535 76 18411700976133487467
13538477 17 18261668294197614426
13583140 156 16877951567636444137
13760787 19 17967249827396289859
14289901 80 15647054884494265678
14911166 2 18059858380378425228
14993402 34 18409732876015394484
15196674 1 18341894044143532623
15342168 16 16516544350845022524
15536298 74 18129943364736268759
16945 1 18272085032498252907
1813 80 17606388853779534514
18186145 218 17275385408599306986
19784866 240 12966864428933182764
20645476 183 18188211021620287086
21501502 16 18055919792679200955
21524375 3 18410856546997916074
23048698 100 17531243946310460504
23366157 5 18046918073507986415
23402539 116 18272083924412229350
23402655 69 18129655306334010885
23557571 272 17988650760695872031
23559900 14 18202290208211133390
2748010 2 18126004862698766519
296302 2 17603587430609572867
3060560 45 16773793684454724350
3071541 37 18340770342753816327
350125 39 18196937664952474094
4072396 5 18338218380818899315
4340502 62 17095247991073946443
4409770 3 15954137109249230518
449060 62 18341614780679405491
474 4 17531253906513979044
4990 188 17060623286797394653
5104073 3 18270962315869098171
537710 114 18412545405405812713
57096353 35 18273206487583137575
58051976 378 18342742900936484973
633830 44 17632568370752788161
69090 78 17060329747373724111
7364860 26 17914895340258262262
8272917 22 17530961346142229594

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
9.38
1.62
0.99
3.21
0.53
0.15
-3.52
-0.67
0.21
-0.17
-1.2
-0.2
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
715.958

> <PUBCHEM_SHAPE_VOLUME>
183.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$