610072
  -OEChem-03252315053D

 42 44  0     1  0  0  0  0  0999 V2000
   -0.8656    0.6645    2.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    1.1992   -0.1319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2840    0.0973    0.9148 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0057    0.3798   -1.0298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2560   -0.9610    0.2851 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0102   -0.2829   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377   -0.4556    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -0.6876   -1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -1.6104   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592    1.7531   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879   -0.2604   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134    0.8040   -1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535    2.4553    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   -2.0822    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -1.6286   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478    0.6155    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    1.0406   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766    0.0872    2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -1.4993    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -1.3011   -2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -0.1872   -2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412   -2.0231   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679   -2.4891   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    2.2562   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035    2.5416   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    0.1964    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   -0.9954   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923    0.3377   -2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3420    1.3827   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    2.2286    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    3.0520   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970    3.1066    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -2.7862    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454   -2.6634    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -1.6758    2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193   -2.4501   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157   -1.5385   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983   -1.9516    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    0.2362    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932    0.6255   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267    1.6578    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010    1.1983    2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
610072

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
3 0.28
42 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
00094F1800000001

> <PUBCHEM_MMFF94_ENERGY>
90.2864

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.868

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 16805880684959003237
10863032 1 18336537222975868079
10948715 1 18117264878918388533
12138202 97 18114451310319743622
12423570 1 13282846233128830370
12491281 212 17532374158069302948
12716758 59 18188489068933104926
12808571 1 12901546810454421559
13024252 1 16805325483105465252
144361 1 17842256336327935669
14817 1 10821072752622448833
15557651 10 17628882734814650013
16945 1 18199446883446331501
22802520 49 18190736629883042451
23419403 2 17986098845794481593
23559900 14 18335130944263919810
2748010 2 18342461426281579646
296302 2 18341894129731557760
369184 2 18408321064604548230
5084963 1 17700681870742607238
528886 8 18115013203705948106
54276843 12 17700157648440754594

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.39
2.1
1.58
1.33
0.28
0.13
-0.38
-0.22
-0.25
0.17
-0.32
-0.19
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
688.728

> <PUBCHEM_SHAPE_VOLUME>
181.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$