54191797
  -OEChem-04242403363D

 31 32  0     1  0  0  0  0  0999 V2000
   -1.3884   -3.3725    0.6840 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137   -1.2184    0.4364 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058    2.4010    2.4741 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835    1.0436    0.1949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8962    0.0662    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545    0.5167   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928    0.4080   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181    1.9439   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -0.4108   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    0.2208   -1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    0.0004    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    2.1765   -2.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378   -1.7417    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445   -2.0911    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    1.8071    1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908   -0.3740   -1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686   -0.5943    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.7815   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523    1.7946   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712    2.2328   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    2.6456   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952   -0.1101   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    0.5312   -2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789    0.1099    1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035    1.9148   -2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513    3.2304   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411    1.5775   -2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291   -2.4817   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811   -0.5205   -2.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295   -0.9165    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949   -1.2459   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  3  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 10 16  1  0  0  0  0
 10 23  1  0  0  0  0
 11 17  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54191797

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
16
8
7
14
17
9
5
12
11
20
21
6
18
15
4
1
3
19
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 -0.15
11 -0.15
13 -0.15
14 0.5
15 0.36
16 -0.15
17 -0.15
18 -0.15
2 -0.62
22 0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.56
30 0.15
31 0.15
4 0.49
5 0.17
6 -0.14
7 -0.14
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
6 2 5 6 9 13 14 rings
6 7 10 11 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
033AE6B500000002

> <PUBCHEM_MMFF94_ENERGY>
44.717

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 17060622213556671914
11578080 2 16953617763475014172
11582403 64 16330111055712404393
12363563 72 17703794708393512900
12500047 106 18261947449807316406
12532896 13 17196595307333369544
12592029 89 17461169759390045313
12714826 92 18335995232552599979
12759256 9 17131254896154355672
13083527 12 17196259234700658830
13296908 3 17989205945353196382
14115302 16 18334863822302878390
15852999 172 18195528099693707198
16752209 62 18188195555537817823
16945 1 18334017206818151487
18186145 218 18339357461854051812
19868273 293 17968374550502945493
20645476 183 17895196549821430663
20871999 31 18409453578597620228
22112679 90 16589400069717925856
23419403 2 18058144280453440257
23526113 38 18058711568355186784
23557571 272 18189608530689661485
23559900 14 18341887438947951330
23598291 2 17023454232154750162
2748010 2 17905037402671573379
298252 57 17532369760075792613
3082319 5 17458348558750878054
31174 14 17699569444079665547
3286 77 17916586582783795567
77492 1 17095238099226147460
81228 2 17630622119424039384
90525 40 17822572698852794391

> <PUBCHEM_SHAPE_MULTIPOLES>
353.2
6.04
2.63
1.72
3.64
0.95
-0.1
1.28
2.23
-2.64
-0.7
0.52
-1.31
1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
754.763

> <PUBCHEM_SHAPE_VOLUME>
195.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$