75192
  -OEChem-05062408493D

 31 31  0     0  0  0  0  0  0999 V2000
   -0.0345    1.4475    2.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438   -0.4942   -2.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162    0.2197   -0.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    0.7431    0.9132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303   -0.2275   -1.2089 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490   -0.0526    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    0.5655    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -1.4437    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    0.8044    1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445   -0.2557   -1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    1.9872   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356   -2.3658    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547    2.5909   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -3.7469    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913    0.2283   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -0.0003   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553    0.5716    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -1.8942    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803   -1.3578    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    2.0124   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    2.6413    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -2.5100   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582   -1.9905   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    1.1919    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -0.4941   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    2.6271    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667    2.0092   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847    3.6133   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -3.6941    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400   -4.2103    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -4.4007    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 15  2  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75192

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
4
3
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.57
15 0.69
2 -0.57
24 0.37
25 0.37
3 -0.57
4 -0.49
5 -0.49
6 0.12
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 4 5 6 9 10 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
5

> <PUBCHEM_CONFORMER_ID>
000125B800000001

> <PUBCHEM_MMFF94_ENERGY>
33.9529

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.636

> <PUBCHEM_SHAPE_FINGERPRINT>
12119455 92 17604973991844538388
12423570 1 11506206524043473911
13024252 1 13626026176284753260
14817 1 14153449439885660182
16945 1 18336826403113364547
19765921 60 18271812387979636057
20473742 2 18041267812333193518
20645476 183 18123185977010204652
20820808 20 18338795727349917193
21524375 3 18200317739600363532
22344851 12 14603266754932328333
23419403 2 17680184890910348970
430814 3 18266445688851414293
81228 2 10949288118045392046

> <PUBCHEM_SHAPE_MULTIPOLES>
281.12
3.54
3.19
1.52
1.23
4.14
-0.03
-3.01
-0.75
-2.66
0.63
0.18
-0.29
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
569.439

> <PUBCHEM_SHAPE_VOLUME>
162

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$