128153
  -OEChem-10091916573D

 52 51  0     0  0  0  0  0  0999 V2000
    0.2717   -0.0188    0.7895 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -0.0761   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    1.4579    0.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878   -1.3059    0.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208   -1.6937   -0.0919 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.5662   -1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813    2.6659    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521   -2.6592    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403   -1.3187    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499    0.3431   -1.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636    1.7036   -1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    3.9029    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360    2.5380    2.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618   -2.6552   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -3.1930    1.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075    0.0882    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -2.2855   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    0.8822    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802    0.6974   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610   -0.6393   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    2.4233   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982    2.9929    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -3.3360   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226   -1.6277    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267   -0.6105   -1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    0.3476   -2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    0.5557   -2.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776    2.5072   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    0.7662   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    2.0597   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877    4.7688    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477    3.7602    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803    4.1969   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    1.8519    2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    3.5092    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.2495    2.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -3.6994   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219   -2.2506    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -2.2051   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804   -3.4798    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -4.1122    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   -2.5040    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0758   -0.0887    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.4180   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    0.8847    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -3.3339   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551   -2.1209   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912   -2.1625   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325    1.9242    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749    0.7034    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859    0.8386   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200    1.4522   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 20  3  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
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 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
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 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
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 18 49  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
128153

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.32
18 0.28
19 0.2
2 -0.38
20 0.36
3 -0.65
4 -0.65
5 -0.56
6 0.27
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
3 6 10 11 hydrophobe
3 7 12 13 hydrophobe
3 8 14 15 hydrophobe
3 9 16 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001F49900000001

> <PUBCHEM_MMFF94_ENERGY>
152.983

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18412823564577892170
12423570 1 17895193333307735532
12506688 2 18265610992322699581
12553582 1 18123746461868390083
12716301 132 17045697708524501329
12788726 201 17408225976837509213
13132413 78 18342736286829442637
14178342 30 17400909813913487794
14181834 199 18113909277094450268
14787075 74 18411976988248868628
14817 1 16306483581496976636
16945 1 18338812224356133284
17492 54 17822590381275525854
20511035 2 17761213615062462206
20600515 1 17558842693111429465
22112679 90 17983885309581101177
2334 1 18335995254217749674
23388829 49 18047486529624526012
23419403 2 17472647823798374774
23557571 272 17842275865449298142
238 59 18264776635017773923
589210 1 17979069710596623738
6443956 14 18410856517122880245
7364860 26 18269834379656931553
81228 2 17254836369816534843

> <PUBCHEM_SHAPE_MULTIPOLES>
394.63
4.89
4.36
1.57
3.45
1.24
-0.04
-4.02
0.98
-0.27
-1.44
-0.34
0.86
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
748.152

> <PUBCHEM_SHAPE_VOLUME>
244.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$