5281519
 OpenBabel05082101313D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -1.0484    0.5482   -1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -0.4806   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460    1.8915   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -1.7286   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869    1.7742    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -0.5804    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0509    0.8153    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -1.4186    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454   -0.3199    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270   -1.3842    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437    1.3310   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    2.0747    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -2.0720   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875    0.8981   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038   -1.3487    1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441    0.0925   -2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256    0.7509   -2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424    2.3967   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    2.5639   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -2.1690   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -2.5165    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -0.4334    1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888   -1.1170    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758    0.7400   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863    1.5342    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -0.9028    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782    1.1601   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211    1.4542    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    3.1252    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758    1.9037    2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380   -1.3229   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -2.7445   -1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -2.6791   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6302    0.5961   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576    1.5422    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304    1.5041   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -0.9516    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412   -2.2334    0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806   -1.6403    1.8657 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 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 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
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 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281519

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.14
10 -0.29
11 -0.29
12 0.14
13 0.14
14 0.14
15 0.14
2 -0.28
26 0.15
27 0.15
3 0.14
4 0.28
5 -0.28
6 0.14
7 0.14
8 -0.28
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 9 14 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005096EF00000004

>  <PUBCHEM_MMFF94_ENERGY>
35.7714

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18199757937910574856
10980938 120 18340773731503728507
11067466 332 18114751528834414246
11086676 242 18260822679255281248
11132069 177 18341037614658274850
12382932 28 18411694396121783624
12696612 119 18261391208160372598
12716301 132 17316167295843959413
14251717 144 18410845573625370535
14251745 187 18260821609877256081
14817 1 17123140229589409820
15001771 113 18125726682120246828
15775835 57 18267304420401927056
16945 1 18200594812256214013
17844478 74 18040715870133025511
19766037 51 18267039262106382990
20201158 50 18335132068595772346
20511035 2 17904199579016108298
20588541 1 18409731806784802502
22721475 48 18335414647347449140
22802520 49 17409647645472418190
2334 1 18409165510861817223
23419403 2 12419282044031422932
23463225 33 18187643651823466021
23559900 14 17117753654329618342
2748010 2 18193824960450654548
568465 68 18340763844510138632
598444 67 18117274757749013341
63268167 104 18413390951279964233
66348 1 17617929236864836422
81228 2 17835808495126178242

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5
2.5
1.23
2.18
0.18
-0.02
-0.89
-0.81
-0.73
-0.03
0
0.14
0.69

>  <PUBCHEM_SHAPE_SELFOVERLAP>
606.517

>  <PUBCHEM_SHAPE_VOLUME>
182

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
