89479
 OpenBabel05082101313D

 38 40  0  0  1  0  0  0  0  0999 V2000
    1.1015   -1.4080    0.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -0.7347    1.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5287    0.3579    0.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0948   -0.9856   -0.0789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9698    0.8510    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375    0.6959   -0.2502 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6092    1.3855    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.8676   -1.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -2.0663    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701    0.1794   -1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -0.3250    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -1.6069   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560   -0.5317    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587    1.9822    1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    1.4164   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223    1.6573   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416    0.1576    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068    2.2344   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699    1.8042    1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553   -0.6394   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -1.8310   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.3620    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -2.9773   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -0.2689   -2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    1.0070   -2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679   -0.0344    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406   -0.5509    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -1.4626   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -2.3970   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682    1.6552    2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209    2.8633    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964    2.3001    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    2.2463   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    0.6667   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1613    1.8062   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    2.0160    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048    1.1684   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877    2.5304   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  1  0  0  0
  4  1  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  6  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  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
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
89479

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
2 -0.57
4 0.28
6 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 5 14 15 hydrophobe
6 3 4 5 9 11 12 rings
8 1 3 4 6 7 8 10 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
00015D8700000001

>  <PUBCHEM_MMFF94_ENERGY>
56.5573

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.319

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18187071880133773909
12423570 1 9929269836374448259
12491281 212 18335711545731029024
12932764 1 18041289789443697780
13172582 1 18265900146474264105
13538477 17 18336825402433645770
13571099 52 17131262450769408768
13839132 238 18201454540218216221
144361 1 17985285202578402927
14614273 12 18333730247458347949
14787075 74 16966049094966698790
14817 1 14034958503834801615
15490181 8 18200037231048777461
15775835 57 18333739030423933365
15852999 172 18125983993568518615
16945 1 18341613689599196911
1813 80 17387420026243840618
20525323 117 18343866636506740879
21501502 16 18409729590307215305
21947302 44 17987810596182938815
22445834 79 18187077326231654146
22802520 49 17558861431884352127
2334 1 18409167739886592264
23402539 116 18201991179523859175
23419403 2 15528734299251375859
23493267 7 18200890516765596316
23559900 14 17986127227645567374
2748010 2 18126015857989059087
353137 74 18192152817865589165
5084963 1 17894912923245186443
528886 8 17346052167451068764

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
4.43
2.08
1.29
0.67
0.08
-0.37
0.77
0.62
-0.85
0.2
0.26
0.07
-0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
678.958

>  <PUBCHEM_SHAPE_VOLUME>
175.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
