83763
  -OEChem-10271500313D

 31 31  0     0  0  0  0  0  0999 V2000
    3.9807   -0.6973   -0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357    0.0026    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918    0.2585   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831   -1.1957   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    1.3189   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -1.0582    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    1.4567    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650   -0.1342   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205    0.3956    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017   -1.4237    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021    1.0767    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    0.0196    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    0.2316   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -1.2971   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -2.1305    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538    2.1840    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    1.3803   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -1.1128    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363   -1.9146   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627    2.3829   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584    1.5513    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587   -0.1798   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516    0.3833    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    1.3245   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102   -1.5138    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2697   -1.4506   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -2.3113   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240    1.2804    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608    0.9071   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140    1.9775   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -0.6509   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 31  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  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
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83763

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
31 0.4
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 8 10 11 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0001473300000001

> <PUBCHEM_MMFF94_ENERGY>
16.9909

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18060138751743693790
10857977 72 18337944683916970881
11062470 55 18412543197607908713
11132069 177 18411131429088791360
12032990 46 18411142450048842710
12932764 1 17023172838576670045
13380535 76 18411699847015686799
14325111 11 18410855490235293280
14993402 34 18412821404114422911
15775835 57 18335421240306734841
16945 1 18261383425690149189
18186145 218 17821725048502423828
193761 8 17618503181792065108
19422 9 18334300897945180980
20201158 50 18409165493787540399
23235685 24 18410568470434665504
23380061 330 18341890826780329495
23402539 116 18201709644354023502
23402655 69 18197200483314275853
23463225 33 18335700524945083038
23552423 10 18260547878758046477
23559900 14 18413670202355022414
2748010 2 18193552491788332717
3312278 4 18410576162990066217
5084963 1 18337954605391729273
528886 8 18411131416356779337
53655031 270 18338798905620168656
53812653 166 18341608204968320585
8809292 202 18042691774502322331

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.93
1.56
0.66
1.18
0.06
0
-0.66
0.14
-0.52
0.03
-0.02
0
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
424.333

> <PUBCHEM_SHAPE_VOLUME>
134.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
