111044
 OpenBabel05082101313D

 35 36  0  0  1  0  0  0  0  0999 V2000
   -0.3911    0.0276   -2.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    1.0295    0.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0023   -0.3134   -0.7821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1572   -1.2379   -0.2662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1491    1.6871    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357    0.7932    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418   -1.0696   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310   -0.4366    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608    0.7271    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727    0.1048    1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063   -1.2049    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622    2.0823   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -2.1891    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -1.8996   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040    2.1260   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849    2.5222    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    0.2013    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    1.7517    1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -0.5585   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562   -2.0652   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -1.0898    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.0483   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982    1.2649    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154    0.3648    1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735   -0.0882    2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389    0.7701    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949   -1.5833    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   -1.9545    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    2.9864   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    1.7059   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    2.3935   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798   -1.6731    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330   -2.7510    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -2.9378    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -0.7904   -2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  6  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  6  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  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 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111044

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
3 0.28
35 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
6 2 3 4 5 8 9 rings
6 2 3 6 7 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
0001B1C400000002

>  <PUBCHEM_MMFF94_ENERGY>
41.5972

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.34

>  <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 16165831142347827523
12423570 1 16593112957064697711
13024252 1 14130172916333374936
137420 1 14964193988149230380
141345 1 11582371227813502244
144361 1 17629515048363242805
14817 1 13971120012242873702
15557651 10 17767678356770430460
16945 1 17772472291728409088
20511035 2 18059584597798937493
20653091 64 18189343539770701819
21922407 69 17900546979671194025
23419403 2 15325236674244723433
241688 4 18267588996318567467
2748010 2 18123192307517289487
5084963 1 18272938180701986009
68250623 7 18046366380863716848

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
2.84
2.07
1.43
0.06
0.03
0.37
-0.35
-0.83
0.08
-0.1
-0.19
0.07
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
531.419

>  <PUBCHEM_SHAPE_VOLUME>
151.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
