111255
 OpenBabel05082101313D

 36 37  0  0  1  0  0  0  0  0999 V2000
    1.3142   -1.0350    0.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908    0.5180   -0.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -0.1663    0.8234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7283   -0.4261   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    0.9242   -1.0897 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5327    0.1306    0.3062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4613    1.2095    1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    0.8394   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    1.9601   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -1.2348    1.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913   -1.6631   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547   -0.5554   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.7283   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    0.2273    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571    1.1485   -2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055    0.7835    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632    1.7471    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995    1.1060    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217    0.2938   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7335    1.8330   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501    2.2373   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    2.8818   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -1.3713    2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -2.2027    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877   -0.9587    2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -1.7150   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399   -1.6872   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948   -2.5845   -0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120   -1.5042    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106    0.2351    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -0.5352   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360   -1.6667   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -0.3544   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   -0.2065    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383    1.1970    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    0.9306   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  6  0  0  0
  6  8  1  0  0  0  0
  6 16  1  1  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 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 14  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
M  END
>  <PUBCHEM_COMPOUND_CID>
111255

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
13 0.28
14 0.28
2 -0.68
36 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 2 donor
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0001B29700000002

>  <PUBCHEM_MMFF94_ENERGY>
69.598

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
12173636 292 17845371059469893140
12423570 1 14611141225846708509
12491281 212 18199753539869254128
13024252 1 17676488345654908673
15775835 57 18263361400016884716
16945 1 18267845290144686111
187816 3 17821720667699202247
20525323 117 18260548905228817436
20645464 45 18041849402534337370
20653085 51 18126571106712638792
21339142 149 18334857220742933304
21524375 3 17541664911065348021
22344851 12 8826269007574723319
23236772 104 18334009463039596225
23402539 116 17749377196063601503
23419403 2 17537161715528192491
369184 2 17917711258039448308
5084963 1 18260831440999166221
68250623 7 17974284318624022003

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.91
1.59
1.4
6.79
0.17
0.38
0.2
-0.31
-0.85
-0.08
-0.63
-0.26
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
572.247

>  <PUBCHEM_SHAPE_VOLUME>
165.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
