106672
 OpenBabel05082101313D

 32 33  0  0  1  0  0  0  0  0999 V2000
   -1.8180    0.0614    1.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    0.9858    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588   -0.2203    0.0688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0609   -1.1610   -0.8107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4815    0.3275   -0.6875 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4126   -1.0154   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -1.2445    1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -1.8446    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    0.5489   -0.0466 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4867    1.6183    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382    2.1005   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518   -0.1569   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076    0.0772    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -1.7293   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    0.7198   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385   -1.9745   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657   -0.4654   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -0.8266    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089   -2.0268    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -2.9182    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -1.8056    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    1.6222   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    0.9312    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    2.0409    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284    2.4450    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766    1.7458   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    2.9239   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    2.5098   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -1.2461   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264    0.0912   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635    0.1393   -1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918    0.2292    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  6  0  0  0
  5  9  1  0  0  0  0
  5 15  1  6  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  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  1  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
M  END
>  <PUBCHEM_COMPOUND_CID>
106672

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
5
6
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
32 0.4
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
0001A0B000000005

>  <PUBCHEM_MMFF94_ENERGY>
57.1011

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17753887530373778300
12326174 3 18410854334873260030
12423570 1 8639379243676030418
13024252 1 16459338616024929946
137420 1 10943358086574697764
14817 1 9794276505979071184
16945 1 18335434464511097782
20653091 64 18410572872981826849
21040471 1 18050839215339665909
23419403 2 17038736490187378910
241688 4 17836942096083488134
2748010 2 18046636864734170182
29004967 10 18041283140797166416
4369600 1 18265625290147768630
5084963 1 18339634663285113805
54276843 12 17912395067763758580
68250623 7 18048885379341174030

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
2.68
1.96
1.35
2.23
0.32
-0.19
0.04
0.33
-0.9
-0.07
-0.15
0.05
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
502.802

>  <PUBCHEM_SHAPE_VOLUME>
143.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
