81221
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.2204   -0.4642    0.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060    0.9435    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827   -0.0642   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -0.3206    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    1.0716   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135   -1.3282    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   -1.4564    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    2.1697    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571    0.0715   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018   -0.6226   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199    2.0557   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337   -2.2207    0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018   -2.4442    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261    2.1095    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408    2.3053   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649    3.0663    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998    0.9274   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -0.8166   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415    0.2097    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659    0.2255   -1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361   -1.5544   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549   -0.6719   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
81221

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 0.28
11 0.15
12 0.15
13 0.15
2 -0.14
3 -0.14
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00013D4500000002

>  <PUBCHEM_MMFF94_ENERGY>
35.2939

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18263355911159561173
12032990 46 18411426076719961003
12423570 1 13943284002758968795
13380535 21 18048330117094200417
13380535 76 18050274070742352336
14128692 85 18342459274186355652
14911166 2 18409728448078120863
15310529 11 16588019082886222107
16945 1 18409443670250440835
193761 8 17977665642848470267
21040471 1 18120650503075006417
21293036 1 18335424560189932254
23402655 69 18049982434875723125
23552423 10 18117276067313228726
241688 4 17907862803508882563
2748010 2 18192428795405415231
5084963 1 18202560683423034369

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.94
1.77
0.7
0.53
0.62
0.04
-0.54
0.82
-0.48
-0.1
-0.16
-0.05
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
408.675

>  <PUBCHEM_SHAPE_VOLUME>
118

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
