76674
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.1968   -1.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    2.7509   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568   -0.8331   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    0.5491    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    1.4020    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369   -1.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796   -0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141   -2.4392   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    0.9680   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729    1.5805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -1.9743   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114   -2.6834    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879   -1.2900    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873    0.5124    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873    0.5124   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.6814    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464    3.1894   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
76674

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.28
11 0.15
12 0.15
13 0.15
2 -0.53
20 0.45
3 -0.14
4 -0.15
5 0.08
6 -0.15
7 0.08
8 -0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_CONFORMER_ID>
00012B8200000001

>  <PUBCHEM_MMFF94_ENERGY>
32.3902

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17040634990149164485
10857977 72 18340475759731765978
12716758 59 18124880049529406470
13024252 1 17603591794000972466
14128692 85 18268152135192715775
16945 1 18266459814993400422
18185500 45 18338800138244192399
193761 8 17906452126027892195
20871998 184 18273496753841224215
20871998 22 18270414878683668367
21040471 1 17834395622758332352
23552423 10 18188495666372545934
241688 4 18410572911589066561
2748010 2 18339634654711068373

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.59
2.18
0.6
1.79
1.45
0
-1.87
0
-0.81
0
-0.02
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
400.093

>  <PUBCHEM_SHAPE_VOLUME>
113.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
