61045
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0009   -2.5266   -0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.0338    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -0.0332    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.7310    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085    1.3610   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    2.0587   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324   -0.7293    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329   -0.7277   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    1.9225    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377    1.9239   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    3.1449   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312   -1.3809   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633   -1.3150    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649   -0.0176   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -1.3484    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -1.3467   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661   -0.0157    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195   -2.6753    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  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  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61045

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
10 0.15
11 0.15
12 0.15
19 0.18
2 -0.14
3 -0.14
4 0.1
5 -0.15
6 -0.15
7 -0.15
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000EE7500000001

>  <PUBCHEM_MMFF94_ENERGY>
25.7408

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14296297823215548700
16945 1 18050568439221512904
18185500 45 18266739086731054991
193761 8 17689997838671893763
21040471 1 17978510063589175397
23552423 10 17902242113216616774
241688 4 18411138004557238113
2748010 2 18409725166485911557
29004967 10 18263646332379004337
5084963 1 18202846556145712178
66348 1 18410009914211793011

>  <PUBCHEM_SHAPE_MULTIPOLES>
189.07
2.66
2.49
0.63
0
0.5
0
0.51
0
0
0
0
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
378.49

>  <PUBCHEM_SHAPE_VOLUME>
112.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
