61109
 OpenBabel05082101303D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.0133   -1.9129    0.0025 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668   -0.3409    1.0754 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210   -0.3247   -1.0993 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -1.9262    0.0014 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   -0.3161    1.0912 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256   -0.3160   -1.0885 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    2.2515    0.0022 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587    2.2574    0.0046 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    0.2246    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686   -0.5785    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -0.5847    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    1.5665    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61109

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.34
10 1.16
11 1.16
12 0.3
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.15
8 -0.15
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000EEB500000001

>  <PUBCHEM_MMFF94_ENERGY>
7.9013

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11279533916969603058
16945 1 18410856563940129062
18185500 45 18411421738697347599
21040471 1 17690280404681125856
241688 4 17979627940349195427
24536 1 17986959750261102035
2748010 2 18123470470984602662
29004967 10 18408045112729128515

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.76
2.39
2.14
0.86
0.02
0.9
0.01
-0.48
-0.01
-0.01
0
0
-0.11
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
387.541

>  <PUBCHEM_SHAPE_VOLUME>
109.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
