575451
 OpenBabel05082101313D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.5648   -1.4428   -0.0792 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -0.0049   -0.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333    1.1317   -0.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344    0.0084   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723   -0.5069    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556    0.8343    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   -0.0198    0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316   -0.9660    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    1.6431    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -0.9366    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.0088    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964    0.8596    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
575451

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.08
2 -0.34
3 -0.57
4 0.44
5 -0.11
6 0.08
7 0.28
8 0.15
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
0008C7DB00000003

>  <PUBCHEM_MMFF94_ENERGY>
13.3927

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18341890856855559020
21040471 1 18267582597007193772
29004967 10 18261394420764079674

>  <PUBCHEM_SHAPE_MULTIPOLES>
137.06
2.95
1.26
0.71
1.59
0.22
0.03
-0.08
0.54
-0.49
-0.02
0.13
0.03
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
261.913

>  <PUBCHEM_SHAPE_VOLUME>
86.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
