61252
 OpenBabel05082101303D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.6650    0.8016   -0.1439 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    0.0067    0.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -1.2166   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -0.9274    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603    1.3078    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521    0.0278   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -2.0705    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178   -1.4190   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969   -1.0364    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093   -1.5850   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    1.9749   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049    1.7848    1.0249 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  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61252

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
2 -0.57
3 0.06
4 0.23
5 0.29
6 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000EF4400000001

>  <PUBCHEM_MMFF94_ENERGY>
3.274

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9511159863876562786
16714656 1 18339651126137456428
20096714 4 18339363079644426964
21040471 1 18339360893474509228
29004967 10 18113907064938444201
5943 1 17483912212517806110

>  <PUBCHEM_SHAPE_MULTIPOLES>
121.46
2.11
1.43
0.65
0.33
0.04
-0.01
-0.18
0.04
-0.3
-0.01
-0.07
0.01
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
223.591

>  <PUBCHEM_SHAPE_VOLUME>
78.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
