17696
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.5312   -1.3609    0.1402 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749   -0.2641   -1.4186 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    1.1603    1.1683 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973   -1.6000   -0.3943 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6471    0.4237    0.5024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9669    1.1552   -0.2795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1103   -2.0446    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    1.2086   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    1.3218    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421   -2.4541   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    0.4872    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    2.0397   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -1.3111    1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -2.2612    0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359   -2.9711    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409    0.8170   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    1.1778   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875    2.2615   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516    0.4763    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    2.2323    0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956    1.4220   -0.6530 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  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  6  0  0  0
  5  8  1  0  0  0  0
  5 11  1  1  0  0  0
  6  9  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17696

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
3
2
7
8
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
2 -0.46
3 -0.46
4 0.46
5 0.46
6 0.46

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

>  <PUBCHEM_CONFORMER_ID>
0000452000000006

>  <PUBCHEM_MMFF94_ENERGY>
24.3976

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15478128258760080404
14817 1 8205445481993630893
15775835 57 18059001783622123001
16945 1 18265619968540643051
17834069 17 18266479636494402985
18185500 45 17478875104816482814
21040471 1 18341322336335017968
21922407 69 15794506042335686504
23235685 24 18339354154818573360
23552423 10 17835523726194797265
241688 4 17981010086605440258
29004967 10 17541662716320579441
5084963 1 18125997170259299989
528862 383 18191300477173444296
66348 1 18196076966143142856
68250623 7 18201715124679890079

>  <PUBCHEM_SHAPE_MULTIPOLES>
196.76
2.69
2.25
1.22
0.01
0.85
0.13
-1.05
0.13
-0.18
-0.36
-0.13
-0.03
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
332.554

>  <PUBCHEM_SHAPE_VOLUME>
132.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
