9237
  -OEChem-12171809303D

 20 21  0     0  0  0  0  0  0999 V2000
    1.3019   -0.0002    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    0.0001   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -1.3079   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695    1.0366   -0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    0.2711    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692   -1.3079   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    1.0365   -0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695    0.2716    1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471   -2.1001    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -1.5382   -1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    0.8628   -1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472    2.0212   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    1.2371    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464   -0.4831    2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   -1.5388   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -2.0998    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470    2.0211   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464    0.8621   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -0.4822    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    1.2380    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9237

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.81
2 -0.81
3 0.27
4 0.27
5 0.27
6 0.27
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 2 cation
8 1 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0000241500000001

> <PUBCHEM_MMFF94_ENERGY>
23.5524

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.234

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9187597454655140265
13024252 1 10872469449517382308
137420 1 15230263247786650990
21040471 1 12056372348426081432
29004967 10 17467682188241557978
5943 1 9819237485761278697

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
1.41
1.36
1.36
0
0.13
-0.51
0
0
0
0.51
0
-0.13
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
316.394

> <PUBCHEM_SHAPE_VOLUME>
87

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$