637986
  -OEChem-05042413543D

 24 25  0     1  0  0  0  0  0999 V2000
    0.8062    0.0003   -0.8017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -1.1513   -0.0563 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2653    1.1514   -0.0554 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4272   -0.7658    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    0.7646    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192   -1.2722   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189    1.2726   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194    0.0002   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659    0.0001   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757   -2.0911   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    2.0912   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -1.1313    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -1.1734    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    1.1724    2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    1.1293    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801   -2.1231    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -1.4836   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844    1.4846   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798    2.1234    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603    0.0004   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987    0.0000    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    0.8789   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182   -0.8782   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -0.0004    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637986

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.81
2 0.27
3 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0009BC2200000001

> <PUBCHEM_MMFF94_ENERGY>
14.4094

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17189816182244550267
13024252 1 16734701733987484430
137420 1 14756810169401270258
16945 1 18410864260526701006
20653085 51 18044685051543936228
21040471 1 18195227941609128517
241688 4 18194683889490548139
29004967 10 16343989104357209102
369184 2 18338250318422292676
5084963 1 15140970602924994502
5943 1 11204097502261599552

> <PUBCHEM_SHAPE_MULTIPOLES>
180.23
2.11
1.41
1.26
0.07
0
0.47
0
-0.73
-0.3
0
0.42
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
369.403

> <PUBCHEM_SHAPE_VOLUME>
105.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$