817251
  -OEChem-12282220483D

 19 19  0     0  0  0  0  0  0999 V2000
    1.2035   -0.6910   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062   -0.6863   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    0.6577   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    0.6622    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    1.3950    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026   -1.2902   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    1.3623    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788    1.3716   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -2.7812    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.4783    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801    1.9890    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136    0.6475   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    1.9912   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110    0.6598    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    2.0007    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723    1.9986   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595   -3.1667   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084   -3.1741   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -3.1497    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
817251

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.15
2 -0.62
3 0.17
4 0.17
5 -0.15
6 0.48
7 0.14
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 1 2 6 cation
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>
000C786300000001

> <PUBCHEM_MMFF94_ENERGY>
18.353

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10907711176567550572
16945 1 18050287260602612544
18185500 45 17402614043613508911
20871998 184 17767975590177251302
21040471 1 18410575123465750464
23552423 10 18123190104426088917
23552449 1 17763179541736614700
241688 4 16897364209707273664
2748010 2 18409736157301641959
29004967 10 17832148216843858217

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
2.62
2.55
0.6
0.02
2.04
0
-1.94
0
-0.02
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
355.549

> <PUBCHEM_SHAPE_VOLUME>
102.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$