107712
  -OEChem-09032120243D

 14 14  0     1  0  0  0  0  0999 V2000
   -1.1963   -1.3363    0.1917 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.4964   -0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299    1.3336    0.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    0.7092   -0.3894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8343    1.2657    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404    0.2859   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554   -0.7616   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    0.8211   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    2.2649   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    1.3602    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372    0.4423    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046    0.3491   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139    2.3357    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    0.9745   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107712

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.37
13 0.36
14 0.36
2 -0.57
3 -0.99
4 0.33
6 0.23
7 0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 cation
1 3 donor
5 1 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0001A4C000000001

> <PUBCHEM_MMFF94_ENERGY>
0.4234

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17688881155822988180
18185500 45 17761211012259273363
20096714 4 18411141303271241821
21040471 1 18409171047180306157
23552423 10 18188495795120954902
29004967 10 17831310401768181003

> <PUBCHEM_SHAPE_MULTIPOLES>
137.06
2.1
1.77
0.65
0.08
0.31
-0.01
-0.16
0.06
-0.19
0.09
0.04
-0.02
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
257.417

> <PUBCHEM_SHAPE_VOLUME>
87.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$