351770
  -OEChem-10101916323D

 13 13  0     0  0  0  0  0  0999 V2000
    0.0344    1.2993    0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -1.1495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986    0.4885   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.0537    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876   -1.1753    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.3812   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937   -2.1316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621   -0.5283    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    0.9611   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    0.9620    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    1.4673    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -0.1867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
351770

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.08
12 0.4
13 0.4
2 -0.57
3 -0.88
4 -0.14
5 0.08
6 0.46
7 0.18
8 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 donor
3 2 3 6 cation
5 1 2 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00055E1A00000001

> <PUBCHEM_MMFF94_ENERGY>
6.0329

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410014342565629324
20096714 4 18410574010926542674
21040471 1 18410573985198930406
23552423 10 18260832626700465670
29004967 10 17967823720989418401
5460574 1 9223231844837901025

> <PUBCHEM_SHAPE_MULTIPOLES>
137.94
2.9
1.31
0.61
0.3
0.05
0
-0.52
0
-0.05
0
0.04
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
266.601

> <PUBCHEM_SHAPE_VOLUME>
86.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$