66071
  -OEChem-05181316313D

 18 17  0     0  0  0  0  0  0999 V2000
    0.6311    0.3524    0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550   -0.2153   -0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150   -0.4063    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -0.5397   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091    0.5433   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    0.2655   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636   -1.0348    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -1.0670   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571    0.9647   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -1.1894    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611   -1.1788   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    1.1867   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    1.1922    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348    0.9071   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    0.9007    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -0.4046   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955   -0.7983   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8422    0.4289   -0.0753 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  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66071

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
8
10
11
16
17
2
6
15
12
3
5
13
9
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.9
17 0.36
18 0.36
2 -0.99
3 0.27
4 0.27
5 0.27
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 2 cation
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0001021700000001

> <PUBCHEM_MMFF94_ENERGY>
-9.5249

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410575063193575651
14390081 3 18342173367014593480
16714656 1 18413107255810397165
29004967 10 15719397204883575800
5460574 1 9223229645814567522

> <PUBCHEM_SHAPE_MULTIPOLES>
113.52
4.86
0.76
0.59
0
0.01
0
-0.21
-0.03
-0.03
0
-0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
190.25

> <PUBCHEM_SHAPE_VOLUME>
76.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$