61237
  -OEChem-10201915423D

 14 13  0     0  0  0  0  0  0999 V2000
    0.9313   -0.0232   -0.3141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -0.1739   -0.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    0.7823    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   -1.3979    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485    0.5659   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488    0.2469    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697    1.8068   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    0.8478    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319   -1.9135   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901   -1.4492    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.9850   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -0.0093   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    0.6062    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    1.5836   -0.4804 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  5  1  0  0  0  0
  2  6  3  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  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
  5 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61237

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.81
2 -0.56
3 0.47
4 0.27
5 0.27
6 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 cation
1 2 acceptor

> <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>
0000EF3500000001

> <PUBCHEM_MMFF94_ENERGY>
10.2778

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8142074369170329705
16714656 1 17561085825459077821
20096714 4 18412546543582546156
21040471 1 18337392754934033426
23552449 11 17823685383145390810
24536 1 17129861612804967865
29004967 10 18260555519320282345
5460574 1 8646775490728740189

> <PUBCHEM_SHAPE_MULTIPOLES>
113.52
3.01
1.13
0.63
0.86
0.37
0.02
-0.23
-0.25
-0.4
0.09
-0.03
-0.01
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
200.24

> <PUBCHEM_SHAPE_VOLUME>
74.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$