71077
  -OEChem-06042102363D

 14 13  0     1  0  0  0  0  0999 V2000
    1.8714   -1.0658   -0.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -1.4494    0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655   -0.0394   -0.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    1.9680    0.2979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550    0.5772    0.4734 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5205    0.3096   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -0.3003   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    0.3817    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881    0.5373   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    0.9046    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    2.1737   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    2.5869    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -1.5834   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -2.0321    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71077

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
5
3
9
1
4
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
11 0.36
12 0.36
13 0.4
14 0.5
2 -0.65
3 -0.57
4 -0.99
5 0.33
6 0.28
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000115A500000002

> <PUBCHEM_MMFF94_ENERGY>
4.8206

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 7853578993483642276
20096714 4 7997975660920866422
21040471 1 17678147530260442293
24536 1 18337388352392172968
29004967 10 18269561704946780802
5943 1 11556452277113775561

> <PUBCHEM_SHAPE_MULTIPOLES>
121.47
1.97
1.53
0.79
0.35
0.43
-0.04
-0.62
-0.41
0.08
0.28
-0.19
-0.04
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
224.109

> <PUBCHEM_SHAPE_VOLUME>
76.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
