71080
  -OEChem-06042102363D

 13 12  0     1  0  0  0  0  0999 V2000
    1.4540   -1.0463   -0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    1.1182    0.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    1.1501   -0.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -0.1115   -0.3951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3291   -1.2038    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.0933   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772   -0.3698   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997   -1.3089    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -2.1736    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071   -0.9930    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    1.8923   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    1.4251    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -0.9395   -0.0294 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  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71080

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
11 0.36
12 0.36
13 0.5
2 -0.57
3 -0.99
4 0.33
6 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
000115A800000001

> <PUBCHEM_MMFF94_ENERGY>
1.5874

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10878900634851653371
20096714 4 18268142072216222973
21015797 1 9078573519497957180
21040471 1 18190176785006496237
24536 1 18261944236697031724
29004967 10 17974574902983696515
5943 1 15574980789017939183

> <PUBCHEM_SHAPE_MULTIPOLES>
106.76
1.92
1.35
0.67
0.04
0.05
0.01
-0.14
0.16
-0.16
0.04
-0.04
-0.03
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
193.826

> <PUBCHEM_SHAPE_VOLUME>
68.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
