66012
  -OEChem-10091916513D

 16 16  0     0  0  0  0  0  0999 V2000
   -3.4256    1.0977    0.3215 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4258   -1.0975    0.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677    0.0000    1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265    0.0000    0.2173 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6982    0.0001   -0.7467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -0.0001   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406    1.2079   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -1.2082   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    0.0001   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335    1.2079   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335   -1.2080   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    0.0000    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429    2.1679   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429   -2.1682   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583    2.1553   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -2.1554   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
66012

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.52
10 -0.15
11 -0.15
12 0.79
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.52
3 -0.49
4 0.91
5 -0.48
6 0.13
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 anion
1 2 acceptor
1 5 acceptor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000101DC00000001

> <PUBCHEM_MMFF94_ENERGY>
33.2301

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18040718082210156872
10857977 72 18411983567648220545
11062470 55 15985107409439196505
11132069 177 18412546487674046869
11769659 78 16371007450767963666
12032990 46 18411430504751985694
12119455 92 17132106919076286868
12251169 10 18340480158142176360
124424 183 17676200269429547717
14325111 11 18411706482154466837
16945 1 18410581681759219599
17846911 113 18343295946832491104
18186145 218 15985112907192494846
19026448 4 16702310039538693989
19026448 5 16660370289483642727
21501925 9 18337952393362232951
23380061 330 18341613741386821967
23402539 116 18272358780823270207
23402655 69 18196923393594178421
23463225 33 18260267430209928334
2748010 2 18122070792766781743
53812653 166 18272367546835839857

> <PUBCHEM_SHAPE_MULTIPOLES>
219.38
5.86
1.29
0.8
0.78
0
-0.07
0
-1.87
-0.61
0.08
0.54
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
465.712

> <PUBCHEM_SHAPE_VOLUME>
122

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$