250373
  -OEChem-12292206253D

 16 16  0     0  0  0  0  0  0999 V2000
    2.2970   -1.5059    0.0009 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8544    0.6173   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635    1.8114    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848   -0.2891    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7185   -0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -0.8996   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143    0.0707   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072   -1.5292   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038    0.8401    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    1.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397   -1.9598   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390   -1.1141    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935   -1.8819   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427   -2.3868    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272    1.2026   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    2.2172    0.0003 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  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
250373

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.52
10 0.16
11 0.15
15 0.15
16 0.15
2 -0.52
3 -0.62
4 0.91
5 -0.14
6 -0.15
7 0.13
8 0.14
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 acceptor
6 3 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0003D20500000001

> <PUBCHEM_MMFF94_ENERGY>
28.2546

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340474672878082856
12897270 3 18410575097785364262
14128692 85 18267871759917381069
16945 1 18266741461842740389
193761 8 14663861227433604966
19973954 147 18339644443094529660
20871998 184 18201720647886435431
20871998 22 18269570462543833567
21040471 1 17978229361611671457
23552423 10 18260270711485964038
241688 4 18409164428767656577
2748010 2 18411698759803255647
29004967 10 18337955700334096226
369184 2 18410572842711288449

> <PUBCHEM_SHAPE_MULTIPOLES>
184.09
3.78
1.75
0.58
0.86
0.24
0
-1.33
0
-0.38
0
-0.07
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
382.87

> <PUBCHEM_SHAPE_VOLUME>
104.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$