9796068
  -OEChem-04232422503D

 18 18  0     0  0  0  0  0  0999 V2000
   -3.1443   -1.9368    0.0037 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    1.5739    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571    2.4224   -0.0028 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2208    0.7863    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387    1.2016   -0.0009 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.5763   -0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -0.1520   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    0.2523   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303    0.7378   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714   -1.5271   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107   -1.1230    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362   -2.0126    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682    0.3537   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335    1.8061   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -2.2746   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928   -3.0886    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998   -1.5826   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647   -0.2487    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
9796068

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.08
10 -0.15
11 0.08
12 -0.15
13 0.54
14 0.15
15 0.15
16 0.15
17 0.37
18 0.37
2 -0.57
3 -0.52
4 -0.52
5 0.91
6 -0.8
7 0.09
8 0.13
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 6 donor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
009579E400000001

> <PUBCHEM_MMFF94_ENERGY>
55.649

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.602

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412824698628716792
10967382 1 18266740177615792423
11132069 177 18341327872605742043
11206711 2 18410855507583961447
12032990 46 18265619973010261779
12932764 1 17385996248457456734
13380535 21 18341343179843077327
13380535 76 18339077090609966263
14325111 11 18410574011179724256
14614273 12 18260539005471651359
15775835 57 18410579452650158752
16945 1 18266459793655954343
193761 8 18266458702771509219
20510252 161 18342459295740300736
20871998 184 18272655692165929591
21501502 16 18409727322554375267
21524375 3 18337107848004179138
2334 1 18338516455548595142
23402539 116 18270389632813064223
23402655 69 18269540686247207669
23463225 33 18334854996298273682
23559900 14 18343862208959915600
25610 137 18264489666471871455
2748010 2 18411699919418090727
6333449 129 18412543219351725111
7364860 26 18125159325293353838

> <PUBCHEM_SHAPE_MULTIPOLES>
251.9
5.49
2.32
0.61
1.71
0.62
0
-0.55
0.01
-1.37
0
-0.1
-0.08
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
512.774

> <PUBCHEM_SHAPE_VOLUME>
150.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$