5060182
  -OEChem-05082407543D

 19 19  0     0  0  0  0  0  0999 V2000
    2.3803    1.4435   -0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8455   -2.5826    0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2636   -0.9069   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803    0.1377    0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8488   -1.8938   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972   -1.3577    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7020   -0.6477    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0906    1.8010   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065   -0.4347    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -0.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -0.9634    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255    3.2944    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501    1.9510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -2.0394    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585    3.6336    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593    3.6338   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    3.7951   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  CHG  5   1  -1   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
5060182

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.83
10 0.13
11 -0.17
12 -0.15
13 -0.15
14 0.14
15 0.15
16 0.15
2 -0.52
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 0.91
8 -0.14
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
004D365600000001

> <PUBCHEM_MMFF94_ENERGY>
60.7442

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.686

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17977947113561933741
10967382 1 18410575080452559623
11471102 20 18337949090869947133
13380535 76 17332805457655723324
14648413 74 18263644146578221817
15442244 35 18340772559568610977
161256 15 18412260614867291284
16945 1 18122343476056369188
17990270 104 18336825424103524803
193761 8 18194682570899132640
20201158 50 18408039598080959939
20588541 1 18261957478091891088
20645477 70 18047178933316695215
20871998 184 17985258569507338758
20871998 22 18270689657806143686
21040471 1 17257935325658625925
21501502 16 18338804390404363648
2334 1 18410856568314341061
23526114 1 18338797930530691150
23530152 11 17473547326813896143
23552423 10 18334581243308517525
23559900 14 17118036224464908686
241688 4 18337954471978964896
2748010 2 18411411791547828444
63268167 104 18410861005310950697
7364860 26 18268429216560359337
81228 2 18120379748125702696

> <PUBCHEM_SHAPE_MULTIPOLES>
248.8
4.24
2.94
0.57
1.83
1.34
0
-2.26
0
-0.95
0
0
0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
530.631

> <PUBCHEM_SHAPE_VOLUME>
140.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$