55287183
  -OEChem-04262420343D

 18 18  0     1  0  0  0  0  0999 V2000
    2.3800    0.5035    0.3483 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127    0.7298    0.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557   -0.9151   -0.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -1.3260   -0.2511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110   -0.2683    0.5240 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6406    1.0415    0.2617 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9703   -1.2369    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    1.6843   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -0.2128    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -0.5400    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457    1.7706    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -1.1430   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116   -1.8220    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -1.6264   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780    0.9994   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    2.5630   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    2.0323   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1572    0.7837    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55287183

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
12 0.36
18 0.5
2 -0.65
3 -0.57
4 -0.9
5 0.33
6 0.23
7 0.5
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 9 anion
5 1 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
034B9D8F00000001

> <PUBCHEM_MMFF94_ENERGY>
13.2939

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 18264491697975539336
137420 1 14903347538843890642
14128692 85 18201719612646342574
16945 1 18271239546885031818
18185500 45 18343021107506315179
20711978 78 17487608629250962598
21040471 1 18268996569007993064
23552423 10 18411140242356531282
24536 1 18188214332923573209
29004967 10 18040440979430883128
5084963 1 17970901395800996161

> <PUBCHEM_SHAPE_MULTIPOLES>
172.35
2.99
1.57
0.91
0.35
0.22
0.06
-0.34
-0.32
-0.42
0.39
0.15
0.2
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
328.44

> <PUBCHEM_SHAPE_VOLUME>
108.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$