6918889
  -OEChem-04252402223D

 21 21  0     0  0  0  0  0  0999 V2000
    3.2411    1.4733    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573   -0.7978   -0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6933    1.4305    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -0.6965    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421   -0.4710    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    0.8336   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -1.5506    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -0.0209   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    1.0587   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177   -1.3256   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    0.2515   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102   -0.4016   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635    0.2163    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695    1.7187   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298   -2.5725    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    2.0856   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807   -2.1865    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -1.6752    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332   -0.9978    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4897    0.3646   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125   -1.0466   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
6918889

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 0.57
12 0.06
13 0.98
14 0.15
15 0.15
16 0.15
17 0.15
18 0.37
2 -0.9
3 -0.9
4 -0.55
5 0.12
6 -0.15
7 -0.15
8 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
006992E900000001

> <PUBCHEM_MMFF94_ENERGY>
35.1828

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.508

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411979186861057256
11062470 55 18410575080368118124
11132069 177 18342731931874749984
11401426 45 18342451534676354701
11543360 7 15769481119022470325
12032990 46 18410580603770102211
12119455 92 17489866016653556774
12932764 1 13840540826355052266
13380535 76 18411702084261436614
13690532 89 18408603643620046962
14325111 11 18410575080494783617
14943859 89 17847056688209985286
14993402 34 18334855030394001711
15196674 1 18410856577030934660
17846911 113 18341889684471944632
18186145 218 18411139095531626700
200 152 17632857512467453830
20528008 55 18412823611928007968
21267235 1 18410019852766317258
23402539 116 18272643537202500236
23402655 69 18272929388703594517
23463225 33 18335417941919667970
23559900 14 18272089371222304366
366044 4 18410855455844159802
4990 188 18059862744392310942
5104073 3 18410011056910426008
69090 78 18343861138795946166
7364860 26 18195808471027774690

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
7.65
1.45
0.59
2.9
0
0
-0.88
0
-0.3
0
0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.57

> <PUBCHEM_SHAPE_VOLUME>
138.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$