71900
  -OEChem-10091914373D

 26 27  0     0  0  0  0  0  0999 V2000
   -4.4795    2.0247    0.3448 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.4025    0.0600    0.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173    1.4206   -0.3304 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3072   -0.6259    0.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581   -0.2080   -0.0321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761   -1.1466   -0.1852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3714    0.7822    0.1375 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6073    0.3380    0.0468 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4179   -0.0725   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798   -1.3611   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    0.8046    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074    1.1218   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165   -1.1308    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    0.2017    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -2.6717   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    1.2579   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -0.9946    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    0.1997    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    1.8323    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    1.9605   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -2.0362    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -2.6351   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -3.1729    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -3.3304   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    2.2010   -0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950   -1.8298    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
M  CHG  4   1  -1   3  -1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
71900

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.52
10 0.01
11 -0.3
12 -0.15
13 -0.15
14 0.31
15 0.18
16 -0.15
17 -0.15
18 0.13
19 0.15
2 -0.52
20 0.15
21 0.15
25 0.15
26 0.15
3 -0.52
4 -0.52
5 0.33
6 -0.57
7 0.96
8 0.91
9 -0.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
3 5 6 10 cation
5 5 6 10 11 14 rings
6 9 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
000118DC00000001

> <PUBCHEM_MMFF94_ENERGY>
59.3542

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.835

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335131046863301266
11089746 13 18060125544941103544
12107183 9 17688305694608663809
12236239 1 18334574646396999937
12251169 10 18407477769050335661
12500047 106 18201433709621685606
12644460 14 17894907378553437626
12916748 109 18343311348864756833
13380535 76 18341897389680619191
13544592 145 18129675105853976326
13740256 8 9367044680797664573
13760787 5 17603861230864815046
15042514 8 18267026253268134631
15196674 1 18409166640686350162
15375358 24 18060142046089241486
187816 3 17346882247591384819
200 152 18343579672540752895
20279233 1 16343709854184055446
20645477 56 18341614840771868457
20645477 70 16486706770568369398
21267235 1 18408893953028110819
21524375 3 18410012131037364447
23402539 116 18130781261574391981
23402655 69 18409730699052343012
23558518 356 17681837646013097986
23559900 14 18131068264780570016
293599 30 18411983546210411281
300161 21 18341889727875414984
335352 9 18410011018741009982
34797466 226 17346044488646129668
34934 24 18408600379402704034
3545911 37 18412265034040271387
366044 4 18412262831186570995
4214541 1 18410855481613580285
474 4 17822015366854045004
474229 33 18412266164577214251
5104073 3 18334573585793318728
542803 24 17918276450050441065
633830 44 17894630405150806386
6430166 295 18410573972403881253
69090 78 18411979169786553223
77779 3 18410012169454550322
7832392 63 18338513153040530396

> <PUBCHEM_SHAPE_MULTIPOLES>
327.03
10.29
1.9
0.66
1.35
0.66
0.01
-3.76
-0.73
-0.82
0.18
0.11
0.04
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.704

> <PUBCHEM_SHAPE_VOLUME>
179.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$