105988
  -OEChem-05221314033D

 36 38  0     0  0  0  0  0  0999 V2000
    1.3611   -2.4829   -0.4671 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574    0.9677   -0.5179 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -0.1107   -1.4955 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.2748    1.2856    0.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978    2.1277   -0.9827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411   -1.1183    0.6053 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7178   -0.7339    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -0.2657    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614   -0.1405    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618   -0.8485   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -2.3212    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689   -0.1092   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049    0.2638    0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576    1.0607    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847    1.2341    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    1.7963    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105   -3.4195    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -0.6704   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    1.9786    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2858    0.0936   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    1.4125   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925   -1.6025    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699   -0.0302    1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -0.8616   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    0.7291   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224   -0.6038    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    1.0102    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    1.5450    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482    2.8277    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -3.1091   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -3.7582    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -4.2876   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410   -1.6962   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    3.0114    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754   -0.3408   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118    2.0040   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
105988

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
7
4
1
8
6
10
5
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.08
10 0.04
11 0.19
13 0.11
14 -0.15
16 -0.15
17 0.18
18 -0.15
19 -0.15
2 1.34
20 -0.15
21 -0.15
28 0.15
29 0.15
3 -0.82
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.82
5 -0.82
6 -0.18
7 0.51
8 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 2 3 4 5 anion
5 1 6 8 10 11 rings
6 12 15 18 19 20 21 rings
6 8 10 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00019E0400000002

> <PUBCHEM_MMFF94_ENERGY>
48.4704

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.681

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17618790158818256010
105312 117 18333732446276070103
10693767 8 17702383957650705374
11796584 16 13398630524509790797
12403259 415 18269840967931003297
12596602 18 14129063612386321301
12730499 353 18409174281723307451
12769317 202 18339916018192767561
12969540 114 18335692849796314511
13402501 40 18334295357712253989
13540713 4 17914057753400680394
13544653 18 9871751295281311883
14251751 18 12751229320637108165
14252887 29 11314303936610614552
15003188 100 18338793524263841957
15099037 51 18413393141892620074
15183329 4 17847065458659992677
15196674 1 18127422357295278962
15475509 84 12179836170145028847
1601671 61 18040435490463114148
1813 80 12103847873218199459
193927 3 11887675108563469327
200 152 16845580815648558072
20645477 70 18060148617510601550
20715895 44 18410294718347528564
21033648 29 18337952397530925112
21279426 13 18341623615954855726
21307412 95 17843993419410114542
21521239 73 17703787028776021927
21859007 373 18262223449102320212
221357 26 18273209773276050737
22182313 1 18266765591017151315
22393880 68 18201994456457318327
231179 274 18186522102786884344
23402655 69 18273214196822625625
23559900 14 18202013157525360862
25 1 18412825780670494042
266924 87 18197505025737426080
2748010 2 17985280805165232506
2838139 119 18260822696219177845
293599 30 18408044017565065952
335352 9 18412550899444405638
34934 24 18340769347207191850
3759504 43 18113903805032406179
4072396 5 18339633465669960906
465052 167 9367341539998913912
495365 180 17417522623039439408
56616090 163 18408327691602234739
8863177 126 11815027098705279445

> <PUBCHEM_SHAPE_MULTIPOLES>
417.28
12.24
2.8
1.04
9.43
1.91
-0.07
-8.45
-4.36
0.28
-0.04
0.5
-0.13
0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
884.283

> <PUBCHEM_SHAPE_VOLUME>
236.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$