5713102
  -OEChem-09192615533D

 35 35  0     0  0  0  0  0  0999 V2000
    1.3227   -1.1327   -1.7832 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362   -1.9968    0.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   -1.3881    1.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391    2.7758   -0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    1.0274    1.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866    0.4084    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147    0.0178   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950    0.5143    2.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1314   -0.6654    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191    1.7631   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560   -1.1702    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    0.8744   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -1.5249   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.5197   -1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674   -0.6799   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362   -0.4064   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    0.8524   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992   -1.2981    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    1.5090    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511    0.8342    2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388   -0.4412    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339    1.2442    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981   -1.6444    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286   -0.3880    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951   -0.7925   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5978    1.9909    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559    2.5946    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601    1.7591   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -1.8427    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    1.8159   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   -2.4648    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806    1.1907   -2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    1.4736   -1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720   -2.5737    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271    3.2610    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 34  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  4 35  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5713102

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
10
8
7
6
4
5
14
11
12
13
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.2
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.1
16 0.12
17 -0.14
18 0.71
19 0.71
2 -0.65
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
35 0.5
4 -0.65
5 -0.57
6 0.14
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 3 18 anion
3 4 5 19 anion
4 6 8 9 10 hydrophobe
6 7 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00572CCE00000001

> <PUBCHEM_MMFF94_ENERGY>
64.6687

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.714

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17603310361963417708
10498660 4 16702300186873355904
10670039 82 16773531996345393344
11132069 177 17530966903877428467
11796584 16 14562829776102199233
12363563 72 13117994492108124500
12507560 40 18040990709511858340
12553582 1 14851610951053956255
12633257 1 18041547148622016952
12670546 177 12246810726374974369
12670546 56 18260265231466247631
12892183 10 18114470011039905761
13533116 47 17968097465647781027
13675066 3 17603590707785690391
14178342 30 17750242576113095787
14251764 38 18198906899032078561
14341114 328 18262797492433560008
14787075 74 18059855117000053719
15210252 30 16630537249483599824
15238133 3 17346604023815331202
15342168 16 18131354137054920077
15527383 91 18260544486119166822
15537594 2 12396599411398019265
15880784 105 18407762534452361563
1813 80 16914559644718399158
18186145 218 17630904702760489231
19784866 240 11963657907462440116
19862831 5 13614527354594777367
20374829 77 8862952649482887613
20626108 58 14201969011429852233
21065199 12 18187366523554008449
21503847 285 18413112745211293484
21756936 100 17904201778646707804
21864079 5 18131356275843313425
235170 7 12103559745574517649
23559900 14 17844540902700934399
3060560 45 13254796802736250084
31174 14 18260825973579606356
474 4 17846502487263169167
49207404 50 18113344106437188803
4990 188 11239994534348174407
5104073 3 18335710412350104777
5161694 15 12967136029278867844
633830 44 17702957937321916797
76465 3 12324238416511913865
7808743 9 17984982854546443536
960060 61 8070022255468551595

> <PUBCHEM_SHAPE_MULTIPOLES>
371.38
10.09
2.05
1.54
3.36
0.67
-0.16
3.92
-3.35
-2
-0.09
-0.04
-0.13
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.211

> <PUBCHEM_SHAPE_VOLUME>
217.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$