68582119
  -OEChem-04252415023D

 31 32  0     1  0  0  0  0  0999 V2000
   -3.9347    1.0014   -0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    1.5478    1.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -1.1369   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -0.1988    0.6016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7172    0.3465   -0.4012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8470   -1.9126   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956   -1.8803    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -0.0314    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    1.0269    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    0.9962   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276   -0.9018    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441    1.1535   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954   -0.7445    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536    0.2832   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    0.4508   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327   -0.1280    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    0.7339   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673   -2.3479   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -2.7369   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -1.3057   -1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -2.0084   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003   -1.3828    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697   -2.8769    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031    1.7107   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805   -1.7062    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7401    1.4549   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    1.9604   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940   -1.4303    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.1317   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703    1.5022   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990    0.1178    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  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 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68582119

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 0.14
16 0.1
17 0.1
2 -0.57
24 0.15
25 0.15
26 0.5
27 0.15
28 0.15
3 -0.19
4 -0.07
5 -0.1
6 0.09
7 0.09
8 -0.03
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
04167AE700000001

> <PUBCHEM_MMFF94_ENERGY>
40.5319

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.426

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18260543454762753956
10062212 137 18334002917994974258
11471102 20 17894625920861947572
124424 183 16343705426526447102
12500047 106 17917706907696649966
12932764 1 18059291097114362242
13214271 11 16805326591286285389
13221675 6 18187365411268261596
13296908 3 18130506435333454504
13380535 76 18341329998846947895
13538477 17 18408878542542774803
13581323 91 18130787905561776982
14144814 61 18335699429506928560
14897335 6 18335697226130592363
14943859 89 18334296456970108976
14993402 34 18341607096877366069
15279307 12 18408318882661428962
15775835 57 18260830392858431932
15852999 172 17346600759439778262
16752209 62 18270945956011872799
16945 1 18188770518182216299
18186145 218 17385719210525016606
19026448 4 17703511082118260616
19422 9 18333733545967000178
200 152 18188766287877196291
20279233 1 16845569829502022774
20325693 3 18202292419554729742
20645476 183 18410006650221459415
20645477 56 18201439202942840656
20645477 70 17677600982697915066
21524375 3 18341045204023800709
23402539 116 17917986166354483733
23402655 69 18113893840771193028
23557571 272 17916586586920663344
23559900 14 17847062191012358554
23598291 2 18261380101644269474
25 1 17749104478920605898
34934 24 18259978263052519328
4175511 318 18335699433886370157
474 4 17678459886295299652
5104073 3 18333729148258028648
528886 8 18113330921198826520
53748568 43 18334008410952177506
58051976 100 18409730698430019830
74978 22 18272083941655635520
77492 1 18335134302173847770
7832392 63 18335135406028266364
90525 40 18413388760715209750

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.25
1.71
1.04
3.98
0.37
0.03
-1.94
0.28
-1.39
0.13
-0.21
0.13
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.539

> <PUBCHEM_SHAPE_VOLUME>
169.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$