7333766
  -OEChem-04262416243D

 31 32  0     0  0  0  0  0  0999 V2000
   -3.4527   -0.1615    1.5789 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -2.3461   -0.1553 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    2.0598    0.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -1.7381   -0.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071    0.0462    0.4621 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -1.8247   -0.1767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234    0.2244    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    0.8807    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.6262    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    0.9396    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044    0.5025    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -1.3080    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391   -1.1872   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265    0.5473   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346    0.0164   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    1.0728   -2.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620    1.2140   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8365   -0.4057    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140    0.8416   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5285    1.4351    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146   -0.0985    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    1.9823    0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501   -2.7989   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3942   -0.0560   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    0.4694   -2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6380    1.0557   -2.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068    2.1088   -2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794    1.9973   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305   -0.8461    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476    1.3107   -2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456    0.0764   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  2  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7333766

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.08
10 -0.11
11 -0.01
12 0.5
13 0.62
14 -0.18
15 -0.15
16 0.18
17 -0.29
18 -0.11
19 -0.3
2 -0.38
22 0.15
23 0.37
24 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.42
6 -0.49
7 0.03
8 0.62
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_CONFORMER_ID>
006FE78600000001

> <PUBCHEM_MMFF94_ENERGY>
49.1828

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18260826042504934793
11471102 20 18342172258749396899
12236239 1 17132116857873449785
12403259 415 17968098560558148423
12403814 3 18040433317567871189
12553582 1 17988920063497719856
12616999 72 18408886235393600298
13140716 1 18055343893336287032
13583140 156 17458340836267707362
13760787 5 18343023250705616875
14911166 2 18273217529801903224
15196674 1 18341613668393366491
15961568 22 16733273425665764916
16945 1 18272642459070808864
18186145 218 17968661492983456434
19026448 4 17530969050949490018
19784866 140 17988655064453211564
200 152 18060410310294948211
20645477 70 18338796715382383634
21267235 1 18271252625319417570
21618674 57 11815906656008326223
231179 274 18040432200971469068
23227448 37 17751368497779286892
23402539 116 17632302259090509616
23402655 69 18201433645534695317
23557571 272 17530685398498460381
23559900 14 17605544453679981842
2748010 2 17910664690149773912
312423 11 18128545872793704522
34797466 226 17023200334841267751
4921388 177 16056593313608147895
4990 188 17203337706097953708
5104073 3 18341332189142866371
5281201 14 18114463357914090004
537710 114 18342740710993722384
633830 44 18263081020304274923
77492 1 17132106949273037033

> <PUBCHEM_SHAPE_MULTIPOLES>
377.01
10.11
1.89
1.33
1.44
0.72
0.28
-1.2
1.73
1.95
0.21
-1.02
-0.46
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.398

> <PUBCHEM_SHAPE_VOLUME>
218.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$