60196423
  -OEChem-04192418123D

 34 35  0     0  0  0  0  0  0999 V2000
   -1.9522    2.1174    0.1701 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    2.6653   -1.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    2.6298    0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789    2.3512    1.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970   -0.2035    0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -0.7741    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    0.1804   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8983   -0.4562    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    0.0665    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397   -1.8510   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9935    0.7268    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    0.3749   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -2.1456    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828   -2.6820    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -2.3731   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648   -0.1611   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142    1.0671   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -1.5326   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657    0.6754    1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579   -0.9281    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    0.9308   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373   -0.6975   -0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512    1.1250    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    1.6249    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368   -0.0135    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800   -2.8105    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -3.7570   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -3.4421   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    0.4553   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3127    1.8276   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7940    1.4575   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736    0.1806   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723   -1.9499   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552    2.3747   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 12  1  0  0  0  0
  2 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  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 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60196423

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
20
8
7
15
17
21
1
13
14
4
18
11
19
5
12
3
16
6
9
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.49
12 -0.01
13 -0.15
14 -0.15
15 -0.15
16 -0.15
18 -0.15
2 -0.68
23 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
33 0.15
34 0.5
4 -0.65
5 0.14
6 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 6 8 9 10 13 14 rings
6 8 10 12 15 16 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>
0396864700000002

> <PUBCHEM_MMFF94_ENERGY>
37.6533

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.604

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834393801598266735
10498660 4 18409158918229533676
10670039 82 18333456452458195324
10756046 5 18270965618419561534
10871710 139 18334017206802645940
10967382 1 17549252636982739139
12173636 292 18411691093666641902
12186901 62 18202004339182191702
12390115 104 18201170849196883481
12954195 1 18272662233717307422
13027679 85 18267577082649045895
13140716 1 18194674006839755563
13994607 96 17386871532854431880
14142880 1 18187363212134477029
14739800 52 18121762080194858728
14787075 74 17823702056493757843
14790565 3 18412272748324469785
15342168 16 18122344575700450477
16945 1 18270101488147749059
20300324 65 18340490057920402836
20510252 161 18342174483547815642
20671657 1 17905895773117785838
20871999 31 18343023315604918904
21029758 27 18191023606876772811
21501502 16 18267010661882436795
2297311 6 18271253836362772326
23114952 82 17916313731774972326
2334 1 17834942445394627859
23366157 5 18043809776064911058
23402539 116 18341044233071327742
23557571 272 18272942647705324868
23558518 356 18120645843178532451
23559900 14 18200592622819873352
238 59 16892263618611683957
2748010 2 17981318994002792915
350125 39 18123751950493923803
474 4 17458630047034379654
9981440 41 18335136505809212554

> <PUBCHEM_SHAPE_MULTIPOLES>
356.67
8.19
3.2
0.95
13.99
0.81
0.01
2.91
-2.62
-2.95
-0.03
0.4
0.3
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.21

> <PUBCHEM_SHAPE_VOLUME>
202.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$