60093715
  -OEChem-04252405383D

 40 40  0     1  0  0  0  0  0999 V2000
   -3.8811    0.3592    0.0799 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353    1.9829    0.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787   -0.0375   -1.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3384   -0.2254    1.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -0.6593   -0.2671 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9019    0.4508    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664   -2.0392    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302    1.8298   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826   -0.4026   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -3.2537   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122    2.9106    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -0.2058   -1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -0.3644    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424   -4.5871    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743    4.2732   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329    0.0296   -1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196   -0.1290    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    0.0680   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -0.6657   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655    0.1824    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427    0.5166    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012   -2.0916    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -2.1353    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    2.1494   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681    1.7547   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737   -3.2224   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241   -3.2039   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621    2.5987    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    3.0057    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164   -0.2312   -2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122   -0.5125    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714   -4.6882    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -5.4142   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295   -4.6808    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    4.6359   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540    4.2236   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254    5.0026    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0901    0.1867   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865   -0.0960    2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9620    2.3139    0.2533 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 18  1  0  0  0  0
  2 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60093715

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
21
17
40
35
42
31
30
22
3
18
11
39
38
29
41
19
25
12
24
16
23
36
32
13
43
14
27
34
33
9
48
47
28
37
45
20
15
5
10
26
8
2
6
44
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.49
12 -0.15
13 -0.15
16 -0.15
17 -0.15
18 -0.01
2 -0.68
3 -0.65
30 0.15
31 0.15
38 0.15
39 0.15
4 -0.65
40 0.5
5 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 14 hydrophobe
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 5 7 10 hydrophobe
3 6 8 11 hydrophobe
4 1 2 3 4 anion
6 9 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0394F51300000001

> <PUBCHEM_MMFF94_ENERGY>
22.7556

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.749

> <PUBCHEM_SHAPE_FINGERPRINT>
12173636 292 17979914131580045564
12293681 4 17185585820063187260
12788726 201 17038105018415777938
13134695 92 18193557753344979126
13533116 47 18335989658439573075
13583140 156 18337962186288581495
13955234 65 18410016511366157507
14123255 52 18195809789540484592
14289901 80 18341890788563480339
15342168 16 18119528984135545988
17539 30 17114378144572152798
1813 80 17699011687043074422
18785283 64 18335420184240678330
19765921 60 18058728155803558064
19784866 34 18270961383249452960
204376 136 18266460004167348136
20645477 70 18263353712279106871
20832881 197 17684094578096716659
21120745 212 16388475671525113412
21524375 3 18058731441590864828
2255824 54 18342739594276156950
23532345 1 18410570699812829493
23557571 272 17385734590713083371
23559900 14 18337389348808917563
266924 78 18195218144778392118
31174 14 18335701581407136070
394222 165 18272932743315912122
4409770 3 16680069913328537868
474 4 18339356482749155928
59755656 520 18122342643376208516
621550 34 18261675960534610373
633830 44 18130241452646389540
6442390 28 18121792882861119042
7364860 26 18410293571548893606
77188 2 18050288059999519958
7808743 9 17616537697932924632
8272917 22 18341335504678367190
84936 182 18272649082185160240
9981440 41 18266173014452792688

> <PUBCHEM_SHAPE_MULTIPOLES>
356.67
7.91
4.63
1.13
7.6
2.04
-0.06
-5.63
0.53
-8.91
-0.05
0.77
0.04
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.106

> <PUBCHEM_SHAPE_VOLUME>
215.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$