17968380
  -OEChem-04242402233D

 41 40  0     1  0  0  0  0  0999 V2000
    0.9668    2.3460   -1.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    1.8685    0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -0.1344    0.4154 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0140    0.0810   -0.3849 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1156   -1.0259   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    0.3701   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569   -0.1334   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    0.5038    1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799   -0.8269   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277   -2.4160   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317   -1.0797    1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364    1.5054   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947   -1.6479   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    0.5620   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339    0.0275    1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.2037    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -0.0049   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    0.1285   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    1.4678   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    1.5383    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843    0.5306    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304   -0.0528    2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937    0.1061   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -1.6423   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291   -0.7911   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -2.7642    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157   -3.1791   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -2.4093   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -1.3765    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -1.8399    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528   -0.1418    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384   -2.2282    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079   -2.0470   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952   -1.8452   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317    1.6379   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7763    0.4311   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106    0.1631   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340    1.0443    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -0.6905    1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052   -0.1577    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943    3.2652   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 41  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  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 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17968380

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
33
14
12
44
49
48
39
29
22
46
47
11
23
18
50
38
52
31
13
16
26
5
41
43
35
20
2
27
36
42
28
4
45
21
24
37
51
15
17
10
32
19
25
1
40
7
34
30
8
3
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
12 0.66
2 -0.57
4 0.06
41 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
01122CFC00000006

> <PUBCHEM_MMFF94_ENERGY>
53.3076

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.723

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18334010575784318077
12423570 1 13303882133068666904
12553582 1 18340494343818099551
12932764 1 18186523211189276195
13134695 92 18041265600488372356
13296908 3 17967532393874487337
13538477 17 17631754715184350601
13571099 22 18201154335036957207
14115302 16 18060136548789565143
14144814 61 18341614780858623667
14181834 199 18340200886283143972
14817 1 11349921611112845224
14993402 34 18341902865921995446
16945 1 18271241621148611275
18186145 218 18409452492224004195
18522851 268 18336536218444176951
19422 9 17846505863207735951
20201158 50 18340485578011491991
20339313 130 18409456864326800505
20559304 39 17847064397755253657
20645477 70 18410287021634051351
20671657 53 18341337686553324390
21524375 3 17758399964801942540
21730867 7 18340484564282801716
21947302 44 17968096468576772217
22112679 90 17201667513280387392
2255824 54 18335989760822209206
22802520 49 18113902632959624813
232386 152 17203616960375917449
23402539 116 16443066084525704294
23419403 2 15796459750424254402
23526113 38 17386588880829842282
23557571 272 18047736123465154568
23598291 2 18201451267637779045
2748010 2 18120950643995494122
3060560 45 18413107260285102798
3248919 1 17989486329556036679
58051976 100 18411138031123659439
58051976 378 18049998097808723527
6049 1 17749399186828867817
7364860 26 18272088335459868300
74978 22 18410855456323882943
8030462 33 17489305321768949177
81228 2 17829892027573966632
81539 233 18189330337484624924
93112 12 18409444787263639463

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.15
2.04
1.37
4.05
0.09
-0.47
-1.22
0.87
-1.36
0.46
0.13
0.18
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
564.225

> <PUBCHEM_SHAPE_VOLUME>
185.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$