60085805
  -OEChem-05042407373D

 41 43  0     0  0  0  0  0  0999 V2000
   -3.8280   -2.6680    0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -2.6795   -0.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    2.4971    0.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    2.8332   -1.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   -1.5493   -0.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    1.2219    0.5998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324   -1.3619   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845   -2.7421    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470   -0.7758    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -1.4396   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286   -2.7589    1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325    0.5267    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -1.4902   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013   -0.7375   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    0.6122    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1265    1.3091    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167   -1.3891   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    1.3144    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    2.3341   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187   -0.6876   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124    0.6622    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996    2.8848    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4831    4.0840   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849   -2.1601   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919   -0.4061   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096   -2.7700    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923   -3.6316    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770   -1.4081   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555   -0.5997    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -1.9341    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364   -3.6961    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    0.6979    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -2.4414   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    2.3677    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599   -1.1947   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7487    1.2073    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681    3.1674    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533    2.0904    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6334    3.8226   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335    4.4494   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568    4.9024   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60085805

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
6
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 0.28
11 0.28
12 0.12
13 0.47
14 0.09
15 0.09
16 0.47
17 -0.15
18 -0.15
19 0.57
2 -0.57
20 -0.15
21 -0.15
22 0.06
3 -0.57
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.57
5 -0.84
6 -0.54
7 0.37
8 0.37
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
6 1 5 7 8 10 11 rings
6 14 15 17 18 20 21 rings
6 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0394D62D00000001

> <PUBCHEM_MMFF94_ENERGY>
78.898

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.77

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18412261757075189575
10670039 82 18190758599480240420
10688039 33 18262523722696607283
108634 29 18341897329360848503
10967382 1 17980763732008890632
1100329 8 17832983845607810114
116883 192 18339079396917499573
12236239 1 13768743803630801599
12293681 4 18116156747428588307
12403259 226 18270396217229608618
12422481 6 18127718018095489755
12553582 1 18125438867940566918
12730499 353 17686908211647566649
12788726 201 18335693979193365491
13052359 8 18336826368811798049
13140716 1 17619619624766445826
13149001 5 17624719867738343358
13540713 4 18273497854238789126
13583140 156 16950844678958772736
138480 1 16320621939794185145
14363568 33 17253447102372644041
14790565 3 16896807358650617337
14866123 147 18337390422751500539
14955137 171 17110450143260405448
15196674 1 18341895174052006990
16728300 4 16090925220388103794
16752209 62 18341604932646456434
16945 1 18055350503580897386
17138139 8 17769052867276944333
17357779 13 18341321305463615983
18785283 64 17326342524471443051
19591789 44 18050288059872841457
20739085 24 17905912592335973763
21041028 32 18193001632626720583
21236236 1 18413388731098448008
21267235 1 18341904043196890278
21307412 95 17554910775728544350
21641784 216 18189351219615813716
22182313 1 17988372490117951758
23175994 123 18191306185633808751
23227448 37 18338800009479725844
2334 1 16973355350223731346
23419403 2 17274243063141486056
23558518 356 18260835890527295242
23559900 14 18056757629778613494
23566358 2 18199749146201970151
2748010 2 18051398862526358055
283562 15 18410288150836059587
350125 39 18341617070277022952
352729 6 18128259982785694746
3759504 43 18190745232607941549
4058900 60 17617110109145151289
5104073 3 18342170052133129178
59554788 170 18125161786509749700
81228 2 18335695087490483121
9709674 26 18342461400649166310

> <PUBCHEM_SHAPE_MULTIPOLES>
439.89
7.85
4.48
0.9
5.4
1.95
-0.02
0.39
-0.51
-6.45
0.14
-0.43
-0.17
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
950.707

> <PUBCHEM_SHAPE_VOLUME>
238.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$