54691795
  -OEChem-04182406263D

 35 37  0     0  0  0  0  0  0999 V2000
   -7.6028    0.0059    0.6491 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -2.0311   -0.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488    2.0947   -0.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416   -0.2780   -2.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7777   -0.9362    0.6602 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3119   -2.4873    0.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.4614    0.0212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -0.6011    0.1727 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6099   -1.2896    0.3690 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3227    0.3082   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531    1.6436    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    0.3020   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    1.7140   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852   -0.6812   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362    2.0402    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137   -0.7362   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920   -0.3015    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141    1.0461    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463   -0.5103   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139   -0.4464    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238   -0.5718    1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2854   -0.1684   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5051   -0.4194    1.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667   -0.0161   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2765   -0.1416    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    3.4649    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507   -1.7152   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824    3.0783    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267    1.3524    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -0.8024    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343   -0.7879    2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870   -0.0565   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -2.1693   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9803   -0.5167    2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2689    0.2006   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 16  1  0  0  0  0
  2 33  1  0  0  0  0
  3 13  2  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 30  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  2  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 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 31  1  0  0  0  0
 22 24  2  0  0  0  0
 22 32  1  0  0  0  0
 23 25  2  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
54691795

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.19
10 0.03
11 0.12
12 -0.01
13 0.62
14 -0.15
15 -0.15
16 0.09
17 0.13
18 -0.15
19 0.62
2 -0.53
20 0.12
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.19
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.45
34 0.15
35 0.15
4 -0.57
5 -0.52
6 -0.52
7 -0.55
8 -0.55
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 donor
1 8 donor
5 7 10 11 12 13 rings
6 10 11 14 15 17 18 rings
6 20 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
14

> <PUBCHEM_CONFORMER_ID>
034287D300000001

> <PUBCHEM_MMFF94_ENERGY>
91.475

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.993

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 12396298158608353417
10688039 33 18259703389214222437
11045977 3 18113621222170034211
11089746 13 16916781915908788617
11128504 68 11963387453250283824
11545043 162 17385444349782052801
11638347 137 18334300886131489467
117089 54 17903355906181410674
11796584 16 17022902367158518339
11961588 58 11815893431651281389
12166972 35 18201717405618897057
12236239 1 17775563169733880127
12422481 6 18059576823929315436
12596602 18 18271809077002885115
12616971 3 18131629010840690813
13140716 1 18269549610878466654
13167372 99 18131074809936462313
13402501 40 17822013098805578954
13533116 47 18343018896083422312
13540713 5 17985254433917972254
13673619 4 17603586317959933404
13685833 64 18261110764418853266
13782708 43 17749677402099708651
13914758 101 18343302527497933161
14123256 10 11458425739062609082
14251764 18 18060135478804553860
14341114 176 18187367653331055761
14617045 38 16805322180328629331
14790565 3 17399240136903992012
15348495 7 18115029731104035441
15475509 35 17240747468673596466
15475509 84 17988928838506835664
15527383 91 18412544331806335472
173720 79 16559033787635827327
20511986 3 17632566159313895257
20554085 129 14908178625433043111
20567600 75 17967809444818755015
21033648 29 18115007702481122237
21267235 1 18411137997011671710
21279426 13 18189609458470955037
21403212 168 18201998803069807783
21682296 61 18338800005053019470
21792961 116 17968929800561277798
22182313 1 18057324981313689868
2297311 6 16443062790438496255
23035841 295 14851603280416270235
23402539 116 15267340734692077853
23559900 14 17167867503534633453
23845131 108 17335630704423830424
3004659 81 14851608795112320615
33382 64 16877937205545238530
345986 75 18129371614874640362
34797466 226 16298393482751268462
350125 39 18413386519354314612
4325135 7 10881398738128423922
46194498 28 17167860877228251980
465052 167 18335145301669664122
5104073 3 18129657642005260690
5207 217 9439399138125918388
54039377 194 18266179440832155878
59755656 215 17603301527310934835
8863177 126 17894918485128069906

> <PUBCHEM_SHAPE_MULTIPOLES>
462.92
16.52
1.93
1.19
9.63
0.41
0.04
-4.25
-6
-3.32
0.03
1.56
-0.17
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1025.672

> <PUBCHEM_SHAPE_VOLUME>
248.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$