5320782
  -OEChem-09042103083D

 35 36  0     1  0  0  0  0  0999 V2000
    2.7704    1.7379    1.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850   -2.4292    0.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0865   -0.8040    0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -0.2885    0.1739 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5475    1.1370    0.1849 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0828    0.9139   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -0.4317   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -1.2147    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627   -0.8783   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539    0.0862   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    1.8729   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2264    1.4523   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091   -0.5412   -1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -0.3349   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010   -2.3298   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    2.4883   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355   -0.4361    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322   -0.4812    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    1.7820   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598    2.9265   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635    0.1427   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948   -1.5665   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341   -0.4069   -1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618   -1.2721   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168    0.3570   -1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -2.8583    0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389   -2.5506    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841   -2.7766   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    1.8254    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    2.3936    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802    3.5002   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110    2.4249   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425    0.5180    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -1.1823    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0769   -1.6668    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2  8  2  0  0  0  0
  3 17  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5320782

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
4
5
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.14
11 -0.15
12 -0.14
14 0.14
15 0.14
16 0.14
17 0.28
2 -0.57
20 0.15
29 0.4
3 -0.68
35 0.4
4 0.06
5 0.42
6 -0.14
7 0.09
8 0.42
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 3 donor
5 4 5 6 7 8 rings
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0051304E00000002

> <PUBCHEM_MMFF94_ENERGY>
47.6769

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.6

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18260557726864985467
10608611 8 18339632365472738324
10967382 1 18337950194170113967
11132069 177 18340196509574312763
11471102 20 18410571825004447485
12011746 2 18408329886625844319
12032990 46 18409733949757036589
12236239 1 17775285015326168911
12382932 28 18267013054057414251
12553582 1 18409722989164319895
12932764 1 18201429264272232812
13140716 1 18048591822162478497
13221675 6 18410573989562729470
13380535 21 18192998105957644629
14790565 3 18264786504515692173
15196674 1 18336828584993609334
15309172 13 18413950585751059711
15536298 74 18201156654018330633
16945 1 18337099159380362996
17844478 74 18333733511543841357
18186145 218 18060414707523924619
19026448 5 14996271514224725469
19591789 44 18338803320794171606
20028762 73 18127982017167849047
20510252 161 18343017778896598777
20645477 70 18200297858496918071
21267235 1 18409457968064992726
21501502 16 18191022296463010326
22182313 1 18337376176096981829
23184049 59 18341618152555598603
2334 1 17616246326701782229
23493267 7 17603865563732507704
23559900 14 18115580422893940774
2748010 2 18337379431745326805
2871803 45 18334573529774191727
350125 39 18410860923432525060
5104073 3 18266170643978660664
58807428 26 18194661878057593386
7364860 26 18202560696608668392
8809292 202 18187650248962109994

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
6.67
2.41
0.88
3.08
0.18
-0.08
-1.2
-0.57
0.21
0.01
-0.25
0.16
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.184

> <PUBCHEM_SHAPE_VOLUME>
189.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$