5286562
  -OEChem-04182405413D

 34 36  0     0  0  0  0  0  0999 V2000
    4.3587    0.7384   -1.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509    1.8043    0.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335   -2.6834   -0.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840   -1.6220    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -0.4071    0.0148 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -2.0969   -0.0469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422   -0.0360    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    0.1812    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    0.6277    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222   -1.7842   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136    1.2146   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930   -0.9360    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -1.2404    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1257    0.6755   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987    1.1054    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1619    1.5721   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412   -0.5786    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    0.8317    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5674    1.0574   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    0.6601    1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209    0.4293    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567    0.4871   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    1.9183   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506   -1.8861    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -3.0853   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    2.1634    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513    2.5454   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4816   -1.2770    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2076    0.1791   -0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8359    1.5453    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7863    1.7432   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    0.6890    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7467    0.2438    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3279    0.3765   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5286562

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.28
10 0.69
11 -0.15
12 -0.15
13 0.62
14 -0.14
15 -0.11
16 -0.15
17 -0.15
18 0.09
19 0.14
2 -0.57
20 -0.15
21 -0.15
22 -0.01
23 0.15
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
3 -0.57
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.24
6 -0.49
7 0.12
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 1 18 20 21 22 rings
6 5 6 8 9 10 13 rings
6 7 11 12 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0050AAA200000001

> <PUBCHEM_MMFF94_ENERGY>
82.6289

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.599

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894356583652947081
10411042 1 17547291103559697919
11578080 2 16155373275234244463
11646440 116 18131359630423684481
12011746 2 18344148089676519992
12107183 9 16955885827897300144
12236239 1 17822009839568517680
12390115 104 18200887158207172897
12403259 415 18272088365408692728
12403814 3 17676198087375184567
12592029 89 18261111863819770066
12596602 18 16008754627714651449
12788726 201 17917714535057713712
12838862 33 18339905074310525513
12969540 114 17774993587870892973
13140716 1 18196085771148178208
13533116 47 17917713440516259806
13685833 64 9727628423767523685
14790565 3 18340773645689136065
15099037 51 18341333370090248556
15196674 1 18410573955440400291
1601671 61 18407759231290246644
19784866 170 18261112963283801139
19784866 9 18260825990738441450
200 152 11097851900107609693
20602899 9 15769779078015280479
20645477 56 18411135857078637181
21033648 29 18271796956146434824
21150785 3 16773789308347435533
21236236 1 18270397317042410471
21267235 1 18337962280218835771
21279426 13 18198627631593919148
21421861 104 17822839885001235290
2215653 11 17775014483598892700
22182313 1 18127998423172214855
23198884 109 16200434663412352217
23402539 116 18272645779122804597
23559900 14 18130508626331524688
23569914 152 16477691646851918237
23569943 247 16986615069323374742
25147074 1 18338496600068604567
293599 30 18412263938839415663
3004659 81 18334579015280897926
335352 9 18412262848593001532
34934 24 18412821404388969666
3545911 37 18410012126425892489
3759504 43 18040719202996492659
4072396 5 18410564072978894522
495365 180 17274812580833118810
5104073 3 18189622644700795881
5385378 56 18340211778241468907
542803 24 17603303769309989628
5486654 2 18412829088006237021
59755656 215 18342182125017308838
59755656 520 17313101973231659786

> <PUBCHEM_SHAPE_MULTIPOLES>
419.31
13.74
1.96
0.8
0.07
1.06
0
-5.6
0.02
0.81
-0.15
-0.57
-0.11
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
928.463

> <PUBCHEM_SHAPE_VOLUME>
223.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$