75494
  -OEChem-10091913103D

 28 31  0     0  0  0  0  0  0999 V2000
   -4.9969   -0.9556    0.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969   -0.9556   -0.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801   -2.7094    0.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801   -2.7094   -0.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7888    1.1378   -0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7887    1.1378    0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    0.5966   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    0.5966    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -0.5188    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -0.5188   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -0.5755    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.5755   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684    0.6329   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685    0.6329    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    1.7793   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    1.7793    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    1.8060   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969    1.8060    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870   -1.5565    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -1.5566   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8889    0.3633   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    0.3633    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541   -1.5022    0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541   -1.5021   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759    2.6955   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760    2.6955    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    2.7129   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    2.7129    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75494

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.3
10 0.09
11 -0.15
12 -0.15
13 0.09
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.63
2 -0.3
20 0.63
21 0.63
22 0.63
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.57
5 -0.57
6 -0.57
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 1 9 13 19 21 rings
5 2 10 14 20 22 rings
6 7 9 11 13 15 17 rings
6 8 10 12 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000126E600000002

> <PUBCHEM_MMFF94_ENERGY>
66.1307

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.794

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18268980038465283688
10366900 7 15482671286029277751
105312 117 17314210195674896519
10835480 77 18411693292310667197
11405975 8 18413111675632646281
11552529 35 17702102671931889231
11719270 70 18342170047886133946
12107183 9 17552651252734842336
12236239 1 16343702135948735980
12596602 18 15841263847985660674
13402501 40 18410857659151852591
13533116 47 17917427579760540579
13583140 156 18059288872236887213
14251764 18 18131073740885036345
14341114 176 18412269419202068993
14386348 63 18410576184174719687
14866123 147 17406842782413584704
15196674 1 18410856563934782851
15352361 1 18410576184185301677
15788980 27 17967818244837472576
15961568 22 17531529905645440644
17844677 252 18412551985253817408
1813 80 17240486905069970133
19141452 34 18411703205785529335
200 152 17846494833758106513
20374829 77 18261108577990303721
20645477 70 18059012783539595294
20681677 155 18040996233251316073
21033648 29 17489008397346800936
21033650 10 17024319505093682860
21065198 57 18412262865482966929
21267235 1 18410582781244538304
21279426 13 18266457595102184621
21682296 61 17631181788106764806
221490 88 18337677515481708312
2215653 11 18341045238278018469
23402539 116 18113893896558112997
23557571 272 18040428871797354348
23559900 14 18410288142272635089
239999 70 18272938202889128670
26918003 58 18342455950018961593
2871803 45 18333729096080071290
3004659 81 18260831445821848994
335352 9 18408603648331953981
33824 294 18413106148363287226
3545911 37 18410855460149592116
4015057 19 18270387413132714269
4073 2 18333735744752827346
4214541 1 18409730642848788689
4921388 177 16515695489129433627
5104073 3 18342174415139484840
542803 24 13984661438753193477
59755656 215 18408886200548890222
6433294 58 18337391522268818530
67856867 119 17969226809844316012
77779 3 18410575088958325540
9709674 26 18336269023817240627

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
12.56
2.28
0.71
0
0.87
0
1.61
0
0
0
0
0.04
1.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
970.728

> <PUBCHEM_SHAPE_VOLUME>
216.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$