3136927
  -OEChem-05052414253D

 29 31  0     1  0  0  0  0  0999 V2000
    5.1666    0.1676   -0.1949 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -0.4146   -0.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018   -1.8364    0.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -1.3673    0.1695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021    0.8795   -0.4464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0507    1.3218   -0.7539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6996   -0.6262   -0.5973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8175    1.4628    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    0.2952   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    2.5833    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221    2.6551    0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172   -0.9851    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -1.0411   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    0.6192   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -1.8811    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383   -0.2931   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9663   -1.5397    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649    1.3915   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    1.5388   -1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -0.9151   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802    0.7792    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704    1.7524    1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028    3.3355   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259   -2.3224    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    3.4617    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518    1.5974   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   -2.8654    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136   -2.2622    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9231   -0.6735   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3136927

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.11
10 -0.29
11 -0.29
12 0.1
13 0.66
14 -0.15
15 -0.15
16 0.11
17 -0.15
2 -0.65
23 0.15
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.57
4 -0.87
6 0.28
7 0.43
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
002FDD9F00000001

> <PUBCHEM_MMFF94_ENERGY>
47.0983

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.954

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18343025449860741185
108231 29 18337955721861647770
10967382 1 18121781887607463820
11132069 177 18339924809980286016
11680986 33 17977103788238258136
12423570 1 10927713440750653469
12553582 1 18342166817126488511
13027679 85 18411696629726622357
13032168 30 18335424560495861674
13140716 1 18050291662912670114
13583140 156 13614244754695311887
14178342 30 17977651031902642098
14617773 55 18341613651013076129
14787075 74 18190742144784775654
15001771 113 18408606946107038697
15375462 189 18336836380702266475
15375462 478 18411416211269564854
15442244 35 17977100163666071202
15906896 17 17770208363275733525
16945 1 18263917920441057493
200 152 18410005546230033662
20510252 161 18343021060578095312
20525323 117 18341049601516391414
20871998 184 18059292063181206789
21029758 11 18341607161370427725
21069387 34 15213569049800158144
21267235 1 18409456902828746294
21296965 67 18341893021661553013
21501502 16 18267021644477582074
21731228 192 17478903679403111449
22112679 90 18129683966165759657
2297311 6 18271821124675975660
23236772 104 18335985263970299384
2334 1 18409730633979155879
23388829 49 18409736153022752220
23402539 116 18273207621117218446
23419403 2 15232059527706009779
23557571 272 18202007603541868654
23559900 14 18267857299395588966
23566358 27 18048896108306882774
2748010 2 18340194245857684964
312423 11 18262525771733987762
3312278 4 18335420153542943359
34934 24 18410289169054155143
427121 178 16411014083836443353
5104073 3 18339358562003607122
537710 114 18334859454173373964
5493415 88 18264770042105661963
7097593 13 17540245454955710842
7364860 26 18053660566724538445
81228 2 18268999674258954473

> <PUBCHEM_SHAPE_MULTIPOLES>
339.07
6.77
2.5
0.9
4.99
1.04
0.04
-2.17
-0.48
-1.14
0.68
-0.3
0.15
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
730.48

> <PUBCHEM_SHAPE_VOLUME>
191

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$