1358653
  -OEChem-04232423273D

 37 39  0     0  0  0  0  0  0999 V2000
   -4.8559   -3.0916   -1.2455 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -0.7906    2.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    0.3332   -1.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170    1.8866    0.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419    1.7595    1.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189   -0.0163   -0.1673 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785    0.3095   -1.2430 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -0.3336    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -0.4304    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024    0.0599   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375    0.1422   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -0.6344    1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -0.5322    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995    0.6581    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626   -1.6500    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5480   -0.2896    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    0.4864   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2021    0.7307    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653   -1.5774   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7850   -0.3871   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9407   -0.2138    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608    0.5622   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5970    0.2121   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8084    2.8067   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    0.6304   -2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -0.9831    2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016   -2.5791   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289   -0.6292    1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    0.7692   -2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8015   -0.3214   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5155   -0.4859    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728    0.8937   -2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6813    0.2711   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053    2.4705    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960    3.6956   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2096    2.3635   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    3.1069   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  2  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 22  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 30  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1358653

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
10 0.12
11 0.62
12 -0.18
13 0.03
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.11
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
4 -0.36
5 -0.53
6 -0.18
7 -0.43
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 7 donor
5 6 7 8 9 11 rings
6 10 16 17 21 22 23 rings
6 13 14 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11

> <PUBCHEM_CONFORMER_ID>
0014BB3D00000001

> <PUBCHEM_MMFF94_ENERGY>
87.7069

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18335983164021662582
10906281 52 17168442492956592454
11089746 13 18186519925718753236
11315181 36 18261111915053279166
11545043 162 17918272090621784043
12107183 9 17760646963010470434
12236239 1 18186520994996616842
12596602 18 18342734148536765472
12616971 3 17530967973244839092
13533116 47 12607415369330896884
13583140 156 17561357383356490271
13760787 5 16950282923190427734
14294032 229 18339920412973323341
14573314 32 17988650674875276854
14790565 3 17240491307838859228
15183329 4 17385720314194650062
16988056 13 15527146127936697741
16992828 155 17750227007516486669
17844677 252 18201158857579387352
17980427 23 18187374241594552389
18927931 339 18201722903235129551
19489759 90 18343866627584607339
200 152 17749103413336264670
20511986 3 18113887243617062768
21033648 29 16128367143357019826
21236236 1 16877933910814887708
21682296 61 14835584461505002180
23081809 10 18040714779802247530
23402539 116 18411980269139704620
23522609 53 17750255659232398020
23557571 272 17846501444044870187
23559900 14 17846495919936322954
24771293 8 18041561460055090276
34797466 226 17988091092276559204
4015057 19 16661212579862885021
4169191 19 16806459183338011636
5104073 3 16516255153702269000
5171179 24 17823122596591261829
542803 24 18114184133479032712
6327066 14 18044086857754230493
7495541 125 17131552868158199770

> <PUBCHEM_SHAPE_MULTIPOLES>
466.41
15.35
2.07
1.49
14.47
0.04
0
-0.3
3.02
-6.02
0.58
0.92
0.03
-1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1008.295

> <PUBCHEM_SHAPE_VOLUME>
261.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$