70578601
  -OEChem-05062415213D

 31 32  0     1  0  0  0  0  0999 V2000
    3.0981   -1.1446    1.5671 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0516    2.0178    0.1820 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -2.1452   -0.9793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    1.5312    0.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687   -1.3088   -1.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585   -1.5513    1.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353   -0.5555    0.3394 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703    0.4698    1.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8140   -0.2316    0.4460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4228   -0.1535   -0.3868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6627    1.3427   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -1.2250   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609    0.6131   -0.5656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4859    1.6179    1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919    2.0539   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   -1.0726    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082   -0.2582   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    0.4527    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098   -0.3203   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    1.1751   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    2.6909    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771    1.1121    2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202    1.2770    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990    3.1301   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    1.6554   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966    1.9226   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228   -0.7733   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    0.3780   -2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213   -0.9940   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    2.0454   -0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010   -1.9104   -0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70578601

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.22
10 0.36
11 0.23
12 0.58
13 0.28
16 0.66
2 -0.45
3 -0.57
30 0.4
31 0.5
4 -0.68
5 -0.65
6 -0.57
7 -0.59
8 0.44
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0434F1A900000001

> <PUBCHEM_MMFF94_ENERGY>
56.4026

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.727

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18338237042652513486
11132069 177 18410580608128496649
11206711 2 18409445903670371261
12138202 97 18263638464230838325
12423570 1 12508887650549246217
12932764 1 18114752533767317936
13140716 1 18339921524309316440
13296908 3 17846218839053969172
13299463 15 18343304755699502381
13380535 21 18198359363477970099
13538477 17 18261391079527618680
13764800 53 18130512933439840041
14178342 30 18129936763344934107
14614273 12 18335415751402029205
14787075 74 17322123667932069178
15775835 57 18114189588230326252
15852999 172 17836614488773386907
16945 1 17749959971754794576
17357779 13 18269826670517624879
17844478 74 18340219590580985459
18186145 218 18343026558289559132
19868273 325 18411984680161074125
20525323 117 18412545405489935947
21501502 16 18336543832930536595
21524375 3 17173761749496677205
22802520 49 18058464109761891196
2334 1 18411416241350159944
23402539 116 18200303450723743636
23419403 2 14539656584393030727
23557571 272 18060125544793085826
23559900 14 17987804004463369166
2748010 2 18342166795656783704
3248919 1 18130498622429422320
353137 74 18262520436767167772
74978 22 18116709617188204152
7615 1 17967807215630378000
8030462 33 18113056043149509474
81228 2 18409449155319349409

> <PUBCHEM_SHAPE_MULTIPOLES>
331.19
5.57
2.24
1.38
1.28
0.19
0.02
-0.26
-0.32
-1.01
-0.12
0.42
-0.11
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.214

> <PUBCHEM_SHAPE_VOLUME>
199.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$