11559247
  -OEChem-04262402493D

 31 34  0     0  0  0  0  0  0999 V2000
    2.0481    3.2547    0.2016 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    2.0217   -0.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288   -0.3880   -0.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8934   -0.8615   -0.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497   -1.1586    0.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916   -0.1487    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386    1.2352    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347   -0.3482    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    2.2836    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -0.9469    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404    0.3654    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.4970    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384    0.7863   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314   -1.6838    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294    0.5278   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043   -2.0485    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681    0.6298   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875   -0.5757   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -1.8626   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578   -1.8674    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766   -0.7116   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316    2.3316    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024    3.2860    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.1186    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -2.5605    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729    1.5152   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -3.0598    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348    1.4636   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7387   -2.7234   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935   -2.8573    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109    0.5651   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 18  1  0  0  0  0
  3 31  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 20  2  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 21  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11559247

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.11
10 0.1
11 0.03
12 0.08
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.14
18 0.08
19 -0.15
2 -0.36
20 -0.14
21 0.54
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
4 -0.57
5 -0.6
6 0.1
7 -0.14
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11

> <PUBCHEM_CONFORMER_ID>
00B0614F00000001

> <PUBCHEM_MMFF94_ENERGY>
75.02

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.825

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412546479037068366
10967382 1 18338796852499278440
11578080 2 17241863450926407068
11806522 49 18408886222281961956
12107183 9 17542782006631736018
12166972 35 17895198779811187126
12236239 1 17822009775054337474
12403259 226 18408878521063319588
12553582 1 18340754996824962294
13140716 1 18050559939887202058
13288520 33 18412546504959437175
13533116 47 18200875205576516433
13862211 1 18411133632380952130
14790565 3 17475519373875883968
14866123 147 17406276529725245258
15196674 1 18410292467225087020
15230672 131 13217897850362304443
15352361 1 18411136922219977071
15536298 74 18341893055768356681
15927050 60 17765996491191790692
17492 89 18194399983589735066
17804303 29 18411139130065503229
18681886 176 18411979183409868490
19141452 34 18202002170556432439
19591789 44 18267304420312477151
200 152 18202562869477128331
20261772 1 17917705816337412550
20645477 70 18336540642001879155
21029758 11 18411980239222931952
21267235 1 18410300233085374259
21279426 13 18264767649829932031
221357 26 18409443683377909989
221490 88 18336270161898885794
22182313 1 18263620987708964549
2297311 6 18342748390052453774
23402539 116 18411695461257926839
23557571 272 18201444627739483246
23559900 14 18411129272899495576
2748010 2 17760376886782095104
2871803 45 18334292063176555442
3004659 81 18259703393867125462
335352 9 18410855443729372061
350125 39 18410295792105261281
3545911 37 18408886234845279390
4214541 1 18410010992322300893
465052 167 18272656778798079727
4921388 177 16226059919874296923
5104073 3 18340484474004021952
7364860 26 18340767160525934856
8809292 202 18334016111754627971
8863177 126 17897740983660049179
9709674 26 18263362667137862251

> <PUBCHEM_SHAPE_MULTIPOLES>
415.52
10.47
2.81
0.64
1.83
1.63
-0.01
-4.9
0.94
-1.14
-0.18
-0.01
0.05
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
921.597

> <PUBCHEM_SHAPE_VOLUME>
226.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$