5365247
  -OEChem-10101914483D

 36 37  0     0  0  0  0  0  0999 V2000
   -5.9872    0.2794   -0.3297 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7148    2.6165    0.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956   -2.9928    0.9368 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121    0.2300    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    1.6238    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    1.3810    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    0.2421    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -0.9863    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -0.0726    1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014    0.5676   -1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657    2.1604   -1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208    2.8835    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -1.2367   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677   -1.8647    1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -0.0615    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883    0.5789   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081    0.2642   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708   -2.3874   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795   -3.2254   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582    2.0009    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580    0.6977    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    2.2559    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -0.3273    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726    0.8150   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    2.0755   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717    1.2053   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031    2.8967   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148    3.6631   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461    1.9899    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310    3.2577    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -0.5665   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945   -1.7053    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652   -0.3089    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7144    0.8352   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805   -2.6218   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603   -4.1357   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
 10 16  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5365247

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
27
30
16
24
25
12
17
29
28
15
13
26
11
23
18
21
6
20
22
4
10
8
19
14
2
9
7
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.11
10 -0.15
11 0.27
12 0.27
13 -0.15
14 0.16
15 -0.15
16 -0.15
17 0.11
18 -0.15
19 0.16
2 -0.81
22 0.15
23 0.15
24 0.15
3 -0.62
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.06
5 0.41
6 -0.29
7 0.03
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 cation
1 3 acceptor
6 3 8 13 14 18 19 rings
6 7 9 10 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0051DDFF00000003

> <PUBCHEM_MMFF94_ENERGY>
62.2655

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 15941423718400674136
12532896 13 18053940942416727988
12553582 1 17980212889305117507
12592029 89 18408878564418668096
12644460 14 18131641079893964611
12707595 3 18192997019600236259
12730499 353 18337962280814701001
12788726 201 16965485569577473706
12895836 83 17682701845147410324
133893 2 18338251366241605312
13533116 47 18272369768383601067
13681431 1 18269554927694115954
13955234 65 18411139125833709915
15163728 17 17823719596807891964
15502722 9 18411138038980188765
15906896 17 17688023537217527130
1813 80 17772197405390267118
18915476 22 18410866477041244195
20361792 2 18055912083012723767
20369508 70 18189612748743165547
20388580 30 18129666279210749559
20554085 129 17845075437208644024
20567600 347 18339359802621478894
20600515 1 17479163172868823048
20645477 70 18413386515122254711
20671657 53 18122341281291378811
21033648 29 13697242596888664165
21054139 6 17984970755612586623
21524375 3 18194960979342761240
22182313 1 17896056463152790355
2255824 54 18342739572474305207
23114952 82 18334013856870462861
23419403 2 17549315601124339622
23557571 272 16950557749526226629
23558518 356 17334760367765434284
23559900 14 17676497116157741727
23598291 2 17845669036259406377
266924 1 17774452602654907057
3060560 45 18340767164720805348
312423 11 18129952174399761457
3286 77 18189893115829134943
4340502 62 18337958995238734843
458136 41 18338529641124678281
474 4 18341613762809099288
59755656 215 18408605859591336172
6025842 7 18341607127485326295
6049 1 17968101854988078805
6138700 20 18412551981934179270
633830 44 17844269490532027808
6669772 16 18341053025549520342
7364860 26 18412825763664412194
7615 1 17632301112624099985
81228 2 17261872148764186392
81539 233 18337389439061194248
8272917 22 18411697686293786961
84936 31 18412261727031479030
9841814 1 18263640658753710371

> <PUBCHEM_SHAPE_MULTIPOLES>
386.99
8.48
3.41
1.38
12.59
1.06
-0.15
-3.28
-0.95
-6.92
-0.1
-0.08
0.16
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
803.597

> <PUBCHEM_SHAPE_VOLUME>
227.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$