41987
  -OEChem-04262410003D

 36 37  0     0  0  0  0  0  0999 V2000
   -5.9871    0.2787   -0.3311 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.6153    0.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -2.9937    0.9367 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    0.2306    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747    1.6226    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    1.3810    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    0.2439    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170   -0.9863    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -0.0702    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010    0.5684   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662    2.1598   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230    2.8811    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   -1.2369   -1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665   -1.8650    1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406   -0.0595    1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2879    0.5793   -1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1078    0.2654   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688   -2.3882   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -3.2264   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610    1.9992    1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592    0.6961    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    2.2563    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -0.3245    2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719    0.8150   -1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    2.0757   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713    1.2044   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    2.8959   -2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171    3.6605   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    1.9871    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344    3.2548    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -0.5665   -2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936   -1.7054    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1653   -0.3068    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137    0.8344   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -2.6227   -2.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -4.1373   -0.4103 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  3  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>
41987

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
20
21
23
18
14
12
16
11
4
19
22
5
15
3
17
9
13
6
8
2
7

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000A40300000001

> <PUBCHEM_MMFF94_ENERGY>
62.262

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 15941423718400674136
12532896 13 18053940942416727988
12553582 1 17980212889305111011
12592029 89 18408878564418668088
12644460 14 18131641079893964611
12707595 3 18192998119111864035
12730499 353 18337962285109648817
12788726 201 16965485569577473706
12895836 83 17682701845147410324
133893 2 18338251366241605312
13533116 47 18272369768383601067
13681431 1 18269554927694122450
13955234 65 18411139125838984667
15163728 17 17823719596813166716
15502722 9 18411138038980188765
15906896 17 17688023537217527130
1813 80 17772197405384992366
18915476 22 18410866477041244195
20361792 2 18055630608036013111
20369508 70 18189612748743165547
20388580 30 18129384804234038887
20554085 129 17845355808415676368
20567600 347 18339359802621478894
20600515 1 17479163172868823048
20645477 70 18413386515122254711
20671657 53 18122341281291378819
21033648 29 13697242596888664165
21054139 6 17984970755612586623
21524375 3 18194960979348029496
22182313 1 17896056467426684635
2255824 54 18342739572474305207
23114952 82 18334013856870462861
23419403 2 17621373195156986310
23557571 272 16950557749526226629
23558518 356 17334760367775970804
23559900 14 17676497116157741727
23598291 2 17845669036259406377
266924 1 17774452602649625801
3060560 45 18340767164720805348
312423 11 18129670699423044305
3286 77 18189893115829134943
4340502 62 18337958995244009635
458136 41 18338529641124678281
474 4 18341613762809099288
59755656 215 18408605859586061420
6025842 7 18341607127485326295
6049 1 17968101854988078813
6138700 20 18412551981934179270
633830 44 17844269490532027808
6669772 16 18341053025549520342
7364860 26 18412825763664418690
7615 1 17632301112624099985
81228 2 17261872148764186392
81539 233 18337389439061194248
8272917 22 18411697686293786961
84936 31 18412261727031479038
9841814 1 18263640658753710371

> <PUBCHEM_SHAPE_MULTIPOLES>
386.99
8.48
3.41
1.38
12.58
1.07
-0.15
-3.29
-0.95
-6.92
-0.1
-0.08
0.16
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
803.586

> <PUBCHEM_SHAPE_VOLUME>
227.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$