67688277
  -OEChem-04262407233D

 35 38  0     0  0  0  0  0  0999 V2000
    3.1371   -0.1563   -2.6872 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8497    0.4667    0.1393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -0.3365    0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3893    1.9511    0.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.8605    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770    1.4505    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833    0.1350   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065   -0.7660    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -0.2138    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    0.9985    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497    2.1848    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264    2.8024    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525    1.4871   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    3.1682    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109   -0.3257   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981   -2.1279    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357   -0.7664   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -0.6985    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5733   -1.6920   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5156   -2.5939   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649   -1.8037   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344   -1.7358    1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -2.2884    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983    2.4631    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    3.5823    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4171    2.2580   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    4.2176    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1410    0.3760   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -2.8545    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030   -0.2812    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5972   -2.0516   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7117   -3.6622   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895   -2.2478   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -2.1134    2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878   -3.0960    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  2  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67688277

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
10
24
19
20
17
2
32
5
27
18
8
23
3
22
21
26
28
7
25
6
31
15
16
11
9
30
14
12
4
13
29
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.11
10 0.62
11 -0.15
12 -0.15
13 0.16
14 -0.15
15 -0.15
16 -0.15
17 0.11
18 -0.15
19 -0.15
2 -0.62
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.62
5 0.31
6 0.31
8 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0408D75500000001

> <PUBCHEM_MMFF94_ENERGY>
73.78

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.629

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17171505590560316522
10928967 22 18335433373584831755
11405975 8 18413672418110189929
11720765 8 12613573708135551554
11796584 16 18264486179090127118
12107183 9 18341339877635836585
12363563 72 18412549782156562496
12553582 1 18337110051512286840
12596599 1 18201733820371556938
12633257 1 18341906164493561385
13140716 1 18342453716499220560
13533116 47 18267583684087632979
13955234 65 18125722541487346777
14178342 30 17915750781536200913
14528608 73 8070029960919390635
14848178 96 8718557111574634879
14866123 147 18125444112222535097
15196674 1 18410854408510118273
15342816 4 18408891720030083148
15352361 1 18411417293490559866
15664445 248 17825398628378393676
17349148 13 17917997187329794237
17492 89 18339078323608640531
17857418 61 18409163316328993539
193927 3 18272094889500775767
1979834 28 17346607373610650087
20028762 73 18202277039620760911
20403669 9 18342178864630897647
20567600 70 18336539499878377370
20600515 1 18200031712359460088
20626108 58 18260267421852109076
20645477 70 18339079409902647717
21033648 29 16845286086276190947
21279426 13 18335127705868939853
221490 88 18336833107552071568
23366157 5 18188493617341102868
23559900 14 18339353158607960265
239999 70 18199758114426272716
25222932 49 18124877017219517422
3004659 81 18113901533458689534
312423 11 18338247049841793809
314173 41 18410577283950098082
335352 9 18410571748360057877
3421961 26 18341046406372154688
44062 13 18335135354773144717
463206 1 18260830354236012034
465052 167 18342742922543450142
50009960 94 17973976703991844442
5104073 3 18272092729702068865
559249 180 18262231098048171227
59755656 215 18194402414609504084
6823239 73 17987815080503270940
7970288 3 18337668599325586218
8863177 126 17969517076877486267
960060 61 17821733857327484190
9709674 26 18264209295528511963
9841814 1 18341055198228238296

> <PUBCHEM_SHAPE_MULTIPOLES>
464.33
12.27
3.24
1.31
7.25
1.12
0.78
-10.13
-0.05
-0.35
-0.41
-2.41
-0.42
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1032.593

> <PUBCHEM_SHAPE_VOLUME>
253.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$