6858766
  -OEChem-04232408453D

 26 27  0     0  0  0  0  0  0999 V2000
   -0.7543   -2.0610   -0.0993 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    0.0669    0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -0.4899    0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    1.3822   -0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3244    0.3422   -0.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4655   -1.9192    0.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688    1.5527   -0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    0.4249    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679    0.3299   -1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839    0.2474    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    0.7091    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358    0.0577   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519   -0.0250    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6277   -0.1198   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845   -0.2179    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177    0.2913    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813   -0.5714    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429    0.4662   -2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715    0.3187    2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    1.7686    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4623   -0.0162   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4908   -0.1632    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6928   -0.3319   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050    1.3929    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612   -2.3966    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -2.5169    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  5 17  2  0  0  0  0
  6 17  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6858766

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
8
9
7
2
12
5
4
11
6
10
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.11
10 -0.15
11 -0.18
12 -0.15
13 -0.15
14 -0.15
15 0.12
16 0.38
17 0.27
18 0.15
19 0.15
2 0.77
20 0.15
21 0.15
22 0.15
23 0.15
24 0.06
25 0.4
26 0.4
3 -0.65
4 -0.42
5 -0.34
6 -0.88
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 3 acceptor
1 6 donor
4 2 5 6 17 cation
5 2 4 5 7 17 rings
6 8 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0068A80E00000001

> <PUBCHEM_MMFF94_ENERGY>
40.5388

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17895186766841121928
10912923 1 17704071793655203507
11128504 68 17703505575200287704
11287383 113 18040436615628169617
12107183 9 17125098451155861915
12236239 1 17917711293058608621
13533116 47 17917712358247895546
13675066 3 17749111110023069646
13760787 5 18343581828461380637
14123238 8 17632859724148744925
1420 363 17894917321444665467
14573314 32 16732981981705923091
17834072 33 17704068516779876741
17844677 252 18334861584424885957
19489759 90 16153705423453103453
200 152 18342735204877349209
204376 136 18410013251791901999
20645477 56 18187921824323676116
20645477 70 18410575038078334918
21033648 29 18188473748954240933
21033650 10 16628872567341168696
220451 1 17846782914014632551
2297311 6 16805329864404643629
23402539 116 17917710184614401801
23536379 177 16056885714739033246
23557571 272 16878508917279526911
23559900 14 18271240625375549320
34797466 226 16588321474385559999
3545911 37 18408887360801716780
42788 4 18409166610510698853
474229 33 18411701002256647663
5104073 3 18339075012309935034
542803 24 17632580456748372641
69090 78 18412261744216960294
90127 26 17967535644621762260

> <PUBCHEM_SHAPE_MULTIPOLES>
325.91
13.72
1.42
0.96
5.39
0.65
0
-1.39
0
1.58
0.03
-1.56
-0.04
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.432

> <PUBCHEM_SHAPE_VOLUME>
189.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$