27914
  -OEChem-10091910043D

 16 16  0     0  0  0  0  0  0999 V2000
   -3.9450    0.0015    0.6443 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    0.0012    1.1756 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5809   -0.0012   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229   -0.0006   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -1.2088   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    1.2072   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -1.2080   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422    1.2079   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170    0.0003    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169    0.0006    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    0.8712   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.8732   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   -2.1572   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    2.1551   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542   -2.1577    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526    2.1581    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27914

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.11
10 0.36
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.56
3 -0.14
4 0.34
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 2 acceptor
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00006D0A00000001

> <PUBCHEM_MMFF94_ENERGY>
18.0719

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18113905987065202465
10857977 72 18412830200202124669
11062470 55 16415203368955861555
11132069 177 18343587339220893559
11401426 45 18412820288171908173
11769659 78 16153996853858025611
12119455 92 17131827638395354268
12251169 10 18411133658461713064
124424 183 17603584136701875213
15310529 11 16515692177245287973
16945 1 18410583885346454783
17846911 113 18272087184445484937
19026448 4 16200163079571192661
19026448 5 16153719729883496159
20645464 45 17846497028391312926
21040471 1 18266473013464876605
23380061 330 18342179990181062167
23402539 116 18271232872827633405
23402655 69 18267576907157293581
23552423 10 17682127912392185845
2748010 2 18049453547653168167
369184 2 17988918959817471838

> <PUBCHEM_SHAPE_MULTIPOLES>
206.76
5.72
1.2
0.92
0.02
0
-0.11
0
-2.28
-0.41
0.12
0.51
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
411.141

> <PUBCHEM_SHAPE_VOLUME>
125.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$