12049468
  -OEChem-04252403143D

 14 14  0     0  0  0  0  0  0999 V2000
   -2.8890    1.9357    0.0006 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -2.2485    0.0007 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -1.1838   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361    1.4031   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -0.6528    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601    0.3702    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.7268    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434   -1.5209    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -1.0094    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    1.2383    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737    0.9412   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -2.5961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    2.3150    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289   -2.1543   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  3  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12049468

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.11
10 -0.15
11 0.48
12 0.15
13 0.15
14 0.45
2 -0.11
3 -0.53
4 -0.56
5 0.08
6 0.07
7 0.11
8 -0.15
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 hydrophobe
1 3 donor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00B7DC3C00000001

> <PUBCHEM_MMFF94_ENERGY>
21.2996

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11489717345730122236
13380535 21 18338245877009604361
13380535 76 18409724045514998625
14325111 11 18410855477598473636
14648413 74 18266180539124536386
14897335 6 18339354180535779029
15219456 202 18410295774349891938
16945 1 18266740366567986183
193761 8 18410856516774694535
19973954 147 18410855412909966779
20510252 161 18199472245313065432
20511035 2 18128800963549036222
21040471 1 18410856559639964960
21501502 16 18411416176793651671
2334 1 18410573980983168835
23402655 69 18341315723013894997
23463225 33 18334287678594928680
23526114 1 18411700950410792790
23552423 10 18334859381211995470
2748010 2 18410015394727082919
5084963 1 17986960849730473504
53812653 166 18343862238165253209
68250623 7 18411420570545390359
7364860 26 18270117912139365206

> <PUBCHEM_SHAPE_MULTIPOLES>
227.41
4.63
2.4
0.63
0.76
0.14
0
-1.1
0
-0.87
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.579

> <PUBCHEM_SHAPE_VOLUME>
140.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$