688184
  -OEChem-10101915493D

 19 19  0     0  0  0  0  0  0999 V2000
    0.2868    3.0234   -0.0003 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7838   -0.8257   -0.0021 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6236   -1.6342    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861    0.4821    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    0.1805    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498    1.1821    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613   -1.1611    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026    0.8423    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -1.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848   -0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658   -0.4082   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870    0.3189   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -1.9997    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077    1.4756    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    1.6083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138   -2.5449   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769    0.9221    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076   -0.4032   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536    0.9674   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
688184

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.11
10 0.19
11 0.57
12 0.06
13 0.15
14 0.37
15 0.15
16 0.15
2 -0.19
3 -0.57
4 -0.55
5 0.12
6 0.11
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000A803800000001

> <PUBCHEM_MMFF94_ENERGY>
30.4155

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334573529600053561
10219947 1 18413953888221895862
11471102 20 18410006659011535701
12032990 46 18411424994593852822
12932764 1 17313370258505702379
13380535 76 17688865754249723248
14325111 11 18338797930715203363
14648413 74 18191587656230980841
16945 1 18266459798130081312
17990270 104 18265050408701183555
193761 8 17618222149460794982
20201158 50 18408603639072099475
20606313 2 18410571803492856581
20711985 365 17904761076917311543
20871998 22 18199475367885878894
21501502 16 18193278709404069215
221490 88 18119815956675475155
23402539 116 18271515412402468878
23402655 69 18341038624371436517
23526114 1 18266178511968687373
23552423 10 18194681694867761423
2748010 2 18411693309711517404
3071541 12 18194687187852027212
3071541 158 18261110802588645709
528886 8 18411976949124885491
7364860 26 18196935689046212241
81228 2 18121793733043240680
8809292 202 18259990391918954731

> <PUBCHEM_SHAPE_MULTIPOLES>
234.77
5.23
2.39
0.61
2.94
2.01
0
-1.78
0
-0.57
0
0
0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.374

> <PUBCHEM_SHAPE_VOLUME>
140.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$