19810900
  -OEChem-04262421293D

 14 14  0     0  0  0  0  0  0999 V2000
    1.8817    2.7151    0.0007 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -2.4996    0.0010 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456   -0.2502    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816    0.1960    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872   -0.1339   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971    0.0384    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    1.1149   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -1.2965   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265    1.2010   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756   -1.2105   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233    0.1254    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142    2.1740    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -2.1259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    0.6443    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  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  1  0  0  0  0
  5  8  2  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  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19810900

> <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 -0.19
3 -0.53
4 -0.56
5 0.08
6 0.07
7 0.11
8 0.19
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 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>
012E4A5400000001

> <PUBCHEM_MMFF94_ENERGY>
18.1931

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410291453644492901
11471102 20 18410288095349455917
13380535 76 18123746723508083980
13380536 305 18410580625408495068
14325111 11 18338797952448743041
16945 1 18410855447322407173
193761 8 17906452478262403906
20201158 50 18334858290532824083
20511035 2 18117285971729359398
20645477 70 18341609331046317855
20871998 22 17982736263995377534
21040471 1 18050286174002487780
2334 1 18050568744074260289
23402655 69 18267570327035157669
23552423 10 18412259566863427775
23559900 14 17910691083531968852
241688 4 17834116346825931176
2748010 2 18120944059572986284
528886 8 18411133679567154496
7364860 26 18341896294305443172

> <PUBCHEM_SHAPE_MULTIPOLES>
214.19
4.13
2.4
0.6
3.04
0.31
0
-1.81
0
-1.79
0
-0.03
-0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.795

> <PUBCHEM_SHAPE_VOLUME>
126.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$