11403793
  -OEChem-04192416473D

 18 18  0     1  0  0  0  0  0999 V2000
   -2.3572   -2.1775    0.6961 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463    2.2554   -0.6903 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0120    0.3587    0.1869 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117   -0.5046   -0.2506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4398   -0.2890   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175   -0.8403   -1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    0.4630    0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176    0.5980    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942   -0.6397   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561    0.6636    1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134    0.1123    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880   -0.7014   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271   -1.4290   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    0.8907    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747    0.3479    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680    0.8232    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504   -1.0756   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    1.2477    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11403793

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 -0.15
11 0.18
13 0.15
14 0.15
17 0.15
18 0.15
2 -0.23
3 -0.18
4 0.37
5 -0.14
6 -0.15
7 -0.15
8 0.23
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 2 hydrophobe
6 5 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00AE021100000001

> <PUBCHEM_MMFF94_ENERGY>
23.7333

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18340761564082853791
124424 183 18272642412153196458
12500047 106 18262511507493138690
12716758 59 18336552603491307123
12932764 1 18335992990484725826
13380537 58 18260830337292733071
13839132 238 18264767666872826397
15219456 202 18201443532069233046
15775835 57 17749949930200741621
16945 1 18334861618821086175
17844478 74 18271251645755267539
18534176 82 18411132541685761549
19026448 5 17822008735761727714
20201158 50 17917712379068162607
20645477 56 18335424530209855861
20645477 70 17274547516609948630
21061003 4 17489035975247119907
21930827 45 18409448059912628771
21947302 44 17984696723487242829
23402539 116 18336535089052381383
23402655 69 17345464891520905141
23493267 7 18411698747197902872
23526113 38 18060138695761783123
23557571 272 18411145748430855973
23559900 14 18198626537026449246
25 1 17914613852538749537
2748010 2 17917722270588913582
305870 269 17898283901473758441
5084963 1 18130223881913855139
528886 8 17203324494356460554
81228 2 18335429006187978355

> <PUBCHEM_SHAPE_MULTIPOLES>
240.13
5.41
1.96
1.11
3.22
0.09
-0.05
1.01
0.34
-2.68
-0.04
0.2
-0.05
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
452.202

> <PUBCHEM_SHAPE_VOLUME>
153.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$