181262
  -OEChem-10171907063D

 22 23  0     0  0  0  0  0  0999 V2000
    3.2704    2.4074    0.0008 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7135   -0.7397   -0.0003 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0551   -0.2049    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.0714    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621    0.9328    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -1.4727    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798   -0.0068   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803   -0.0076    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    0.8028   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -1.6028   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    0.1218   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693    0.1208    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -0.4650   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635    0.1854   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    1.9202    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -2.3698    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   -0.0551   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548   -0.0565    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -2.6001   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094    0.1721   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105    0.1704    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2449    0.2854   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  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  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
181262

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 0.11
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.11
20 0.15
21 0.15
22 0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 hydrophobe
6 3 5 6 9 10 13 rings
6 4 7 8 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0002C40E00000001

> <PUBCHEM_MMFF94_ENERGY>
42.4498

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18114175324517309789
11471102 20 18410011035715027052
11615757 297 18413389834440741515
12236239 1 17703789206566845091
124424 183 17676483921833429642
12500047 106 16732980916496031299
12932764 1 17749103400483108851
13140716 1 18337951315858406370
13296908 3 17531248369921059801
13581323 91 15140676990550007883
13583140 156 16372104785116546916
13922767 16 18408882936753306384
14897335 6 18270113660132194220
14911166 2 18410296900406978702
15219456 202 18040154041176747877
15309172 13 18410295808910454151
15342168 16 18191594257385049573
15653759 3 17167581591867157856
15775835 57 18202003278088087581
16945 1 18410855434806926310
1813 80 17914630358382963838
18175812 5 17894352197873964454
18186145 218 18341335573661568700
19049666 15 17532643538671042685
19422 9 17846779628454302479
200 152 18272363162090831951
20279233 1 17749111071574267811
204376 136 18264771150239087160
20645477 70 18410007728331967358
20715346 28 17822012042280027109
21499 59 18268991054138330564
21639500 275 18341040921414178308
2255824 54 18342740702398759838
22854114 111 18410576205850217608
23048698 100 18201721760356700905
23402539 116 15267053710169136993
23402655 69 18341044117186195501
23557571 272 16805323258512905567
23559900 14 16588019066165490394
2748010 2 18193003836071667374
474 4 18270676605680262032
57096353 35 17703501203303362821
633830 44 18129678472691455188
77492 1 17703790314652537731
81228 2 16243467031209056906
9971528 1 18060137614294706984
9981440 41 16980934206396100808

> <PUBCHEM_SHAPE_MULTIPOLES>
300
8.35
1.65
1.04
0.18
0.64
0
0.61
0
-2.44
0
1.1
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
619.992

> <PUBCHEM_SHAPE_VOLUME>
172.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$