108023
  -OEChem-10171907063D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.6050    0.1122   -2.9687 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4819   -2.9209    0.1104 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4790    2.9054    0.3292 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -0.1027    2.7031 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2450   -0.0116    0.3445 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5772    0.0142   -0.3503 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5521   -0.0011    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913    0.0021   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    1.2044    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -1.2099    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497    0.0497   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346   -0.0426    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396   -1.2130    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    1.2012    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286   -0.0400    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437    0.0524   -1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -0.0075    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832    0.0075   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    2.1446    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002   -2.1476   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -0.0794    2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530    0.0894   -2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108023

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 -0.15
11 0.11
12 -0.15
13 0.11
14 0.11
15 0.11
16 -0.15
17 0.11
18 0.11
19 0.15
2 -0.11
20 0.15
21 0.15
22 0.15
3 -0.11
4 -0.11
5 -0.11
6 -0.11
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 hydrophobe
6 7 9 10 13 14 17 rings
6 8 11 12 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0001A5F700000001

> <PUBCHEM_MMFF94_ENERGY>
52.9489

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17894627045758270344
11370993 144 18261403195872941105
11471102 20 18410571795345910176
12236239 1 17632574954842395483
12670546 56 17775002362478548753
12916748 109 15769781285828520673
13140716 1 18267014150123329498
13533116 47 18342174449663012715
13538477 17 17131537449024984719
13544592 145 17749672887740862019
13583140 156 18271809089908619225
14289901 80 18410853282943765793
14386348 63 17603587413155494667
14739800 52 15983954061093055898
15342168 16 18119525689853470964
15842332 3 17703504467088007047
16945 1 18411410714243935214
1813 80 17915188918943079558
18785283 64 18115878563019246412
19049666 15 17605538964785214476
19784866 34 18126558157914288416
200 152 18343294856264095771
20279233 1 17821449049472021547
20600515 1 16443059530453090181
20645476 183 17703781578657455367
20645477 70 18336257947144238766
21033648 29 17968087642825511545
21065201 7 16370721508930202651
2255824 54 18343581841863481150
2297311 6 16153708687359125758
23402539 116 15936408961477031523
23526113 38 17968927579561941546
23557571 272 17022895727149537244
23559900 14 16660360355535763714
23598291 2 17775279521303543516
2838139 119 18125999370327904969
31174 14 18335134268030406766
3286 77 18262235512794575142
4409770 3 15682282906240983671
474 4 18200025295720245344
602551 16 16226334810455042312
6049 1 17822013068872163076
621550 5 17751378191652277734
633830 44 17987251091242116764
7495541 125 17458349671590623096
7615 1 17632286874221924977
77492 1 17632292384627912357
8272917 22 18343303639050379103
9981440 41 16335226233334655400

> <PUBCHEM_SHAPE_MULTIPOLES>
406.09
10.45
2.07
2.04
3.08
0.02
-0.6
0.08
2.92
-4.4
0.3
2.88
-0.03
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.79

> <PUBCHEM_SHAPE_VOLUME>
249.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$