16305
  -OEChem-10171907443D

 23 24  0     0  0  0  0  0  0999 V2000
    5.1695    1.5671   -0.1250 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1667    1.5674    0.1250 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -1.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -0.8535   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835   -0.8411    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    0.2381   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    0.2382    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -1.2242    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224   -1.2242   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    0.9592   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910    0.9593    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189   -0.5032    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161   -0.5030   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    0.5886   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504    0.5888    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006    0.5353   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    0.5320    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -2.0735    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -2.0737   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840    1.8043   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    1.8044    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344   -0.8050    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317   -0.8047   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  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
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16305

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.11
15 0.11
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.11
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.17
4 0.08
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00003FB100000001

> <PUBCHEM_MMFF94_ENERGY>
47.1165

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17967257494028736524
10498660 4 17989489623347813488
11046707 91 8574438612041823630
11089746 13 18341043103953916420
11640471 11 18410583885051237316
12236239 1 18410571786133626246
124424 183 15285626737963434446
12633257 1 15647342973536405028
14739800 52 17986652944443181896
14897335 6 18342176635542708455
15342168 16 17968106351312351493
15775835 57 18410576188469810404
18186145 218 18040433261311718719
19049666 15 15503758720722334915
19784866 240 10231758889900522953
20112054 13 17967534570863860668
20279233 1 15574709209756771834
20300324 65 17846781857420944645
20645476 183 18343017813725666767
20645477 56 18060140946783205293
20871999 31 17274811498379833511
212847 35 18342453712446502064
21713013 43 13254788023807564761
23402539 116 17989481935403579580
23402655 69 18272932717313739844
23557571 272 17346319357688494847
23559900 14 17561085770120524686
2871803 45 12607402174247383965
296302 2 18408884044385370253
3472631 163 18273498978951138837
4028521 119 18060703892025226745
42 15 11891330945897207917
4340502 62 17677062244271226531
465052 167 8574129688652337081
474 4 18114465642710239904
5104073 3 18113612421945315610
633830 44 18409728439356700718
7364860 26 17843968043957390910
83771 10 9655578504392976906

> <PUBCHEM_SHAPE_MULTIPOLES>
314.71
10.17
1.65
1.01
0.03
0.12
0
6.35
0
0
0
0
-0.01
-0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.251

> <PUBCHEM_SHAPE_VOLUME>
187.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$