13061
  -OEChem-04192408413D

 25 26  0     0  0  0  0  0  0999 V2000
    1.1040   -2.7229    0.4515 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -0.3830   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -0.0464   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421   -0.0736   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969   -0.9756    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    1.2259   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637    1.1424    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837   -1.0002   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -0.6234    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726    1.5780   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269    1.4316    0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470   -0.7111    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    0.6534    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686    0.5049    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -1.4220   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.1965   -2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    1.9541   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910    1.9020    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -1.9512   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -1.3303    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928    2.5712   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    2.3803    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585   -1.4323    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    0.9276    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749    0.7306    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13061

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
7
4
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
17 0.15
18 0.15
19 0.15
2 0.29
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.14
4 -0.14
5 0.11
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 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>
0000330500000001

> <PUBCHEM_MMFF94_ENERGY>
40.015

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18342182107204300162
11031198 65 13470692563485351036
11132069 177 18060423529787800701
11471102 22 17821722832410081728
12202030 40 16082207381648753666
12251169 10 18411419479697303381
12382932 28 18342740689281508945
12696612 119 18408606924653223516
12932764 1 18261682471562638973
13296908 3 14418135144728682973
13693222 15 17894627062964565165
13764800 53 17131844157229925921
14144814 61 18410575080505385141
14787075 74 17475512154203547287
15309172 13 18187358865806706766
15775835 57 18131070454375159944
16945 1 18335136449467611374
19050596 39 18411982472705879945
200 152 18339906204429854023
201361 129 18341615880317426170
20233049 118 17131829833424394728
20279233 1 15936404563498903681
20361792 2 15285363916056142063
20525323 117 18059851783714795317
20559304 39 18411424977181686716
20645477 70 17968360287096189319
20671657 53 8502660311369322154
21730867 7 18113899359909474766
22445834 79 18337108956295853523
2748010 2 17830154828164710918
276578 36 18341898502155938654
305870 269 18411699850862261126
549884 4 11239996741565959247
57812782 119 16370718257771886529
7097593 13 18194682557892775371
7364860 26 18200600172460191902

> <PUBCHEM_SHAPE_MULTIPOLES>
294.06
6.3
2.06
1.08
2.08
1.09
-0.1
-1.3
1.96
-0.91
0.28
0.02
-0.02
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.211

> <PUBCHEM_SHAPE_VOLUME>
166.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$