69804261
  -OEChem-04192400213D

 28 28  0     0  0  0  0  0  0999 V2000
   -4.5861    1.0585    0.5740 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1119   -0.5183   -0.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073   -0.3838   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401    0.5352    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    0.3934   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -0.1727   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044   -0.2498    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458   -0.8135    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308   -1.1655   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460    1.1720   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    0.5313    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610    1.5241   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293   -1.9109    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987   -0.9337   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -1.1464    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2373    1.0928    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    1.2707   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915    1.1203   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558    0.9244    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1533   -0.7966   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6030    0.4280    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307   -0.9707    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326   -2.2098   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554    1.9745   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    2.5770   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366   -1.8424    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2458   -1.8719   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673   -2.9004    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69804261

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
40
22
15
20
12
18
9
24
26
33
4
17
7
45
19
10
25
39
32
2
37
41
23
28
14
43
21
16
29
3
6
34
13
11
42
38
5
31
8
44
35
27
46
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.11
10 -0.15
11 0.11
12 -0.15
13 0.14
2 -0.36
23 0.15
24 0.15
25 0.15
5 0.28
6 0.08
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 acceptor
1 7 hydrophobe
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
042920E500000001

> <PUBCHEM_MMFF94_ENERGY>
30.6382

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411709768031340565
11401426 45 18412261723269449781
114248 4 8358254848245218632
12119455 92 17346597456514845357
12251169 10 18335423452183490708
13214271 11 18273494580877630429
13760787 5 16660649582949445422
13897977 58 18410296951735674004
14251718 22 8646764500360922120
15219456 202 17988653951655917998
16945 1 18265916704237841485
18186145 218 11530477865285507238
187816 3 11167934754140503973
19050596 39 18334016111944382412
200 152 14995997744514198300
20279233 1 17988932158062062134
20645477 56 18341051834894318549
20645477 70 16558194778886218692
20828058 44 18408884040554594194
21119208 17 11455885867281496360
21339142 126 17749385940907153813
21637258 2 15647345194799083521
21650355 55 18408604798771070777
2297311 6 18342470235734238012
23402539 116 18412819209776544399
23402655 69 9871480811342280266
23559900 14 18198363791911311942
2748010 2 17758132401730309829
42 15 18334293163357901282
5104073 3 18337112370900499040
573450 72 18260259746629474034

> <PUBCHEM_SHAPE_MULTIPOLES>
267.61
10.54
1.54
0.78
13.51
0.28
-0.04
-0.54
-3.52
-1.88
-0.07
0.1
-0.02
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
522.178

> <PUBCHEM_SHAPE_VOLUME>
166.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$