13615306
  -OEChem-05112401053D

 47 46  0     1  0  0  0  0  0999 V2000
    7.7089    1.6341    0.0970 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3263   -2.0450    0.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -1.0659   -1.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -0.0493    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    0.5378   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023    0.6017   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -0.1994    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    0.0920    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103    0.3296   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    0.7488   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4699   -0.3918    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466    0.1698    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7766    0.1282   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    0.8515   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0190   -0.5929    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2785    0.3346    0.4288 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3124   -0.1196   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367   -0.9641   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    0.0605    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -1.1256    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442    0.4668   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318    1.6022    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    0.4575   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609    1.6848    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099   -1.2685    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -0.1096    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.2609    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -0.9934    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993    1.3984    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1694    0.2474   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545    0.5980   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    1.8304   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3761   -1.4623    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5175   -0.2999    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852   -0.9082    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    0.3039    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8681    1.2014   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7345    0.0199   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    1.9315   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914    0.7081   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0878   -0.4488    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9142   -1.6709    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332    0.2472    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2931   -0.2869   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1661   -0.6648   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4695    0.9486   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6053   -2.8871    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 47  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13615306

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
6
38
55
52
56
41
22
21
37
27
3
54
48
9
12
36
14
26
23
30
59
51
57
11
15
8
2
43
10
33
39
20
4
24
32
53
34
46
16
49
58
42
35
13
44
40
7
19
50
47
45
31
28
5
18
17
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.23
16 0.29
18 0.66
2 -0.65
3 -0.57
47 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 18 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00CFC0CA00000001

> <PUBCHEM_MMFF94_ENERGY>
5.09

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18340206284667502479
11315181 36 18341898515626403489
11638347 137 15123514683666707790
13533116 47 17847062152384344874
13885169 127 18409448064651110377
14123256 10 16660641860550754641
14251764 18 17561367279113958865
14251764 46 18410573993741398729
15510794 2 18040718082489803786
155225 1 11602831207563446086
15690457 1 17775000194116260495
15716309 27 17847059986681493773
16120349 18 18410009983480363604
21095086 128 18343017805610271175
21150785 3 14779265311045108515
21315763 28 18342457054479970169
21362267 20 18201154456199330375
21362267 313 14620250593894276063
232437 2 18201719575115185063
23521765 1 18342175579450148113
246663 6 18410857659731679051
28498 318 18408039602786981149
33532 11 18410009918596781930
33684 2 17022899060028496608
5283156 175 18272934920922028489
67123 10 18410574011348724225
8209 1 18113616798844186393

> <PUBCHEM_SHAPE_MULTIPOLES>
364.64
35.41
1.22
0.77
46.25
0.27
-0.06
3.74
-3.51
-3.34
0
-0.44
0.08
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
653.778

> <PUBCHEM_SHAPE_VOLUME>
236.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$