7748
  -OEChem-04262409303D

 14 13  0     0  0  0  0  0  0999 V2000
    3.2615   -0.1166   -0.0333 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -0.4639    0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    1.3514    0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    0.4188   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -0.4039   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498    0.1438    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -0.9297    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792    1.0530    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    1.0492   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576    0.2409   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -1.0570   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -1.0532    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -1.5638   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478   -1.5116    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7748

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.23
2 -0.43
3 -0.57
4 0.28
6 0.66
7 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00001E4400000001

> <PUBCHEM_MMFF94_ENERGY>
4.475

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410292501595381394
12932764 1 15554154883468019830
14325111 11 18410575076094269318
16714656 1 18342457015344800798
21293036 1 18408327700445078278
23552423 10 17972322806775212554
29004967 10 18409170986976820146
5460574 1 9295286144630664162

> <PUBCHEM_SHAPE_MULTIPOLES>
138.26
5.15
1.01
0.61
0.37
0.15
0
-0.71
0.08
-0.17
-0.01
-0.07
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
236.504

> <PUBCHEM_SHAPE_VOLUME>
94.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$