70961103
  -OEChem-04232410003D

 31 31  0     0  0  0  0  0  0999 V2000
   -4.5669    0.3887   -0.5495 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    1.0400    0.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703    0.3347    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047   -0.8555   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716   -0.1097    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -0.5118    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119    0.8814    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739   -1.8498    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -0.3508    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8885   -0.4097   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125    0.5594   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    1.9523   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010    1.7915   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432   -2.8608   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728    1.0117    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    0.9263   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -1.5356   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -1.4205    0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101   -0.6527    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   -0.7765   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831   -2.2301    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551   -1.8144    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434   -1.1921    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466    0.2487    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416   -1.2777   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    0.1289   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674    2.9142   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696    2.6376   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -2.5312   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -3.8299   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627   -3.0093   -0.6360 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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70961103

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
48
44
95
18
30
72
63
16
38
35
81
53
60
74
92
76
47
34
9
28
25
4
65
8
67
20
69
11
43
12
32
55
31
2
70
49
78
39
42
24
91
68
73
64
86
71
33
54
23
27
1
19
22
79
80
58
15
85
21
46
36
61
90
10
66
13
6
93
62
14
82
51
88
37
50
57
89
96
59
7
56
77
29
41
40
17
5
94
75
45
26
52
84
87
83

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.11
11 0.11
12 -0.15
13 -0.15
2 -0.36
23 0.15
27 0.15
28 0.15
5 0.28
6 -0.14
7 0.08
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 10 hydrophobe
1 14 hydrophobe
1 2 acceptor
6 6 7 9 11 12 13 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>
043AC7CF00000003

> <PUBCHEM_MMFF94_ENERGY>
31.7631

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410577284161731254
11127187 94 18335134310769063703
11458722 379 18408038511422650571
12555020 224 18412535501438114327
12757275 245 18410295826232624726
13544592 145 18271799142432234185
14115302 16 18333454252490791333
14911166 2 18335693936713424309
15048467 5 13912319054567121653
15669948 3 18261382330547342074
16945 1 18262778740891253785
17804303 29 18413389860368969873
17870717 6 18341062830495847894
18186145 218 15502656061389757868
19141452 34 18201161052540069667
200 152 17346875633093906808
20279233 1 18131637768305426358
20374829 77 18410289224867786938
20432913 95 16128660721952340902
20645476 183 17167861954853566507
20645477 70 17418092088500420660
20871999 31 18187361068961542247
21267235 1 18335708282088848259
22485316 2 18411417319851025498
23402539 116 18343293743983955237
23403322 49 18341896281710763054
23557571 272 18272375218243899756
23559900 14 18340481261965018016
2748010 2 18046895254863200849
4175511 318 17967807224204488639
559249 180 17972028155266073530
58051976 100 18334294279622247390
8809292 202 18409729586007129330

> <PUBCHEM_SHAPE_MULTIPOLES>
288.19
9.8
2.2
0.8
14.97
1.11
0.03
1.95
2.66
-2.28
0.26
-0.06
0.07
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
561.209

> <PUBCHEM_SHAPE_VOLUME>
178.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$