7136
 OpenBabel05082101303D

 29 29  0  0  0  0  0  0  0  0999 V2000
    1.2519    1.6194   -0.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -0.5887    0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   -0.1117   -0.8424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979    0.1553    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627    0.4180    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926    1.0166   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775    0.7702    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -0.9525    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421   -0.3375    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632   -1.1990    1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039   -0.2438   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    2.7240    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124   -0.7859   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612   -0.5280   -1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -1.9564   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541    0.0460    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686    1.4952    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    1.8825   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -1.6328    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -2.0640    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0615   -0.4816   -0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    3.3754    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    3.2969   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    2.3752    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -0.9986   -2.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -0.3124   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813   -2.7655   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270   -2.3470   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -1.6570   -1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7136

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
43
73
40
109
104
91
102
108
93
107
21
6
79
95
80
51
86
98
92
83
67
87
66
5
103
84
42
50
74
89
46
90
32
58
101
57
45
65
85
75
27
82
13
49
47
23
62
81
63
18
96
105
38
88
24
68
41
110
97
56
99
25
100
20
8
52
60
11
64
72
14
106
17
77
78
71
53
37
48
12
10
30
2
9
35
28
54
16
19
61
59
94
70
15
26
76
34
31
44
55
7
36
39
3
29
33
4
69

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 -0.29
12 0.28
13 0.66
14 -0.3
15 0.06
18 0.15
19 0.15
2 -0.23
20 0.15
21 0.15
25 0.15
26 0.15
3 -0.57
4 -0.14
5 0.28
6 -0.15
7 0.08
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
1 3 acceptor
6 4 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
00001BE00000002B

>  <PUBCHEM_MMFF94_ENERGY>
59.8303

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 17968935271706028165
11769659 78 17274532140358100439
12670546 177 18114465668707072871
13380535 76 18191299592542388088
13760787 19 16773798091070012171
14250199 8 18410857689612191089
14350558 41 17275102829863538839
14911166 2 18186523189508679003
14993402 34 18341896281304509886
15219456 202 18117570727855518536
15279308 100 17676201398963774401
15775835 57 17022906748125503427
16945 1 18260264127332540355
18186145 218 18114455730374003197
20201158 50 18335996293652270970
20233049 118 16878216502651808740
20645477 70 18339632439125109407
20671657 53 18336259059572033673
21256008 61 18342737424879491276
22112679 90 17903626393986855177
23402539 116 18265050237372126382
23493267 7 15068342289607163473
23598291 2 17917719023841817285
25 1 17676765379820084235
2748010 2 17897174726074640755
3060560 45 18189036664827277735
7364860 26 18271246131001805584
81228 2 18048333145426290312

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
5.97
1.92
1.39
2.57
1.03
0.12
-1.08
2.52
-1.7
0.22
0.64
-0.57
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
598.625

>  <PUBCHEM_SHAPE_VOLUME>
166.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
