10702081
 OpenBabel05082101313D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -1.6858   -0.8323   -0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -0.3853   -0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -0.4571    0.4383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9319    1.0250    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -0.7938   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286    1.1322    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145    0.1701   -0.5938 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7385   -0.4062    0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421   -0.7783    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754   -0.0943   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    1.4200   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515   -1.0307    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464    1.6325   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    1.3558    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315   -0.2826   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -1.8668   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169    0.8176    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723    2.1478    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    0.6691   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919    0.6604    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -0.9404    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752   -0.4962    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -1.8649    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4905   -0.3978   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289   -0.4219   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654   -0.5547    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    1.8062   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693    1.8772   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    1.7546    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  1  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  6  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10702081

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
109
64
114
18
110
99
101
37
94
10
13
79
111
103
104
3
6
102
32
34
112
113
63
100
81
57
9
68
115
44
96
20
46
108
33
95
2
98
58
85
30
116
54
4
65
91
39
38
61
28
93
8
71
45
78
88
106
15
83
49
97
51
5
40
90
84
41
23
60
73
82
50
59
105
12
48
70
14
75
67
92
19
53
52
43
29
31
74
80
77
22
107
76
72
36
16
35
42
87
47
26
62
27
89
7
66
56
17
55
24
86
69
25
21
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.68
26 0.4
3 0.28
7 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 2 donor
4 5 8 9 10 hydrophobe
5 1 3 4 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00A34D0100000040

>  <PUBCHEM_MMFF94_ENERGY>
10.4544

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.51

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15936408918622199911
12162725 195 18409168783906471520
12897270 3 17775562018292312930
12932764 1 17060328600512051650
14325111 11 18130221562726499850
14993402 34 18408041809935980302
15775835 57 18113904883532940252
18186145 218 17967255265072481306
20201158 50 14836408021288688148
20279233 1 16128649739436206062
20528008 55 15357698582555157307
20645464 45 14418135110236965320
20645476 183 18411417323735030078
20711983 171 18272376317338523108
21293036 1 18413388756451455432
22096605 113 17749106712124264568
22485316 2 10807927159046448046
22926399 37 18187087290365876636
22959321 54 18333733550214592156
23380061 50 15719397247622421240
23552423 10 18125722279583829963
23557571 272 17346597461458769728
3248919 1 18408603634898406274
369184 2 16732985293088538403
528716 315 18202003230996109799

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.86
1.23
0.98
0.6
0.35
0.05
0.84
-1.67
0.48
0.02
0.15
0.04
-0.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
410.429

>  <PUBCHEM_SHAPE_VOLUME>
132.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
