5283292
 OpenBabel05082101313D

 31 30  0  0  0  0  0  0  0  0999 V2000
    2.9262   -2.4381    0.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696    1.2264   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    1.9938   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -0.5866    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    0.6071    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717   -0.2942   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709   -0.4243   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    1.7210   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456    0.8930    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626   -1.0382    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -1.6600   -1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    1.4772   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    1.5680    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.0691   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    1.7265   -1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458   -0.7239    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073   -1.4971    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989    1.4947    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751    0.4217    2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679   -0.7207    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -0.5963   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047    0.4529   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419   -0.2788   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954    2.1714   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    0.5134    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749   -0.8336   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322   -0.7437    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327   -1.5233   -2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -2.5451   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012   -1.8514   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -2.6169    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283292

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
62
133
115
47
101
9
5
40
136
37
48
59
110
103
11
94
1
76
23
131
41
27
17
126
70
98
104
3
112
93
4
31
71
54
119
106
29
50
132
34
107
65
36
46
51
55
15
75
121
87
120
16
92
108
63
137
129
24
26
100
123
81
32
72
117
33
69
86
88
116
73
10
109
39
61
130
79
43
25
96
97
91
77
6
49
84
52
22
8
18
21
127
125
135
38
85
53
82
42
118
90
114
28
44
56
68
113
124
58
66
99
134
20
14
30
35
102
78
13
74
89
95
83
7
12
111
67
45
60
57
19
64
128
80
105
122

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.28
24 0.15
25 0.15
3 0.14
31 0.4
5 0.14
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00509DDC00000085

>  <PUBCHEM_MMFF94_ENERGY>
12.6599

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15410628007449546513
11137873 295 18186803556563142827
12841375 7 18269001899215635598
12932764 1 18058188256887347737
15757776 16 18340206422337895556
17834072 14 18114165437671198000
18522851 268 17243864759773375335
20201158 50 18041278871641982608
20606313 34 18341895138948502677
20621476 51 17688568495284901322
20645477 70 18042125512959875323
20653085 51 11242252918004086272
20711985 344 17532364258381013420
20724930 33 18270116803853128038
20828058 19 18411134701727198764
22802520 49 17531245110405204093
23532345 11 16916797244852926147
23532345 88 18334292114763467333
58143232 49 18272365378109509318
58245506 1 17967531294072878133
58999712 64 18272926128965841494
59391676 29 18272647991247311383
6338986 31 18410286986941814852
9882013 296 14117506692699904439

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.73
2.3
1.23
0.97
0.56
0.14
4.12
-0.85
-1.48
-0.37
0.93
-0.1
-1.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
397.103

>  <PUBCHEM_SHAPE_VOLUME>
141.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
