3017534
 OpenBabel05082101313D

 32 31  0  0  1  0  0  0  0  0999 V2000
    1.9685   -2.5743   -0.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    1.7075   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139    0.7220    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    1.0535   -1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658   -0.3962    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126    0.4989   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874   -1.3770    0.1124 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3397   -0.7544   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581   -1.3554    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783   -0.4041    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196    0.8420    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489    2.0375    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    2.5230    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207    2.1626   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672    0.3108    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    1.2760    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130    1.8126   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    0.2841   -2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   -0.9789   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327    0.0371   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    1.1858   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -1.6768    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257   -1.4111   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3767   -2.1397    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -1.8357    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626   -0.8322    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -0.9323    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166   -0.1615   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.7482    1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361   -2.9447   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    2.8933    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    2.1824   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  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  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  3  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  1  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3017534

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
82
63
17
7
38
119
141
71
140
72
49
133
14
47
110
10
114
36
51
40
136
18
121
105
145
5
16
120
48
139
125
111
28
81
106
23
76
6
19
113
129
62
52
9
116
54
146
96
20
67
30
31
142
132
78
15
80
88
83
94
55
108
25
4
22
74
34
107
65
118
102
101
46
138
44
33
53
144
64
89
104
61
56
3
127
2
131
90
69
143
124
41
123
11
117
27
42
130
75
134
21
92
8
12
112
13
70
98
37
135
109
66
60
93
39
57
35
58
59
115
122
85
43
32
103
95
29
79
84
91
86
126
26
99
128
77
97
87
24
100
45
137
68
50

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.29
12 -0.3
21 0.15
23 0.15
29 0.15
30 0.4
31 0.15
32 0.15
4 0.14
6 -0.29
7 0.42
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 9 hydrophobe
5 2 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
002E0B3E00000052

>  <PUBCHEM_MMFF94_ENERGY>
11.8807

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17894629227617630541
11132069 177 18265324191291188296
12400796 359 18190747624904569547
12500047 106 17898283897115858117
12932764 1 18202000997444324159
15775835 57 17489299836705796504
17357990 137 15626218005250138264
17834069 17 18202273697713301540
17834072 14 18114170978426767277
17841504 4 18126000468825773366
18380122 1 18333724728040322076
20339313 130 17559115368090209286
20528008 55 18410005520992856293
20653085 51 9799689307729080581
20828058 43 18272929397325164540
21501925 9 17968380168873841939
22959321 28 17632578244945944369
23532345 11 18334300829811383905
23532345 42 17822573931365970441
23590187 214 18343580780605547903
251288 83 18187929542126582625
58999712 29 18130785728308783224
81228 2 17531812321066539853
88987 49 16734100124743483229
9882013 296 18114460179443378176

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
6.11
2.23
1.19
2.26
0.52
-0.09
0.33
2.59
-0.98
-0.11
0.26
-0.2
1.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
441.679

>  <PUBCHEM_SHAPE_VOLUME>
152.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
