166302
 OpenBabel05082101313D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.1368   -1.8044    0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    0.2581    1.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    0.5158   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -1.6328   -0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956   -0.8192   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    0.3316   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    1.1551    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    1.4882   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838   -0.7259    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    0.1110   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698    1.7781   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505   -0.6555    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -2.6245   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314   -1.1900   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -1.4078    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579    1.6980   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    1.8618    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    0.4209    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369    2.0125   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165    1.0164   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    2.2396   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -1.7311    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7769    0.6134    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943   -0.9497   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254    0.5157   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    1.9376    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044    2.2991    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245    2.2597   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
166302

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.14
11 0.14
12 0.71
15 0.15
2 -0.57
22 0.15
3 -0.28
4 0.42
5 -0.29
6 -0.28
7 0.14
8 0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 7 8 hydrophobe
3 6 10 11 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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0002899E00000068

>  <PUBCHEM_MMFF94_ENERGY>
33.2598

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18410860975145777252
12162725 195 18335422348302873637
12897270 3 18412548699735185127
13380535 76 18409729590370798130
13618510 140 18262246611111504348
14325111 11 18411138026111026681
14390081 3 18335986385088677667
15775835 57 18060136574042358965
16945 1 18335714869877447278
18186145 218 18339371764152838495
19973954 147 18334588931389648149
20201158 50 18410577283718132461
20281407 28 11672066345855283751
20606313 2 18335420162201560341
20653085 51 18266754480162862969
20671657 53 17557721165729077702
21028194 46 18409733971179170976
21293036 1 17203608215690705283
21524375 3 18411698820180899378
21947302 44 18334301946028074982
230 275 18187091632656589654
23402539 116 18335971069177317055
23402655 69 18271238336089538765
23552423 10 18125441913009219187
23557571 272 18267037213486220727
2748010 2 18268451164022823870
305870 269 17968088677543105186
353137 74 18410292476195096297
57812782 119 17748826323732127325
7832392 63 17978514139677033509
83771 10 10231763292215354622
94968 8 10592041366689815004

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.99
1.8
0.89
2.27
0.03
0.01
-2.09
-0.33
-0.47
-0.23
-0.2
-0.05
0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
448.964

>  <PUBCHEM_SHAPE_VOLUME>
144.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
