92450317
  -OEChem-09042103323D

 26 25  0     0  0  0  0  0  0999 V2000
    4.0518    1.1238    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013   -1.2633    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650   -1.5499    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    0.1209    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731    0.7528   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -0.6836   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469    1.0186    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    0.1002   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306    0.1718   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    0.2088    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266   -1.4966   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -1.9715    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -1.4741    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -2.5946   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    0.3942    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    1.7086   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    0.1147   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -0.7104   -1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534    1.9903    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692    0.6852   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307   -0.8035    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357    0.0360   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    0.8367    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319   -0.7568    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    0.5936    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    1.1765    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  2  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92450317

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
14
185
33
130
72
54
107
22
169
34
192
92
26
158
83
116
10
195
53
155
176
60
90
174
44
55
89
93
4
128
112
78
101
52
140
170
189
13
77
167
144
108
3
105
136
124
113
141
29
149
16
49
139
61
151
88
19
31
45
67
117
74
137
164
152
131
81
9
51
99
146
163
184
6
114
56
178
111
188
2
187
132
18
150
23
194
47
75
36
27
28
39
129
15
181
143
193
161
119
76
95
8
62
165
63
148
64
100
24
7
50
173
97
179
171
168
118
135
120
142
46
32
82
147
177
123
98
191
154
38
102
40
48
12
37
103
59
190
159
85
127
1
42
115
17
20
73
91
126
65
145
68
172
156
104
157
175
121
153
110
94
35
71
5
70
96
87
186
180
182
11
162
86
80
66
138
30
69
21
160
43
106
41
183
25
125
58
122
134
166
133
57
84
79
109

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.42
15 0.15
18 0.15
19 0.15
2 0.14
20 0.15
26 0.4
3 0.14
4 -0.29
5 0.14
6 -0.29
7 -0.29
8 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0582AE0D0000000E

> <PUBCHEM_MMFF94_ENERGY>
4.4304

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
124424 183 15068622682077711013
12897270 3 16343701006408987576
14390081 3 18339368465512323697
14897335 6 18335417963157394002
15276787 5 14345796041216993437
15310529 11 16629965413084307149
15775835 57 18187080663362928200
170605 34 18343301440132618486
17834069 15 12396291539583780175
18511873 20 12757153467664762901
19766037 51 11959724992881945421
20281407 28 12679176090195872909
20651381 17 17531248340088384279
20724930 37 15791450409770823933
20767249 442 18334015003763640316
20871999 31 17417232309146673293
21119208 17 15841551877082438964
21293036 1 17703788128392877811
22485316 2 9007052457228004756
230 275 18041575632417894726
23402539 116 16805315618156514727
328317 168 18410006667385257477
449060 23 10375865260239559000
528716 315 16487254374413854069
57812782 119 16877944919206235821

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.51
1.33
1.03
0.2
0.32
0.03
-2.83
0.64
0.24
-0.12
-0.07
0
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
363.905

> <PUBCHEM_SHAPE_VOLUME>
127.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$