90927
  -OEChem-09042102013D

 28 27  0     1  0  0  0  0  0999 V2000
    1.1637   -1.5198    0.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    0.6531    0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114    0.4958    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635   -0.2672   -0.2908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3811   -0.2972   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700    0.4207    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    0.5363    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392   -0.3314   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259   -0.1453   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889    0.4551    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    1.4634   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    0.6977    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683   -0.4700   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559   -1.2742    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060   -0.4917   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658    0.5742    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824    1.4169   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    0.7109    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    1.5292   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644   -1.3079    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353   -0.5162   -1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172   -1.1198    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947   -0.2970   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075    1.4230   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0852   -0.1007   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2373    0.6344    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751   -1.3418    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    1.5120   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 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
  8 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
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90927

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
80
206
17
111
162
103
165
72
169
10
159
54
88
187
194
57
21
181
87
173
164
202
186
155
93
131
200
44
29
52
95
189
74
207
24
174
41
5
163
119
60
51
145
166
168
104
141
205
69
201
112
177
152
183
138
77
42
59
83
13
175
190
11
64
154
193
98
167
203
20
110
101
139
23
204
195
114
28
115
49
86
96
12
178
107
14
179
170
90
68
100
1
22
208
67
171
156
79
34
106
78
38
209
188
81
8
45
85
16
172
35
148
198
153
140
31
71
40
92
46
146
73
26
120
180
124
157
196
91
135
192
36
197
3
147
18
123
32
133
182
118
122
25
121
158
176
61
2
56
82
117
75
199
30
108
99
43
184
160
130
128
116
185
137
143
142
136
62
4
109
55
191
149
33
50
125
151
144
127
9
27
102
134
161
84
150
53
94
19
105
70
6
15
89
48
126
97
47
76
58
66
37
39
132
65
113
129
63

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.68
27 0.4
28 0.4
4 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 acceptor
1 2 donor
4 3 5 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001632F00000007

> <PUBCHEM_MMFF94_ENERGY>
4.266

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17458345238735805285
12932764 1 14332836037984555709
14123238 8 8430315736148594169
17834072 33 17346592023703112021
17834076 25 18334858316476584097
18342897 14 18343865507051882257
190213 19 17847064384807048053
20279233 1 16950573159921463067
20645477 70 18201441307292550534
20719005 15 18411982464063178093
21119208 17 17418375800453550157
22485316 2 18272931618039501975
23402539 116 17703784825679253909
23402655 69 18342734079643410093
366044 4 18409729577443808714
42788 4 18344146994628547653
449060 50 18261112971910600687

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
10.13
0.93
0.65
2.84
0.19
-0.01
-1.82
0.02
-0.24
0.08
0.03
0.02
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
344.04

> <PUBCHEM_SHAPE_VOLUME>
127

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$