61408
  -OEChem-09042107293D

 27 26  0     0  0  0  0  0  0999 V2000
   -0.8101   -0.1762    0.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138   -0.0776   -1.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269    0.0986    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191    1.4454    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -1.0666    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361   -0.0592   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    2.6349    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8916   -2.4202    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -0.3331   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644   -0.4460    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001    0.4001    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    0.0829    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824    1.5475    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041    1.4806   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639   -1.0848   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881   -0.9190    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    2.6413   -0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    3.5698    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691    2.6252    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -2.6635   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446   -3.2088    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -2.4388    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302    0.5236   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -1.2504   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528   -1.2715    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0089    0.2626    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2609    1.2385   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  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
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
61408

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
190
90
18
175
222
12
206
217
73
102
133
58
34
172
201
22
122
83
139
147
118
106
8
177
188
161
107
208
53
207
126
141
183
197
214
167
14
151
48
186
223
219
148
79
203
142
211
209
92
158
181
98
162
82
10
205
170
129
67
156
153
200
111
37
29
176
100
120
185
182
88
97
56
115
11
131
220
113
36
65
218
163
174
72
157
194
196
215
31
124
138
199
169
63
191
76
119
144
108
154
146
213
5
189
15
210
41
51
173
80
128
38
132
193
6
149
114
68
52
3
171
121
104
55
136
202
192
7
93
44
130
127
137
74
152
198
16
75
86
54
134
125
184
117
85
81
64
166
195
32
165
94
160
112
30
105
77
140
135
212
60
23
57
89
62
87
145
35
168
95
159
178
17
110
25
4
216
78
59
143
40
28
33
221
19
24
155
101
9
27
99
164
180
204
2
21
26
69
109
47
96
45
150
187
71
103
50
43
179
91
20
61
66
84
13
42
123
116
70
39
49
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 -0.29
11 -0.3
2 -0.57
25 0.15
26 0.15
27 0.15
3 0.06
6 0.66
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
1 7 hydrophobe
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000EFE000000001

> <PUBCHEM_MMFF94_ENERGY>
6.6376

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18409167727407866063
15501101 241 18113897156459435318
17041 49 18269844125096073017
170605 34 18058456580478668117
201361 129 18339364170450368080
20539784 86 18335701667163758353
20559304 39 18342178851529529585
20645477 70 18410849950281733431
20715346 28 17676194776256086095
20871998 22 18126002663934298526
21061003 4 18193248859560775418
21524375 3 17769651237044803128
23598291 2 18130498716992439439
7364860 26 18411420622111189810

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.51
2.18
0.96
7.32
0.54
0.34
-0.29
-1.28
-2.48
-0.56
-0.01
-0.06
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.153

> <PUBCHEM_SHAPE_VOLUME>
135.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$