94180
  -OEChem-06042102373D

 27 26  0     1  0  0  0  0  0999 V2000
    1.9801    1.6926    0.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -1.5561    0.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761    0.3200   -0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615    0.2954    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -0.3363   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    0.2416    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494   -0.3388   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3529   -0.4635   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    0.3298    0.4940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6627    0.0869    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -0.2716   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622    1.3672    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    0.2070    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7265   -0.2408   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956   -1.4123   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483   -1.4052    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901   -0.2811   -1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    1.3096   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    0.1695    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290   -0.3409   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030   -1.5386   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041    0.3002    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292   -0.0553    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7569    1.1565   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5106   -0.4278   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    2.1467    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865   -1.9368   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  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 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  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 11  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
M  END
> <PUBCHEM_COMPOUND_CID>
94180

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
243
13
87
148
257
219
195
64
247
46
240
82
227
204
47
225
4
56
228
83
231
239
32
238
186
253
72
196
176
269
226
12
57
162
261
119
237
267
245
144
248
54
177
170
17
9
241
116
81
263
193
270
92
259
137
53
256
255
78
23
102
3
266
169
250
65
156
206
15
143
43
41
198
142
90
244
94
175
88
95
224
27
264
232
89
180
60
155
139
35
160
168
34
249
113
165
22
201
242
197
140
2
133
74
166
167
174
45
262
202
21
63
141
84
161
258
18
145
234
26
207
254
214
251
52
236
7
235
216
108
223
8
122
215
147
93
252
178
246
120
30
179
129
16
28
188
131
38
233
5
121
107
85
105
229
128
203
124
199
109
157
208
268
98
10
25
205
96
106
103
55
123
130
101
50
49
127
97
171
211
69
111
146
75
51
221
39
117
210
217
192
62
230
59
79
100
132
149
31
173
104
172
44
61
134
67
183
218
190
200
212
48
184
20
138
182
40
152
76
118
125
151
14
6
70
185
194
260
189
209
115
37
86
136
220
68
114
80
164
11
77
181
24
153
158
187
71
29
73
36
163
135
19
213
126
150
33
265
42
110
112
99
66
91
159
58
222
191
154

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
11 0.66
2 -0.65
26 0.4
27 0.5
3 -0.57
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 11 anion
5 4 5 6 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00016FE400000001

> <PUBCHEM_MMFF94_ENERGY>
1.2125

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.588

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10953457423256687347
114248 4 17022623087337181271
12932764 1 17386550453694024059
13690532 89 18342455915543210995
14123238 8 18342458145058297711
14251717 144 18337952294478349562
15477762 27 18411982447125986462
17834072 33 18335422417323004887
17834076 25 13984661451917494663
18186145 218 18114169874430293945
190213 19 16487256577842788207
20645477 70 18187926127797036850
20719005 15 18272932726462661607
20724930 37 13614522952285025348
21119208 17 18202565090149150717
22485316 2 18343015618807253135
23402539 116 15985099696453633281
23402655 69 18410009935839480477
42788 4 18407760335481476351
522135 26 18335138691567114122

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
10.67
1.05
0.71
9.38
0.08
0.01
-0.99
0.77
-0.94
-0.06
-0.11
-0.01
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
381.992

> <PUBCHEM_SHAPE_VOLUME>
132.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
