18218236
  -OEChem-06042102493D

 28 28  0     1  0  0  0  0  0999 V2000
    0.6731    0.7185   -1.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577   -1.7521    0.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621    1.8146   -0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    1.1521    1.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    0.1944    1.1537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765   -0.6483   -0.1363 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078   -0.6769    0.0138 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0392   -0.6233   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801    0.3485   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457    0.2757    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -0.1224   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899   -0.2585   -0.5961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9018   -1.3815   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    0.9593    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354   -1.7096    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104   -1.6142   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -0.3267   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313    0.0794   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    1.3609   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464   -0.6222    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608    1.1540    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811   -0.1747    2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -1.2818    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125    0.0240   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082   -2.2618   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014   -1.0627   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093   -2.4701    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486    2.5923   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18218236

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.27
11 0.57
12 0.36
13 0.28
14 0.66
2 -0.68
22 0.36
23 0.37
27 0.4
28 0.5
3 -0.65
4 -0.57
5 -0.9
6 -0.73
7 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
3 3 4 14 anion
5 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0115FCFC00000002

> <PUBCHEM_MMFF94_ENERGY>
17.4845

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.808

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 17703784812799620240
124424 183 17774720840621187918
12500047 106 18338793403677261757
12932764 1 17489587878808633694
13296908 3 18060704978846969190
13296909 8 18410568496394432085
13764800 53 18059863831061195849
14144814 61 17894348890960214462
14289901 80 18201434822245029582
15219456 202 17489874816957195550
15653759 3 18131635594756607938
15775835 57 18335417911585858713
17844478 74 17703794755342903378
18186145 218 15769779078563457710
19026448 4 18202283598119308006
19422 9 17967250901639046026
200 152 17022902406324997923
20279233 1 17846774100857831102
20645477 70 17131551626975935710
20715346 28 18131914857893720014
23402539 116 18334281077520430023
23500284 214 18059581222403283001
23557571 272 17775290499302872263
3248919 1 18260545628058221910
6049 1 17775014487413831174
633830 44 14764359270646516084

> <PUBCHEM_SHAPE_MULTIPOLES>
254.67
6.89
1.41
1.24
2.39
0.12
0.03
0.3
0.85
-1.46
0.14
0.08
0.12
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.07

> <PUBCHEM_SHAPE_VOLUME>
150.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
