18464218
  -OEChem-06042102493D

 31 31  0     1  0  0  0  0  0999 V2000
    1.0203    0.8964    1.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720    2.4422    0.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212    2.5864   -1.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733   -2.1982    0.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -1.2705   -0.3288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391    0.2407   -0.4851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4806   -2.7409   -0.3843 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    0.1370   -0.5941 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3770    0.9250   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293   -0.1252    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005   -1.3908   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    0.4765    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474    0.4660    0.0760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5994   -0.4856   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    1.9241   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172   -1.8832    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694    0.3071   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910    1.7172    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8392    1.3957   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3775    0.1268    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864   -0.2280    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -1.4179   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257   -2.2917    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0349   -1.8726   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582    0.3208    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -0.0583   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111   -0.5594   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039   -0.1012   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    3.3894    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692   -2.4517   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312   -3.7020   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  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 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18464218

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
139
301
225
247
212
195
56
262
178
95
282
272
109
136
19
241
201
142
236
296
259
295
146
185
233
103
26
300
255
32
265
135
155
230
111
263
228
47
140
67
293
192
268
207
170
273
232
91
50
254
176
214
203
175
278
7
280
257
113
83
298
16
234
221
44
266
129
150
165
53
297
284
36
42
246
287
172
137
200
290
243
222
166
25
286
120
108
208
162
199
131
21
51
102
40
217
183
87
235
186
130
177
270
218
34
118
180
27
82
148
18
69
86
117
219
2
294
244
251
29
206
191
153
152
110
229
114
239
256
267
31
226
76
75
93
184
119
52
237
15
59
39
213
22
196
160
276
145
149
72
132
128
169
65
253
303
291
89
6
189
14
252
124
30
302
248
60
37
264
11
171
121
249
245
115
122
193
240
164
81
238
147
58
220
49
73
157
57
227
13
283
198
202
154
215
68
74
126
285
158
104
12
141
112
77
33
231
23
211
70
96
275
258
79
277
151
188
144
194
181
8
97
106
133
288
210
159
64
271
71
168
269
98
190
10
54
216
167
20
127
48
292
55
279
84
281
9
209
260
299
46
4
101
289
179
105
163
143
41
134
61
182
261
224
187
205
174
173
45
242
107
43
62
123
5
100
156
28
88
85
250
63
3
197
116
38
138
90
204
161
274
92
94
125
99
80
17
78
66
223
24
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
11 0.27
12 0.57
13 0.36
14 0.06
15 0.66
16 0.57
2 -0.65
24 0.36
26 0.37
29 0.5
3 -0.57
30 0.37
31 0.37
4 -0.57
5 -0.9
6 -0.73
7 -0.8
8 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
1 7 donor
3 2 3 15 anion
5 5 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0119BDDA00000001

> <PUBCHEM_MMFF94_ENERGY>
23.8474

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.805

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412266125247405550
12500047 106 18192990426967433100
12932764 1 17749390296167463324
13296908 3 17917994945488741070
14965852 173 18336267860160346940
15375462 6 18265897045866734964
18186145 218 18196092145127467604
20281407 28 18270966854995303922
20645477 56 18336265622266692524
20645477 70 17059210329216070918
20671657 53 17024296621075283175
20871998 22 18122902303173326899
21501502 16 18408611374492724988
21665056 4 18192431874944601615
22959321 105 18411983551138355316
23402539 116 18262227919350353054
23526113 38 17845647037109874598
23557571 272 18272660021651427380
23559900 14 18339912797078221264
2871803 45 18336259132560539334
3312278 4 18272654494107118808
5104073 3 18271238340669310738
53777708 50 18408613565084340580
58051976 100 18412266108061722548
58051976 378 18192438678642004964
69090 78 18263647264418653329
6992083 37 18042133080513247348
7364860 26 17473827707059190893
81228 2 18334857259809309993
8809292 202 18341053999879368142
9709674 26 18271808965117619782

> <PUBCHEM_SHAPE_MULTIPOLES>
290.85
7.15
2.75
0.91
5.31
0.11
-0.1
2.6
0.17
-3.53
0.02
-0.12
-0.22
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
585.183

> <PUBCHEM_SHAPE_VOLUME>
170.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
