355553
  -OEChem-05082405533D

 32 31  0     1  0  0  0  0  0999 V2000
    0.1498    2.1486   -0.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -1.7669    1.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914   -2.1286   -0.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430   -2.3686    0.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795   -0.7716   -1.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965    1.2677    0.9501 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406    0.3756   -0.8740 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    0.8670   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.6758    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506    0.1453    0.0773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1850    1.8887    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320    1.0308   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719    1.4536    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713   -0.3227    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -1.3564    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4435   -1.1382   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    1.9400   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    0.5085   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    1.0070    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109   -0.3807    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664    0.5064    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150    2.0722    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396    2.8583    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930    0.8637   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594    1.5937   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817    0.6652    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184   -0.1663    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569   -0.9152    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    1.3755   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6508    0.0908   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749   -2.7361    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2642   -2.9069   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 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>
355553

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
56
82
236
287
221
36
253
15
128
48
118
64
197
311
224
21
230
307
159
301
20
1
24
29
186
132
6
23
160
169
135
250
7
112
239
105
129
150
259
32
90
180
281
312
282
227
256
81
155
45
147
77
115
243
96
148
43
196
174
27
162
305
158
198
184
94
146
222
42
85
120
254
18
71
284
83
209
220
252
149
5
191
78
145
11
303
240
270
99
203
210
69
131
288
9
53
214
245
144
74
34
229
100
52
91
126
277
75
140
116
13
51
8
109
268
187
154
310
39
136
244
286
151
177
267
294
168
302
217
89
50
95
212
22
179
31
265
264
205
242
296
86
14
67
216
125
138
26
200
84
139
194
33
178
231
292
73
181
225
68
167
223
238
208
141
176
58
88
257
219
80
119
152
170
3
175
12
10
232
283
62
207
97
111
104
263
70
291
202
16
278
55
276
121
134
98
193
2
117
142
143
234
261
228
106
290
274
63
47
255
4
249
275
87
272
247
41
199
122
190
79
262
59
54
46
157
300
285
241
258
195
204
133
226
235
206
246
166
35
213
28
218
40
19
189
130
163
182
271
101
153
76
72
92
266
61
309
60
201
108
66
44
293
173
171
113
308
161
183
165
185
215
172
298
289
123
102
93
137
37
299
127
17
273
188
107
269
65
38
110
25
30
260
233
114
304
164
306
237
57
49
192
156
297
211
248
295
280
124
103
251
279

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.33
11 0.3
13 0.57
14 0.06
15 0.66
16 0.66
2 -0.65
26 0.37
29 0.36
3 -0.57
30 0.36
31 0.5
32 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 2 3 15 anion
3 4 5 16 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00056CE100000038

> <PUBCHEM_MMFF94_ENERGY>
10.2849

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.865

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18343865515531086041
11159736 12 18336541621191210346
122479 349 9655569725358751408
12410352 35 18409441458237080747
12596602 18 16056596594594383643
13167823 11 18412266116398566193
13255334 9 18271251499816414198
13887833 79 16588575427491393103
13911882 115 17775012258758847846
14123255 52 9151184146911187721
14123260 362 11963387414949071277
1420 369 18343585161619889331
14251710 61 18413953888480378299
14576447 43 18335422395779635448
15239154 128 8790592711058438818
15342816 4 18335143064112788532
15352361 1 18412263965015654659
1798214 20 18335414681944499331
18915474 69 18408325471167121464
193927 3 18343308063003824399
20261772 1 17489583484830295327
20281475 54 18340489963273250120
20403669 9 18272373074949509711
20621476 21 17488479481299919246
20645477 56 8286200582759940241
20645477 70 18261677076856952561
20671657 53 18334859458954203045
20871999 31 18113052727524759133
21054139 6 18334581257027109598
21673915 165 18343021086168921110
22485316 2 18336829693238122648
22620623 9 17531802425150679949
23403322 49 18412543241274779059
23503958 8 18202004278857633553
235170 7 16443346481238945315
23559900 14 18342448266317759737
27216 239 10015864297756884141
351380 3 18272373104877046151
4259306 186 18340762728282683215

> <PUBCHEM_SHAPE_MULTIPOLES>
289.96
11.44
2.4
1.03
2.91
0.61
0
7.41
-2.14
0.69
0.07
-0.03
0.07
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
556.185

> <PUBCHEM_SHAPE_VOLUME>
175.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$