44123509
  -OEChem-05221300323D

 29 28  0     1  0  0  0  0  0999 V2000
   -1.7336    0.6651    1.9490 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    1.4404    0.7054 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329   -1.1341   -0.0398 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7838   -2.3076   -0.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957    0.5842   -1.6447 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274    0.1216    0.2284 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6183   -0.8286    1.4285 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    0.0467   -0.7867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943    0.0792   -0.3551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1732   -0.1729   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659    1.0862   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.7585   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113    1.1355    0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787   -1.2518   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785   -0.2226    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763   -0.6518    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -0.8935   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898    1.7729    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    1.6129   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    0.0823   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847    1.6906   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    2.0767    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037    0.7284   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254   -0.0977   -2.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -0.0642    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6036   -1.0770    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405   -1.0388    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -0.1939   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    0.4847   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  2  0  0  0  0
  6 25  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
44123509

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
226
150
184
18
317
157
320
21
153
303
224
105
293
254
64
330
72
308
70
260
30
257
267
326
158
45
24
287
113
296
232
247
7
263
298
202
63
315
286
103
251
192
101
38
174
238
309
14
221
37
311
84
280
193
305
78
20
196
276
195
186
2
321
121
211
331
183
318
8
216
294
299
204
194
13
235
268
234
324
277
136
97
244
237
190
139
250
69
313
327
42
170
127
188
22
241
208
81
198
304
323
302
249
141
259
270
85
275
248
187
160
146
148
179
283
245
288
119
143
266
176
218
86
203
122
131
100
120
246
265
115
278
125
279
142
49
26
220
253
129
212
50
137
307
29
165
123
322
236
82
171
222
328
138
285
60
252
149
284
126
230
88
93
23
228
28
223
182
310
255
239
175
3
156
316
240
164
65
291
118
32
98
207
242
77
15
189
272
76
147
256
128
132
217
282
19
167
135
155
281
168
200
166
172
301
68
66
262
180
87
5
152
151
329
162
95
107
110
264
62
4
197
90
39
290
35
56
177
133
140
10
201
229
312
300
225
163
233
231
52
114
31
17
154
269
297
206
185
59
106
243
104
57
213
80
181
75
191
41
261
292
92
79
169
209
12
53
124
55
271
99
178
214
6
112
210
89
108
306
96
94
46
215
199
71
44
219
25
173
9
51
11
258
34
325
116
145
130
314
61
319
159
289
43
47
36
102
227
54
91
48
111
67
134
109
295
273
161
205
40
73
27
274
117
74
144
16
83
58
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.34
12 0.33
13 0.68
14 0.91
15 1.2
2 -0.34
23 0.36
24 0.36
25 0.45
26 0.45
27 0.45
28 0.45
29 0.45
3 -0.9
4 -0.9
5 -0.99
6 -0.84
7 -0.97
8 -0.97
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
1 7 donor
1 8 donor
3 3 4 14 anion
4 6 7 8 15 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
02A1457500000001

> <PUBCHEM_MMFF94_ENERGY>
19.4117

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.818

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17822013095095654172
124424 183 17203610350627178480
12932764 1 17967536791773637116
13024252 1 15140959565428756045
13296909 8 17917712391874229029
14289901 80 17060331951240397598
15375462 189 17894911811239177032
15653759 3 17489869349621966440
200 152 18333726953202588103
20281407 28 18113611279742717380
20281475 54 18334574612643871126
20645477 56 15841279168128750153
20645477 70 16732972116704153690
212916 134 18128533769507611121
22485316 2 17968087625856190884
2306618 200 18335695014518308525
23402539 116 18130781274838926845
27216 239 16128660742926024027
3248919 1 18202286909375660652
5706482 22 18342179917208816057

> <PUBCHEM_SHAPE_MULTIPOLES>
262.48
8.38
1.49
1.29
10.28
0.53
-0.38
1.82
-1.14
-1.11
0.07
-0.25
-0.25
-1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
507.949

> <PUBCHEM_SHAPE_VOLUME>
158.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$