NMPC 342-3-Cyclopentylpropanoic acid, but-3-yn-2yl estera (530608)
  -OEChem-10152314403D

 32 32  0     1  0  0  0  0  0999 V2000
   -2.1257   -0.8760    0.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    1.2678    0.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690   -0.0878    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377   -0.6904   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002    0.9263    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563   -0.8245   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111    0.2080   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    0.5343    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -0.5028    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924    0.0982    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900   -0.4573    0.3914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4000   -1.6562    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    0.5976   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    1.4628   -1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -0.8661    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -0.0183   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493   -1.6593   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660    1.2286    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    1.8306   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320   -0.6627   -2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -1.8310   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5733   -0.2998    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942    0.9104   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    1.3442   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849    0.9964    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913   -1.3059    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -0.9299   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -0.0813    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -2.0974   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4565   -1.3807    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833   -2.4409    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1525    2.2304   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  3  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
530608

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
172
255
46
210
89
333
303
17
261
25
312
3
263
148
100
355
84
363
164
327
218
209
370
12
275
375
234
248
63
11
201
145
305
2
235
93
334
193
309
110
6
349
130
118
359
341
171
24
336
192
51
244
184
323
356
111
257
7
215
152
20
176
345
158
21
32
366
40
289
143
270
293
48
350
260
79
286
245
317
163
240
274
114
154
14
4
81
132
358
314
124
189
144
332
42
253
188
362
27
328
254
72
198
364
10
266
185
135
37
138
339
61
213
354
308
272
227
298
324
220
123
43
237
278
31
36
169
371
243
137
295
68
264
340
343
22
8
302
104
181
346
140
121
39
66
367
125
182
26
5
199
122
288
97
224
74
267
103
80
280
86
351
247
30
9
205
214
322
107
207
62
273
87
159
153
139
379
77
105
316
348
41
102
191
70
369
76
78
291
16
287
259
173
112
117
177
342
28
219
230
196
337
55
299
133
315
129
284
34
98
187
307
271
216
290
29
233
128
49
53
47
38
277
180
18
325
69
106
292
310
13
311
136
251
94
142
225
127
108
186
242
73
372
373
329
134
151
44
60
269
23
344
319
330
33
15
115
71
95
65
276
352
294
223
59
361
91
335
374
146
300
157
56
197
283
238
19
85
194
183
331
168
116
229
166
141
353
161
67
347
178
376
206
45
318
246
52
222
35
368
285
160
306
83
250
304
101
241
155
149
360
156
165
202
232
301
109
88
162
147
150
174
365
50
258
131
96
221
175
167
252
249
203
54
279
357
296
119
380
190
228
239
99
262
281
64
58
82
212
57
378
282
113
170
268
256
204
377
338
265
297
211
321
90
195
208
200
75
92
320
120
236
326
217
226
231
179
313
126

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
10 0.66
11 0.48
13 -0.2
14 -0.18
2 -0.57
32 0.18
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 2 acceptor
5 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000818B000000001

> <PUBCHEM_MMFF94_ENERGY>
17.2644

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18186243939609799515
10912923 1 15863787313715893528
11287383 113 18340487863081286418
114248 4 18412828010069497138
13167823 11 14764626417222002292
13760787 5 16773797012853918240
14123238 8 16271927116957984432
14123260 362 16805609122904221789
14251718 22 18335706082801510694
18186145 218 18410293609776143409
19026448 5 16660636345617438147
19489759 90 17894344488555250683
1986462 14 18335140895149107087
200 152 16989124240413633592
20279233 1 18412832395357901866
20281475 54 16702297983686897663
20300324 65 17603303769631593805
20325693 3 18114183025831183439
20645477 56 18113898218018061805
20645477 70 17988933249532823262
20828058 44 12031789171157492053
20871999 31 18261105288551776583
22485316 2 18411135831615015866
22646028 1 15769773546218247548
23402539 116 18040428893624981726
23402655 69 18273495659041164916
23557571 272 18334299755932234405
23559900 14 18341894074382286258
23596394 208 18341050701371222750
2871803 45 18202285762798675342
3268164 11 17967805072695087103
32948 21 18187927214586630444
4028521 119 18408602539359816717
4990 188 18410013230369657194
5281201 14 18410015459241497092
542803 24 16443067196943040268
573450 72 17531231864377592009

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
11.34
1.33
1.05
2.26
0.01
-0.25
-0.55
-2.53
-1.46
-0.16
0.05
0.17
1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
543.19

> <PUBCHEM_SHAPE_VOLUME>
166.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
