NMPC 1584-Undecenoic acid (5634)
  -OEChem-12162311443D

 33 32  0     0  0  0  0  0  0999 V2000
    6.2965   -0.8123   -0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360    1.2443    0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    0.4194    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -0.3272    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.5103    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    0.6022    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220   -0.1462    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    0.2376    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9003    0.8283   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9161   -0.7102    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2776    0.2238   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325    0.0251   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5968   -1.0746   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020    1.0042   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236    1.1356    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -1.0367   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -0.9197    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -1.1088    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325   -1.2140   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495    1.2828    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229    1.2259   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    0.8726   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    0.9116    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391   -0.8516   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -0.7323    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965    1.4081   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    1.5466    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006   -1.3378    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666   -1.3550   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0977    0.9382   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6382   -1.3791   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8482   -1.8564    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465   -0.3232   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 33  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  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  8  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  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5634

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
122
351
55
123
241
12
13
409
140
6
57
254
435
32
387
17
298
259
90
68
376
268
288
5
33
186
3
31
379
229
35
10
25
160
338
314
51
262
143
54
234
424
227
2
441
19
104
28
305
280
175
394
34
46
105
16
368
63
182
98
432
48
226
352
260
307
137
366
205
357
339
309
176
389
256
240
75
385
321
56
50
162
348
113
355
237
82
95
83
312
11
427
235
194
159
22
360
43
414
212
167
346
431
273
302
141
27
197
39
365
290
418
41
404
278
336
36
299
171
367
23
156
282
130
323
374
8
249
99
73
294
402
147
286
206
243
138
289
401
168
139
350
353
74
202
200
112
349
440
390
96
436
225
215
255
208
86
94
388
154
58
37
333
332
397
15
396
296
134
258
152
14
128
347
371
26
100
136
248
163
81
426
378
386
91
325
29
66
71
263
62
354
146
204
337
214
116
412
267
155
292
231
308
300
21
88
285
239
252
246
393
20
78
422
164
127
419
84
125
276
106
180
52
319
369
381
372
196
132
335
380
111
120
320
76
410
284
153
324
216
344
330
49
318
434
245
403
97
257
430
30
316
293
242
9
192
199
61
310
317
38
253
228
399
362
425
272
24
77
107
313
297
47
341
327
42
70
398
173
345
121
4
279
145
383
7
149
92
219
115
135
287
198
157
281
177
277
375
65
363
230
303
405
67
40
370
356
232
328
190
238
343
311
144
209
291
101
109
322
170
392
247
150
340
373
69
189
188
269
326
118
45
110
421
395
172
417
53
193
250
93
44
266
275
80
429
59
295
411
72
79
223
264
428
187
364
423
416
224
87
438
108
244
114
274
407
342
124
181
18
306
437
64
283
161
329
184
178
203
220
270
148
102
400
359
151
166
433
361
169
334
117
191
415
133
142
358
119
85
201
439
179
207
185
261
165
271
60
413
382
158
129
384
183
377
126
391
174
89
213
301
195
236
304
331
408
315
420
221
265
406
211
251
233
131
217
218
103
210
222

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.06
11 -0.29
12 0.66
13 -0.3
2 -0.57
30 0.15
31 0.15
32 0.15
33 0.5
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
3 1 2 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0000160200000001

> <PUBCHEM_MMFF94_ENERGY>
2.5694

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18407760344240229023
11287383 113 18410294726441207801
12091667 2 17603868888981388249
13533116 47 17023174977923876632
14123238 8 17676205762629396145
1420 363 17775288265919969095
14251718 22 18409729560732996171
14251732 16 18410292553477867369
14251764 46 18410854356321579722
14729087 3 8430320121706264631
15716309 27 18272652359719577087
17834072 33 18273493498292780917
17834076 25 18410855455833201003
20621476 38 18270683057190827334
20645477 70 18270401569160351326
20767249 213 18259987084551153621
220451 1 15410895158678397557
22896161 15 18410574028676208487
23035841 295 17489868241573378855
23402539 116 18410007737143207709
23521765 1 18341894086539083783
42788 4 18410573976614368001
4463277 17 18412262831191845785
8209 1 18410573980856483861

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
18.92
1
0.6
2.11
0.01
0
-1.79
0.6
0.07
0
0.09
0
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
466.594

> <PUBCHEM_SHAPE_VOLUME>
162.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
