NMPC 1579-Undecanoic acid (8180)
  -OEChem-12162311433D

 35 34  0     0  0  0  0  0  0999 V2000
   -6.4053    0.6006   -0.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3191   -1.3952   -0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    0.5541    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -0.3038    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156   -0.2663    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    0.5165    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832    0.5942    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645   -0.3938   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -0.2299    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1846    0.3735   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226    0.6427   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133   -0.5212   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913   -0.1714   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    1.1321   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    1.2795    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210   -1.0167   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -0.8962    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -0.8518    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421   -0.9848   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854    1.1943    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    1.1381   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798    1.2822    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657    1.2128   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916   -1.0905   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8732   -1.0028    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562   -0.9450   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -0.8247    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003    0.9450   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2451    1.1016    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767    1.2462   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783    1.3122    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4066   -1.2418   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4508   -1.0770    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3250    0.0791   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2237    0.0608   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 35  1  0  0  0  0
  2 13  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  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  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 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  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  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8180

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
11 0.06
13 0.66
2 -0.57
35 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
3 1 2 13 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>
00001FF400000001

> <PUBCHEM_MMFF94_ENERGY>
-0.6828

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18260267455984941831
11315181 36 18272937137199052129
12091667 2 17676207966248377337
12714333 28 13190339071808474636
13533116 47 16805591539824940840
14123238 8 17603302652470637209
1420 363 17561086912402217222
14251718 22 18408323293544862338
14251764 46 16773796991653277860
14729087 3 8214149538077666222
15048467 5 8935003667894158614
17834072 33 18410012173417260356
17834076 25 9583518715763813288
20621476 38 18339643327279232726
20621476 8 17822290150034006901
20645477 70 18338798897521325062
20767249 213 11963392946877367790
21130983 4 10807930479868707178
220451 1 16515399677251065481
22224240 67 14764340536167969828
23035841 295 18410573985531441282
23402539 116 18408600375223697061
23521765 1 18341894086607733512
33684 2 18408884027806796817
42788 4 18410856564425464720
57583515 80 18040156214535616961
59755656 520 17603581954294863930
8209 1 18408322181063982101

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
19.87
0.91
0.61
7.88
0.1
0
2.14
1.03
-0.53
0.01
0.08
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
461.835

> <PUBCHEM_SHAPE_VOLUME>
164.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
