NMPC 091-1-Iodo-2-methylnonane (537317)
  -OEChem-10072302113D

 32 31  0     1  0  0  0  0  0999 V2000
   -3.6557    2.6295    0.1134 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -1.2977    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366   -1.4967    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -0.6555   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -0.2177   -0.3926 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9149   -0.4794    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    0.1385   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    0.7866    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375   -0.6324   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    0.3386    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969    0.8860   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -2.2839    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659   -0.7149    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -2.1626   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -2.0385    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231    0.3258   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089   -1.2785   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985    0.2491   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630   -1.4545    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712    0.1543    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    1.1054   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -0.5071   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3521    0.3485    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    1.0512    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091   -1.0020   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8118   -1.4341   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357    0.1894   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782   -0.6158    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003    1.0290    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950    1.8542   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3413    1.0244   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763    0.1984   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  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  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
537317

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.19
8 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 11 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000832E500000001

> <PUBCHEM_MMFF94_ENERGY>
5.4895

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 9367339332237900777
14123255 352 18336265647888679860
14123255 52 18265334997830169425
14123260 362 18335146392327580748
14251710 61 9510876181593058809
14251764 75 17838343982300745841
15501527 16 18411986840577252872
15775835 57 18337672993155569169
17834072 32 18338519625367088505
18186145 218 16702294663540287970
18915474 69 11023815185229511888
200 152 14117804613370285066
20112054 13 17968384442055285969
20300324 65 18201435904502649415
20621476 91 9582946888529885652
20645477 56 18202008732801925219
20645477 70 16845025524270821942
20711983 171 18341609265872520405
20767249 213 17240758519044524319
20828058 44 11097851895823198368
20871999 31 17774994679452020861
22485316 2 9727639392887079190
22926399 65 18342176635431997384
23402539 116 18341887541536868031
23402655 69 18130507431386292848
23557571 272 17846785113259518517
23590187 32 18339644413014389137
23590187 49 18339081480456991345
3268164 11 18131622396612283837
4028521 119 18201719505388380193
57483677 103 18335704910070048421
59345605 10 9079107839758753940
59345606 38 18264768766727631109
8199 26 18266460910511189641

> <PUBCHEM_SHAPE_MULTIPOLES>
238.31
10.6
2.12
0.92
12.04
1.18
-0.02
6.19
-1.85
-2.88
0.08
-0.28
-0.03
-0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
403.596

> <PUBCHEM_SHAPE_VOLUME>
163.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
