NMPC 164-2,3-Dimethyldodecane (521959)
  -OEChem-10102317023D

 44 43  0     1  0  0  0  0  0999 V2000
    3.8015   -0.5064    0.4174 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5279    0.1949   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1085    0.2912    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306   -0.4972    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318    0.2318   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265   -0.4155    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133   -1.9378   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897    0.3033   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719    1.6911    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620    0.3985   -1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -0.3116    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1456    0.4134   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4393   -0.2947    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6632    0.4390   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110   -0.5842    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    0.2459   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918    1.2264    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300   -0.2506    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993   -1.5205   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -0.5691    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    1.2726    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381    0.2611   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248   -0.4340    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -1.4597    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046   -1.9683   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8797   -2.3819    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -2.5833    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    1.3464    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712    0.3354   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921    2.3622    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638    1.6460    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    2.1466    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028   -0.5873   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    0.9278   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.9495   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451   -1.3615   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640   -0.3119    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1560    1.4473    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794    0.4577   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5019   -0.3605    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4400   -1.3200   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5764   -0.0846   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6474    0.4961   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7099    1.4581    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
521959

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 7 hydrophobe
3 3 9 10 hydrophobe

> <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>
0007F6E700000001

> <PUBCHEM_MMFF94_ENERGY>
7.2585

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.225

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18040716970778757507
125118 31 17095521782053848149
12916748 109 17095521768767564181
13533116 47 18339079294102431594
14123238 8 18410576184174713195
14123256 10 18412265038720458068
1420 363 11959730482319609029
14251718 22 18260547827429416067
14251732 16 18341331188710988483
14251764 46 16845574214183525647
17834072 33 18272367581174453006
17834076 25 18410575088963327467
20281389 69 18334292042313785065
20621476 38 8934730997616703328
20645477 70 18340488851225120382
20767249 213 17167864171040756245
21130983 4 17240486913939459637
220451 1 17703789219715796719
23035841 295 12175621776846165077
23402539 116 8070024450792757083
23521765 1 18341894090849881849
29717793 49 16845580811733489636
300161 21 18411132558544046234
34797466 226 17632301193864760652
3545911 37 18408042918369923262
42788 4 18410573981194081049
4463277 17 18412261731901725161
522135 26 18201720635602809434
59755656 215 12391521883928525341
6025842 7 18271808995625723230
8209 1 18410855460128168293

> <PUBCHEM_SHAPE_MULTIPOLES>
288.11
19.89
1.21
0.85
26.68
0.18
-0.14
-3.39
-2.15
-2.01
0.12
-0.84
-0.11
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.435

> <PUBCHEM_SHAPE_VOLUME>
189.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
