NMPC 625-Benzene, (1-methyldodecyl) (20656)
  -OEChem-12012306333D

 45 45  0     1  0  0  0  0  0999 V2000
    0.4610   -0.9411    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080   -1.1786   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297   -1.8485   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -0.2954    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -1.5770    0.3003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3563   -0.5567   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361    0.3029    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8045    0.0643   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944   -0.1368    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513   -2.5377   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9179    0.9187    0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029    0.4368    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    0.5598   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2846    0.6663   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154    1.7592    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    1.8821   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115    2.4818   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -1.1439    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083    0.1188    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -0.9696   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -2.2337   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5059   -1.7702   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -2.8917   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146    0.7605    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220   -0.4899    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148   -1.7961    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148   -1.6169   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209   -0.3422   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4881    0.0729    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704    1.3630    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7424    0.2743   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0700   -0.9955   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226   -2.3759   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530   -2.4020    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566   -3.5791   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6665    1.9795    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9762    0.7233    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241   -0.1188    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710    0.1224   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0392    1.3026    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5862   -0.3775   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2749    0.8868   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.2259    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859    2.4433   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    3.5109   -0.3306 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 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  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 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  2  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  2  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20656

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
12 -0.15
13 -0.15
15 -0.15
16 -0.15
17 -0.15
38 0.15
39 0.15
43 0.15
44 0.15
45 0.15
5 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 14 hydrophobe
6 9 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
000050B000000005

> <PUBCHEM_MMFF94_ENERGY>
22.1007

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17978228254318036138
125118 31 18261675875284695597
12616971 3 18201428152266489847
13167372 99 18341614751131625353
13533116 47 18336830792802374447
13955234 65 18115020784572029611
14170010 4 18342175540985638866
14251732 16 18408606994280288851
14251764 75 17826802726360265868
14429380 56 18335409176540283453
14461889 52 18114467863867982131
14464042 87 18060706061458744849
14528608 73 18131069355232615199
15342168 16 18335422434402634542
155225 6 17971763421481929308
16079462 125 17676480628352948197
17810953 82 18408604785896861436
17844677 252 18338804390815475969
19427546 62 18410012156354143667
20157964 124 18410293597223699939
20281389 69 18335420128775524313
21150785 3 17561077034789806877
23081809 10 17775000164462958771
270888 7 18194403518627167204
3472631 163 17988362679858869973
34797466 226 14836117780447269753
397830 11 17823151154439968963
465052 167 8142090870223873192
474 4 18334859445873810506
5104073 3 18187365454329179387
5283268 108 17312819364446581356
54446538 1 18341614759620975785
59682541 52 17417548959879385596
60111433 81 17985541393321559105
94968 8 10303825284906396588
960060 61 12463575105499348216

> <PUBCHEM_SHAPE_MULTIPOLES>
349.85
18.34
2.36
0.94
46.23
0.03
-0.02
-8.58
0.67
-4.71
-0.28
-0.85
-0.27
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
679.243

> <PUBCHEM_SHAPE_VOLUME>
209

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
