NMPC 423-4-Methyl-1-decene (518719)
  -OEChem-11112300393D

 33 32  0     1  0  0  0  0  0999 V2000
    2.1832    1.0373   -0.4072 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8569    1.0424    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    0.4229   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185    0.5394    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -0.0290   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455   -0.3647   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707    1.7494    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223    0.0202    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101   -1.3389    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995   -0.5429   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216   -2.5361    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283    1.6297   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844    0.5145    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    2.0803    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -0.6355   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    0.9284   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086    1.5936    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031    0.0155    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267   -1.0694   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755    0.5279   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198   -0.7786   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -0.2548   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905    2.7928    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    1.2766    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238    1.7525   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947   -0.5530    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3403    1.0556    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499   -1.0659    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240   -1.5878   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4718    0.0300   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2110   -0.4990    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -3.2013    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878   -2.8715   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  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 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
518719

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
11 -0.3
28 0.15
32 0.15
33 0.15
6 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 11 hydrophobe
1 7 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>
0007EA3F00000001

> <PUBCHEM_MMFF94_ENERGY>
3.0691

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11987891 38 18408606963809264299
12346645 6 18409166640696821836
12616999 72 17822585979002398086
12932764 1 17846207878171257981
13167823 11 18272932743742998199
14251717 144 18408603639035306227
14252887 29 18113902679972215193
15477762 27 18335140852162627790
177051 138 18202567241727396943
17834074 16 18334581282480571299
20279233 1 18041002872790798585
20645477 70 18342740706403447111
20871998 22 18127695916278206054
22485316 2 18412543241211521125
23048698 100 18060144253681325977
23532345 1 18336549425073336713
23557571 272 17167853154186229877
23596394 208 17895741933991679295
3060560 45 17969519258725809540
33824 294 18408884061866010866
522135 26 18408605855401486957
53428517 54 18411702062970924143
573450 72 17632579323652330259
581208 293 18335701671537879232
81539 233 18262518208048432428
94968 8 18335989670765422670

> <PUBCHEM_SHAPE_MULTIPOLES>
226.37
9.06
1.92
0.81
13.11
1.01
-0.04
1.53
-0.08
-2.88
0.34
-0.13
0
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
403.427

> <PUBCHEM_SHAPE_VOLUME>
148.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
