NMPC 983-Dodecane, 2,6,10-trimethyl (19773)
  -OEChem-12012313193D

 47 46  0     1  0  0  0  0  0999 V2000
   -0.7183    2.4929   -0.3182 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4510    1.8830    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107    1.3996   -0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730    0.9836   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504    0.4750    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    0.4948    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360   -0.4180   -0.2894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2767   -0.5221   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194    3.4237    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -1.4713    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266   -0.7706    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -1.6760   -0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412   -2.2100    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8845   -2.4830   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044   -1.6016   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    3.0954   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    1.3221    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0499    2.7054    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    0.7848   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611    1.9047   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480    1.5358   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008    0.1287   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635   -0.0801    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950    1.3399    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652    1.0984    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -0.0272    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    0.1569   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0345    0.0152   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894   -1.1106   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024    4.2738    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    2.9163    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958    3.8237    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6113   -0.8750    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717   -1.3093    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872    0.1584    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296   -2.2782   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   -1.4279   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505   -2.3032   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   -1.5425    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -2.6838    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170   -2.9966    1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060   -3.1286   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4030   -3.1203    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6439   -1.9688   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6783   -1.6878    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278   -1.1364   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581   -2.6168   -0.2688 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  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  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 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  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
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19773

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 15 hydrophobe
1 9 hydrophobe
3 10 13 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00004D3D00000008

> <PUBCHEM_MMFF94_ENERGY>
14.0259

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

> <PUBCHEM_SHAPE_FINGERPRINT>
12363563 72 18337397131474247967
12596602 18 15554439738621409575
12757275 245 18336265626635161984
13103583 49 17917446344847125571
13533116 47 17979358887483943931
13631057 29 18408882915505492202
13955234 65 17620760922189469769
14251731 5 18409729607682386723
14251732 14 18270137751115474294
14251740 79 17967816007381376298
14866123 147 18338519634694774225
15352361 1 18409729594723911087
17859628 70 17615697666663808571
20261772 1 18060414746659133438
20281475 54 18409453617416213109
20374829 77 18335134302305833359
20388580 30 18187929555127925421
20403669 9 18409450310249229615
20621476 21 17987248742201137054
20621476 91 18337936957787926490
20645477 70 17974559510300780079
20871998 22 18266735960311939785
21054139 6 18040998394111034930
21665056 4 17761775061677278637
21728266 224 18041827421124020370
221490 88 18342173341851457600
23403322 49 18334853922371755335
23557571 272 18340207392963477054
23559900 14 18337941338401964304
329604 57 18334861640897277038
3421961 26 18196933486070725001
4416823 128 18409447024640984997
4921388 177 18266460893362884380
5104073 3 18200866263628517696
5207 123 18338230574758514847
5365585 94 18334305227483939674
59345606 119 18336544928690483438
7062679 117 18334862680474567270
7062679 13 18409162208327846410
77188 2 18339922740049447865
9709674 26 18127691522304843494

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
10.97
3.58
0.96
8.42
1.83
0.04
-11.76
0.24
-3.34
0.45
-0.24
-0.13
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
557.17

> <PUBCHEM_SHAPE_VOLUME>
201.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
