NMPC 327-3,7,11-trimethyl-1,6,10-dodecatriene (12097319)
  -OEChem-10152314353D

 41 40  0     1  0  0  0  0  0999 V2000
   -1.5583   -0.2122   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388   -0.3998   -0.5530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2689    1.1631    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    1.7720   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    1.9202    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    1.3228    0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308   -1.7450   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302    0.6764   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461   -0.3353    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    2.1857   -1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618   -0.5232    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583   -1.6718    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9285    0.5606    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -2.8383    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244   -1.8753   -1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534   -0.9993    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405   -0.3457   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094    0.3909   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    1.2772    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343    1.9664   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412    2.8014   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008    2.1158    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940    1.0316    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775    0.8575    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329    0.5262   -1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533   -2.5836   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -1.7999   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2744   -1.8844   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853   -1.0646    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051    1.9525   -1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603    3.2652   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    1.6774   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518   -0.4347    1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5461    0.5539    1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1325    1.3108    0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553   -2.6530    2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708   -3.7378    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -3.0314    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -2.3954   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -2.4930   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754   -0.9509   -1.8352 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 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  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  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12097319

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
85
467
186
346
1
340
395
121
47
489
457
119
13
30
455
352
294
108
118
247
58
409
154
17
68
365
305
246
16
2
46
153
206
470
38
114
201
28
499
42
149
20
397
483
414
29
163
189
424
292
91
123
196
299
101
50
222
90
84
63
120
378
132
485
411
4
344
328
39
116
484
342
429
138
21
217
209
170
385
226
327
169
106
78
87
227
449
95
399
80
304
45
289
55
25
105
146
419
140
122
487
112
380
14
466
23
479
54
251
366
12
475
44
167
208
492
184
61
10
308
478
126
62
408
255
183
388
250
6
383
11
394
79
391
64
333
437
100
187
52
459
15
353
5
3
70
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
10 0.14
11 -0.29
12 -0.28
13 -0.3
14 0.14
15 0.14
2 0.14
23 0.15
29 0.15
3 0.14
33 0.15
34 0.15
35 0.15
4 -0.28
5 0.14
6 -0.29
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 13 hydrophobe
1 7 hydrophobe
3 12 14 15 hydrophobe
4 4 5 8 11 hydrophobe
5 1 2 3 6 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00B8972700000009

> <PUBCHEM_MMFF94_ENERGY>
13.8397

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.461

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18128255786439558191
10922523 26 18333726910342949789
11321824 6 16892844139228787882
12400797 245 18339632331566401486
12553582 1 18411412899649098338
12596599 1 17988376904753975051
12616999 72 17749121001591169868
14178342 30 18054775450045567969
14251717 144 18338226171699689374
15375462 189 18343017809098000171
15757776 16 18408316696949797314
17818456 19 17986683562927554385
20291156 8 18339642213832637642
20442098 301 18131067112795567007
20645477 70 18413385445321775367
21421861 104 18340213994149058256
2255824 54 18195529413769498572
23557571 272 15574708101649908853
23559900 14 16271386144083756845
23598291 2 18342457066979360727
3323516 105 17894638037001736939
53428517 54 18411415137469516839
8199 65 18409725205588919202

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
7.85
2.85
1.24
8.46
0.82
-0.32
1.56
1.1
-2.47
-0.22
0.1
0.21
-0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
576.386

> <PUBCHEM_SHAPE_VOLUME>
193.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
