NMPC 984-Dodecane, 2,6,11-trimethyl- (35768)
  -OEChem-12012313203D

 47 46  0     1  0  0  0  0  0999 V2000
   -0.8024   -2.5457   -0.1464 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4683   -1.8837    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000   -1.5630   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -0.9636   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973   -0.5179    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511   -0.2929    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    0.4364   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    0.6090   -0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -3.3874    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101    1.5554    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    1.2571   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697    2.3571    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340    2.4964   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573    0.2223    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877    2.2207    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827   -3.2357   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064   -1.3103    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -2.6740    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -2.1461   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210   -1.0607   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -1.5448   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -0.1728   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    0.0382    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -1.0050    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    0.2879    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201   -1.0785    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    0.8855   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1600   -0.1390   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452    0.0155   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    1.3922   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854   -3.8644    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   -2.7853    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -4.1816    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969    1.0975    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209    1.8325   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    3.2436    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343    1.7757    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511    2.6978    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952    3.0062   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6636    1.9390   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602    3.2586    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594   -0.5329   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    0.7090    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1129   -0.2868    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    2.7919    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    2.9392    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147    1.7002    1.6810 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  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  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 10  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 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  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>
35768

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
68
34
4
59
10
49
70
39
57
14
63
67
58
19
17
1
54
25
46
44
69
29
3
21
40
48
42
51
5
61
36
30
60
13
32
71
62
53
31
22
52
64
72
6
24
20
27
12
56
8
50
38
41
33
28
15
16
37
43
47
66
11
26
35
45
23
55
65
18
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 9 hydrophobe
3 10 12 13 hydrophobe
3 11 14 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00008BB800000002

> <PUBCHEM_MMFF94_ENERGY>
13.451

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341894052638716573
12107183 9 18261944143083711378
122479 349 18410857676547850374
14123250 116 17702399367945572129
14123255 352 18411418401549956732
14123255 52 18410293575516598973
14251732 17 18343865516005801118
14251764 38 18124870416076614888
14251764 75 18269848514590410865
14774955 27 18264765451239569869
15534591 1 18411417327987760231
1741750 31 18410295826005953294
17834072 32 18412263925976022081
1798214 55 18410014299563377845
20398071 114 18270672190106118488
20621476 13 17543340562770874877
20621476 66 18408891741747863508
20645477 56 18199482106584298406
20671657 1 18050010982979968103
21401589 2 18412833494832347001
21524375 3 18339921498661026431
22182937 141 18339931505728636633
23557571 272 18268442402268291926
23559900 14 18202286879949296630
27216 239 18261680362928979323
351380 3 9655568617347003045
4028521 119 18202003235048626833
474 4 18192429667621425539
59124914 9 18338517426585861056
6328613 192 18335428993662234044
8199 26 18412263908922350693
9981440 41 18411415128727381547

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
10.84
3.72
0.96
7.56
1.42
-0.03
-10.61
0.25
-3.41
-0.98
-0.08
-0.02
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
557.516

> <PUBCHEM_SHAPE_VOLUME>
201.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
