NMPC 457-6,10-Dimethyl-2-undecanone (95495)
  -OEChem-11112300513D

 40 39  0     1  0  0  0  0  0999 V2000
    5.0936   -0.5247    0.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -1.4991   -0.3634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4622   -1.3167   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -0.3274   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -0.2156   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7296   -0.1305   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947    0.8041   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -0.4634   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -2.0899    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315    0.8085   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1258    2.2260   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9603    0.3378    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    0.5846    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    1.8063    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568   -2.2349   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620   -2.2933   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -0.9817   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720   -0.6882    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    0.6398   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    0.5166    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    0.2400   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105   -1.1129   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969    0.2425   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6468    0.8174   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -0.8582    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957   -1.2267   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -1.3481    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -2.4760    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -2.9321    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    1.5470    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293    1.2349   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222    2.3034    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857    2.5660   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623    2.9225    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7457    0.9488    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719    0.4195    2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2985   -0.7034    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248    1.5348    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1523    2.5506    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    2.2184   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  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
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
95495

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
102
104
1
106
25
79
110
112
101
48
105
16
111
86
35
89
40
87
47
15
46
67
63
82
11
21
109
95
28
34
77
70
93
44
29
52
38
33
18
71
26
2
73
96
22
39
23
76
12
74
51
58
68
31
9
108
72
81
3
64
75
88
4
61
97
107
62
53
59
30
5
84
55
20
37
10
92
69
60
94
24
103
6
80
85
90
14
41
42
27
43
78
54
17
56
99
45
8
91
100
13
50
49
19
98
57
65
36
66
83
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.06
13 0.45
14 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 9 hydrophobe
3 7 11 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001750700000007

> <PUBCHEM_MMFF94_ENERGY>
12.8878

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18413393150387706628
10803635 8 12031790228173484745
11046707 91 8070029969351063055
117890 112 18130785690054932568
122479 349 18336829787753497622
12346645 44 18409445852389343327
12507557 5 17748828527520089325
12555020 224 9007052427896892281
12596602 18 17240483623678467721
14123255 352 18410852140398400349
14123255 52 18411697660618818343
14178000 29 10303805492969525362
14251752 14 12463305665337622371
14252887 29 15285633257987585842
15188451 53 15864643876914460627
15415430 10 8286200560999818847
15501527 16 18341613741291960660
18222031 100 10231756678308844110
187816 3 14333412267549822462
193927 3 10737289004618881209
19784866 240 9079106779165445917
200 152 12967136025142032678
20112054 13 18260551129705502127
20281389 69 18412259549678634592
20374829 77 10159700179207800477
20621476 21 12613021740087095448
20621476 66 18411423929726969020
20645477 56 17988365956971540799
20645477 70 16558482911157411142
20671657 53 10015572935391301499
20724930 69 18342738524407034166
20871999 31 16702009916394408695
212847 35 18343579655783006944
21637258 2 11746934334447500537
22224240 67 18040437711630891899
23402539 116 17846491543459587292
23402655 69 17632578257935970940
23403322 49 9079112263522334373
270888 7 18199187300646500449
2916195 48 18412823616064908160
293599 30 18341895203420569340
314194 84 7997961388539014932
351380 3 8502652606303916901
4259306 186 9295296027524628560
49783359 22 12757143588971041024
5104073 3 18114733962903509866
59682541 35 18336273452914733203
59682541 52 16701749224332173788
7062679 6 18410295847913508188

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
13.06
1.99
0.97
6.73
0.2
0.16
8.6
1.94
-0.29
0.16
-0.9
-0.23
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.534

> <PUBCHEM_SHAPE_VOLUME>
180.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
