NMPC 269-2-Methylundecane (23459)
  -OEChem-10132317243D

 38 37  0     0  0  0  0  0  0999 V2000
    0.8373    0.5465    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -0.1850   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -0.2474   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955    0.6097    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491    0.3968    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240   -0.1019   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880   -0.4126   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3036    0.2700    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8984    0.8109    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   -1.4370    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5424   -0.5005   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8202    0.2504    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.7618    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    1.5134   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944   -0.4136   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -1.1431    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -0.4154   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.2391    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842    0.8799    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    1.5555   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    0.5266    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209    1.4001   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -0.2969   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401   -1.4015    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -0.5783   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3240    1.2757   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361    0.3990    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8521    0.3420   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341    1.7614   -0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150    1.0304    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307   -1.3137    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526   -1.8730    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266   -2.1648    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614   -1.4880    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5001   -0.6614   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6942   -0.3181   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9068    0.4050    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8442    1.2287   -0.3716 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 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  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
M  END
> <PUBCHEM_COMPOUND_CID>
23459

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
45
5
44
86
53
47
50
58
52
4
79
18
66
7
23
65
42
59
19
36
82
24
30
75
70
32
83
26
10
56
37
27
16
71
60
69
9
3
28
15
68
63
13
39
29
55
8
67
48
61
11
6
73
34
31
22
64
78
43
35
20
2
21
38
17
81
54
62
46
51
33
14
72
49
74
25
12
85
41
84
76
40
80
77

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 hydrophobe
3 6 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
00005BA300000001

> <PUBCHEM_MMFF94_ENERGY>
0.4689

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18408886248716312997
12815109 37 18410856568235005421
13533116 47 18341047428806733162
14123238 8 17703792517749221028
1420 363 16805326587207420609
14251718 22 18410573998352864171
17834072 33 18343299279595178926
17834076 25 18410575093258294765
187816 3 16298386859991065577
20281389 69 18410856543035459697
20621476 8 17313381180987305533
20645477 70 18334574591238164954
20767249 13 17989207044801526989
20767249 213 17561365097354929245
220451 1 18272370884088868831
23035841 295 11891332054378682417
23218964 4 18409446977728569661
23402539 116 17917988387221503141
23521765 1 18341895199057023725
23536379 177 18408040693561065825
42788 4 18412826884577101405
4463277 17 18413671314050386881
57483677 66 18335417980426953467
8209 1 18343584049086105765

> <PUBCHEM_SHAPE_MULTIPOLES>
246.95
17.73
0.97
0.67
10.37
0.18
0
0.22
0.54
-1.05
0.08
-0.06
0.02
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.028

> <PUBCHEM_SHAPE_VOLUME>
163.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
