NMPC 295-2-undecane (14257)
  -OEChem-10132317323D

 35 34  0     0  0  0  0  0  0999 V2000
   -0.0054   -0.4319   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    0.4318   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902    0.3843   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -0.4365    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -0.4794   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296    0.3744   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160    0.3842   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0886   -0.4884    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785   -0.4774    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3483    0.3630    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342    0.3759    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -1.0720    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -1.1004   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663    1.0933    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756    1.0712   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    1.0381   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142    1.0393    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155   -1.1176   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -1.0637    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -1.0983   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435   -1.1616    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    1.0896    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579    0.9655   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367    1.0536   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945    1.0172    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1052   -1.2071   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779   -1.0652    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186   -1.0951   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539   -1.1594    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2373   -0.2721    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3753    1.0726    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4032    0.9286   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060    1.0495   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3403    0.9810    0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248   -0.2602    0.0902 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 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  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  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  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 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14257

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000037B100000001

> <PUBCHEM_MMFF94_ENERGY>
-5.9386

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18408604764996719435
12815109 37 18410856563934756865
13533116 47 18338793417201039162
14123238 8 18410856559639809070
1420 363 18040439888440715491
14251718 22 18410573993746666995
14251764 46 18410572889934810154
17834072 33 18271525385374493852
17834076 25 18410573989446424930
20645477 70 18130229238192280478
20719005 15 18410575084663078918
20767249 213 18411138047506689868
21130983 4 18411421730529464672
23402539 116 18343578556155159375
23521765 1 18341894090834051077
366044 4 18334576849763202402
42788 4 18410575088958065701
4463277 17 18411418410092502905
8209 1 18410855460128174821

> <PUBCHEM_SHAPE_MULTIPOLES>
226.37
16.76
0.8
0.62
0.23
0.01
0
-1.02
0.39
-0.01
0
0
0
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
394.927

> <PUBCHEM_SHAPE_VOLUME>
150.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
