NMPC 109-1-Octadecene (8217)
  -OEChem-10102316113D

 54 53  0     0  0  0  0  0  0999 V2000
   -0.5625    0.4141   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -0.4237   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -0.4765   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202    0.4205    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    0.3590   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981   -0.4202    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -0.5338   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6801    0.4206    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212    0.2533   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9575   -0.4234    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621   -0.6423   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2378    0.4146   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    0.1445    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5180   -0.4198    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3190   -0.7534    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7560    0.4641    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6532   -0.0574    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860    1.2601    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    1.0571   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    1.0726    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -1.0737   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -1.0825    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -1.1231   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757   -1.1319    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827    1.0827    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    1.0663   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845    1.0008   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781    1.0183    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798   -1.0411    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158   -1.1069   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -1.1847   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680   -1.1908    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6882    1.0769    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6733    1.0724   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    0.8994   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259    0.9141    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9286   -1.1111   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9860   -1.0431    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621   -1.2995   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067   -1.2921    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2277    1.0000   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2406    1.1349    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0635    0.8134    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1307    0.7796   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5201   -1.0328    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5536   -1.1049   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2692   -1.3643    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2954   -1.4496   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7983    1.0722   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7640    1.1361    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6606   -0.1510    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5191   -0.7170    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    1.6322    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874    1.9921    0.0551 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 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 18  2  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8217

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
15 0.14
17 -0.29
18 -0.3
52 0.15
53 0.15
54 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 16 hydrophobe
1 18 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000201900000001

> <PUBCHEM_MMFF94_ENERGY>
-3.1598

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
14251764 46 18410855460128161794
14251920 1 18410855455833220490
15061470 23 18409728452574015637
15510794 2 18408327678606926963
16120349 18 18335701681125261876
20812841 46 18261388975996411584
21362267 2 18042112305831102348
21362267 20 18408321116282885075
21362267 313 18264203612964896418
232437 2 18410855460492418499
23521765 1 18341895186082444534
23581129 1 18409449184756242791
33684 2 11674877792544580843
67123 10 18410855464423129095
8209 1 18410575084668366662

> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
43.18
0.89
0.62
10.39
0.07
0
4.66
-1.44
-0.84
-0.01
-0.01
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.076

> <PUBCHEM_SHAPE_VOLUME>
239.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
