NMPC 129-1-tetradecanol (8209)
  -OEChem-10102316193D

 45 44  0     0  0  0  0  0  0999 V2000
    8.8022    0.4015   -0.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -0.4432    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640    0.3602    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957    0.4292    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576   -0.4609    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646   -0.4239    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237    0.3984    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553    0.4027    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1143   -0.4188    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250   -0.4538    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4118    0.3942   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4114    0.3717   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6711   -0.4707   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6783   -0.4693   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9281    0.3828   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -1.1544    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   -1.0376   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    1.0854   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    0.9468    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    1.1255   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    1.0328    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -1.0675   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -1.1607    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786   -1.1144    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -1.0410   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    0.9744    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    1.1256   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612    1.0569    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    1.0567   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0518   -1.0425   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1721   -1.1099    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980   -1.1384   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382   -1.0765    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4680    1.0429    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3736    1.0547   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783    1.0424   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694    1.0305    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6257   -1.1203   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7239   -1.1211    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848   -1.0811   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7661   -1.1232    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0176    1.0225    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9191    1.0225   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8164   -0.2547   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5952   -0.1591   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 45  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8209

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
14 0.28
45 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000201100000001

> <PUBCHEM_MMFF94_ENERGY>
-1.9544

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18273500083469202027
12091667 2 18333450946399571211
14123256 10 18410855455838469255
14251764 18 18411700967416445915
14251764 46 18409167709790179075
17834076 25 18410575088958059219
18006028 8 17632577149655437465
20621476 8 18040432187648697855
21150785 3 18410575084663078922
22224240 67 18409165524047750202
232437 2 18342458140373323591
23521765 1 18341895190345678851
246663 6 13901910015850289749
28498 318 18412826867581874694
33684 2 18410573980856490347
4325135 7 18343301465738723173
59682541 35 9943518618254684423
67123 10 18410855477308030982
8209 1 18410855460128161794

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
30.04
0.79
0.62
0.09
0.01
0
-1.09
-2.43
0.04
0
0.07
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.469

> <PUBCHEM_SHAPE_VOLUME>
197.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
