NMPC 149-2, 6, 10-dodecatriene-1-ol (18365522)
  -OEChem-10102316263D

 33 32  0     0  0  0  0  0  0999 V2000
   -2.5244   -2.7909   -1.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    2.2282   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793    1.5930   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.1733    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    0.2478   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373    2.0105    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375    1.8109   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566   -0.2009    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714    0.0545   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858   -1.2731    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437   -0.9925    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462   -2.6709    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -1.1898    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770    3.2143    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047    2.2626   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    1.6685    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654    2.4086   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502    1.4470    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347    1.1791    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -0.5659   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252    0.1874   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933    2.0239    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    1.8061   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246   -0.3060   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    0.8100   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -1.1464    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -1.7569    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507   -2.9980    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899   -3.3411    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395   -2.1331    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6298   -1.2333    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1155   -0.3826    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553   -3.7235   -1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 33  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  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  7  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18365522

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.29
11 -0.29
12 0.42
13 0.14
2 0.14
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.14
33 0.4
4 0.14
5 0.14
6 -0.29
7 -0.29
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 13 hydrophobe
4 2 4 6 8 hydrophobe
4 3 5 7 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
01183C5200000001

> <PUBCHEM_MMFF94_ENERGY>
1.0759

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
12410352 35 18041273275816651938
12523318 42 18267287769341384816
12555020 224 18335974299451724701
12757275 245 18408888404035781488
14251731 5 18265901434954156731
14916288 52 18193284215272879731
17977361 122 18333448720557154683
20291156 8 18264495151023659251
20621476 51 18272363230483982542
20621476 91 18189593052555604448
20724930 33 18410575119086341773
21354914 83 18336269062440024977
21634736 98 18189066445987895164
21673915 165 18335419011773064162
23728640 28 18412266103993627987
556388 4 17619348053605277887
559249 180 18042119851971543472
568465 68 17418377995324393112
57583515 115 18340489971673105222
5902787 121 18412831295793851200
85463 6 18271235114457956246

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
9.18
3.2
0.88
12.61
1.33
0.07
4.82
-1.81
-3.34
0.32
-0.07
0.24
-0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.193

> <PUBCHEM_SHAPE_VOLUME>
164.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
