NMPC 513-9,12,15-Octadecatrien-1-ol, (Z,Z,Z)- ((9E, 12E, 15E)-9,12,15-Octadecatrien-1-ol) (6436081)
  -OEChem-12012303223D

 51 50  0     0  0  0  0  0  0999 V2000
    4.7555   -0.0078    0.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553    3.0913    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    3.3778   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479    2.0540    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746    2.1918   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    1.8756    1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465    1.6619   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064    0.8251    1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7712    0.4585   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944    1.1568    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437    0.3623   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655   -0.9572   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977   -0.7975   -1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172   -1.5767   -1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -2.7061   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839   -3.4093   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -3.0928    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -1.9962    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796   -2.5116    2.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    4.0344    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    2.7743    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    4.1907   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219    3.7574   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    1.0896    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720    2.3705   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    1.3848   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    2.5151   -2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523    2.8384    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    1.5822    2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    1.3622    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720    2.4503   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289   -0.1492    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582    0.7642    2.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -0.3573   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2707    0.7301   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342    2.0962    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677    0.6899   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -1.5683   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389   -1.5102    0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845   -0.7772   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -0.0309   -2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576   -1.3812   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -2.3422    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181   -3.4461   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -4.2141   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561   -3.6619    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -1.5898    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -1.1556    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7404   -3.3102    2.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -2.9041    2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079   -1.7013    3.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  2  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6436081

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.29
11 -0.29
12 0.28
13 -0.29
14 -0.29
15 0.28
16 -0.29
17 -0.29
18 0.14
36 0.15
37 0.15
40 0.4
41 0.15
42 0.15
45 0.15
46 0.15
8 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
006234F100000003

> <PUBCHEM_MMFF94_ENERGY>
8.786

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18341898446068260388
12592029 89 18339376227151568233
13947920 75 18411701011463416576
14931854 50 18196650924224559764
16120349 306 18272092647681049440
17977361 122 18342455954282351956
19930381 70 15964832784607141726
20765182 5 18268967887686012786
35225 105 17614041732852567807
445580 8 18337945697676952450
57091435 65 18124328098781554030

> <PUBCHEM_SHAPE_MULTIPOLES>
385.14
6.33
4.97
1.85
0.99
0.93
-0.84
-1.96
0.99
2.43
-0.44
-0.3
0.76
-2.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
712.643

> <PUBCHEM_SHAPE_VOLUME>
240.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
