NMPC 167-2,4,6 –Octatrien-1-ol (21501486)
  -OEChem-10102317033D

 41 40  0     0  0  0  0  0  0999 V2000
    3.4455   -0.9689    0.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    1.3712   -0.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7683    1.1068    0.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    0.1889    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    0.0311   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517   -0.1730   -1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    0.0806    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082   -2.1695    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981    1.6210    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -0.0555   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543   -3.3312    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356    2.8785    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974    0.0110    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676   -0.1144   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892   -0.0204    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451   -0.3449   -1.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1596   -0.1115    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    0.3168    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557   -1.0664   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    0.6880   -2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237   -0.2951   -2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449    0.2355    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977   -2.3675    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506   -2.0972    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    0.7822    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    1.7494    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -0.2169   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -3.1807    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278   -3.4129   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988   -4.2724    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4593    3.7329    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413    2.7693   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    3.1020    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102    0.1746    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539    0.1415    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881   -0.4307   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169    0.4859   -2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511   -1.2740   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5854   -0.9274    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4146   -0.2814   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7254    1.0096    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 17  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21501486

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 -0.15
13 -0.15
14 -0.14
15 -0.29
16 0.14
17 0.42
2 -0.56
22 0.15
27 0.15
3 -0.68
34 0.15
35 0.15
4 0.7
41 0.4
5 -0.28
6 0.14
7 -0.15
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0148162E00000001

> <PUBCHEM_MMFF94_ENERGY>
24.8655

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.484

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 17845648137117583181
10912923 1 18060695100765125191
12107183 9 17765720126693211521
12403259 415 18040429958787414341
12596602 18 18412831291936279755
12616971 3 18131060507563426239
12788726 201 17418104187038211265
13073987 5 18410579487885480307
13533116 47 18335424517351340979
13631057 29 17910383219405285791
13675066 3 17821726131008268775
13760787 19 18131348660818558719
13760787 5 18343292657209256927
13955234 65 18408316675628319010
14252887 29 17749106677774997818
15048467 5 18131635616580019777
15142526 21 17982723371031024112
17844677 252 18336268938318749741
17859628 70 18337390427220872250
20281389 69 18337397037903261801
20645477 70 18261390014328652754
21618674 25 18261955253752311466
23081809 10 17846494821352992697
23532345 1 18409168844109977456
23557571 272 17095521764440909837
268830 7 18341890762672409017
300161 21 17846494855195948233
3421961 26 18262233310041036594
4340502 62 18334292102327042610
449060 50 18260261992733923804
5104073 3 17896029967151556913
542803 24 17917712426687433637
6025842 7 18411136935669667190
621550 34 18113891672234649868
7495541 125 12973891428983492509
77188 2 18122342373094013890
8272917 22 18411699894281283058
9971528 1 17894634733849937781
9999458 23 18409731786016627334

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
14.44
2.45
1.17
18.27
1.13
-0.63
-5.13
3.75
-6.71
0.62
0.55
0.08
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.189

> <PUBCHEM_SHAPE_VOLUME>
206

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
