NMPC 081-1-Hexadecen-3-ol, 3,5,11,15-tetramethyl- (551282)
  -OEChem-10072302093D

 61 60  0     1  0  0  0  0  0999 V2000
   -4.5587   -0.0717    1.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780   -2.3064    0.7312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3116   -0.4013   -1.2791 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4269   -2.0211    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -0.8397   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007   -1.6498    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079   -1.0617   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566   -1.4691    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862   -1.2194   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7850   -0.4068   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314    0.1880    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207    0.4296    0.4498 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2123    1.2172   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603   -3.6934    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887   -1.1534   -2.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570    2.6354    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7254    0.1970    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547    1.8916    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    3.2021    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914    3.5859   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6727    2.9472    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855   -2.3489    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655    0.6444   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -1.1983    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -2.8922    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -1.7709    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249   -0.0785    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244   -2.4293   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266   -0.7177   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -0.1439   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814   -1.8545   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -0.7048    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2968   -2.4032    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -1.1897   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153   -1.5184   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0450   -1.4582   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084   -0.0922   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.1493    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    0.5154    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592    1.2705   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2145    0.8467   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494   -4.4626    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   -3.9570   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181   -3.7327   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -0.9237   -3.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466   -0.8682   -3.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617   -2.2356   -2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331    2.5733    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9379   -0.8719    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3343    0.5665   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0620    0.6758    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7966    2.1095    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    2.6478    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495    4.2433    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    3.1781   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0918    3.2042   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060    4.5770   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489    3.7019   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -1.0207    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2701    3.9522    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7411    2.8524    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 59  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  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  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 21  2  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
551282

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
16
92
95
83
53
129
29
19
74
72
78
84
3
38
8
14
77
93
50
121
123
34
54
107
128
6
112
70
69
49
22
30
63
82
42
23
7
89
98
52
103
5
44
57
13
17
94
45
102
36
110
39
114
56
88
18
9
65
60
47
25
35
55
118
100
79
32
87
124
21
71
33
61
120
41
2
91
26
68
75
59
24
76
101
127
51
90
86
15
40
58
119
20
12
46
81
62
111
126
104
73
28
96
115
116
109
125
113
106
31
108
67
130
80
66
27
4
37
48
117
97
105
122
11
64
99
85
43

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
12 0.42
18 -0.29
21 -0.3
52 0.15
59 0.4
60 0.15
61 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 14 hydrophobe
1 15 hydrophobe
1 21 hydrophobe
3 16 19 20 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0008697200000001

> <PUBCHEM_MMFF94_ENERGY>
31.6581

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10638233 991 18412823581942364823
11101153 10 18411414025854150917
12596602 18 18334860472740331195
12616971 3 18340193103665929246
13955234 65 18041551443748400354
14251764 75 18264773345252348676
14429114 114 18412539946445045984
146900 427 18186517679097663794
14790565 3 18412263896148264043
15081414 286 18040713667389998268
15183329 4 16845584144127224464
15348495 7 18187088317153353923
16760501 71 18408044026287018769
1768 23 17631190614332915713
17844677 252 18338238133331503123
20281389 69 17774148003954095611
20621476 91 15864074312363568283
21033648 29 16950831545001217879
21315764 119 16702034067005875300
22122407 14 18338808797257133361
22849339 104 15625935504055988463
268830 7 18335408041677445351
2838139 119 18200026386905513332
393628 194 18048877700225408308
5312510 48 18411138078241705296
57091435 61 18338510962987303600
57724786 102 18410852131776843198
633830 44 18338508651641407135

> <PUBCHEM_SHAPE_MULTIPOLES>
426.3
19.01
4.33
1.37
7.97
2.3
0.67
14.05
-1.42
-8.66
-0.24
1.55
-0.41
-2.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.742

> <PUBCHEM_SHAPE_VOLUME>
270

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
