NMPC 259-2-methyl-1-hexadecanol (17218)
  -OEChem-10132317213D

 54 53  0     1  0  0  0  0  0999 V2000
    7.5678   -1.8879    0.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623    0.5923    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.1507   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    0.0379   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223    0.6097    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    0.5158    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    0.1495   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427   -0.0171   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0808    0.7115    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480    0.3635    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4042    0.2322   -0.3718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4297   -0.2187   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7038    0.2594    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9778   -0.3855   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5406   -1.2961   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5805    0.8338    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2789   -0.0145    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5177   -0.6366   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826    0.2462    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    1.6879    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    0.5367   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2556   -0.9438   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945    0.3610   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -1.0581   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    0.2576    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179    1.7062    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    0.2047    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    1.6123    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460   -0.9448   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.4472   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828   -1.1121   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    0.3310   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    0.4269    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0432    1.8078    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829    0.0488    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2276    1.4579    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4469    0.6153   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809    0.0518   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770   -1.3133   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7827    1.3497    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6314    0.0325    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8640   -1.4766   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0689   -0.1166   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7358   -1.7519   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4815   -1.5540   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5773    0.5177    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5372    1.9281    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5350    0.5314   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2141   -0.3252    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3921    1.0761    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6344   -0.3140   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4553   -1.7293   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4137   -0.3378    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6712   -2.8464    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 54  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  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  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17218

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
67
6
108
85
20
14
44
15
64
63
102
16
134
40
52
107
45
106
126
2
112
57
139
66
34
62
5
149
138
127
12
82
81
43
35
86
103
120
111
146
83
25
56
100
69
33
76
75
117
58
28
59
129
95
55
30
87
22
132
53
74
48
121
72
147
104
51
92
144
9
97
91
70
88
31
50
71
116
49
145
78
73
32
47
114
46
60
89
54
113
135
124
17
137
37
29
23
123
84
11
130
79
101
96
98
128
8
80
125
118
140
142
136
143
7
36
94
148
39
109
93
110
141
27
150
131
13
133
26
21
77
19
65
68
61
119
24
4
10
90
99
3
41
105
122
38
115
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
15 0.28
54 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 16 hydrophobe
1 18 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000434200000001

> <PUBCHEM_MMFF94_ENERGY>
4.828

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11638347 137 18341614797964815302
14123256 10 13551187792664600949
14202775 3 18408891746180630363
14251764 18 17418094304086308092
14251764 46 18410856568229730660
14428016 248 7853573530950393551
15510794 2 18186806894306990379
155225 1 9655566415157726234
20812841 46 17632855352521274680
21095086 128 18333731321500871547
21150785 3 11818991889851815317
21315763 28 18410575093744156637
21362267 20 18341048610329967119
21362267 313 16558200289213525891
22224240 67 13326853331437925644
232437 2 18342458154070400831
23521765 1 18341895199421085581
23581129 1 18409449197646614365
246663 6 17603305955780555261
28498 318 18113899351119034799
33532 11 18260827077655720242
33684 2 12901542451094361821
4325135 7 13479132402271885075
5283156 175 18411420605094844508
67123 10 18060138756318326765
8209 1 17846500339784821725

> <PUBCHEM_SHAPE_MULTIPOLES>
364.56
38.28
1.03
0.76
35.04
0.33
0.02
7.34
3.96
-2.06
0.14
-0.32
0.07
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
653.404

> <PUBCHEM_SHAPE_VOLUME>
235.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
