NMPC 1117-Hexadecanoic acid, 1,1-, dimethylethyl ester (520162)
  -OEChem-12162301363D

 32 31  0     0  0  0  0  0  0999 V2000
    1.6411    0.7363   -0.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -1.3736   -0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    0.1597    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9288   -0.2968   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410    0.4928   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995    0.6091   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498   -0.4373    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482   -0.7224   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    1.3067    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618   -0.6628    1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -0.1549   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7545    0.3433    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -0.8955    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -1.0076   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961    1.0698   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579    1.2117    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    1.1956   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087    1.2957    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4531   -1.1384   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844   -1.0333    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -0.2165   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2114   -0.9534   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416   -1.6896   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    1.9689    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477    1.9264   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895    0.9429    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433   -1.6243    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -0.8984    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619   -0.1080    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7965    1.0292    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8668    0.9284   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6054   -0.3413    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520162

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
150
137
71
87
98
68
37
112
159
116
26
85
114
106
125
158
128
144
31
119
36
162
82
115
160
7
151
48
157
138
30
14
149
18
123
156
54
154
131
127
55
69
130
108
9
63
43
161
34
111
152
99
81
13
44
28
91
39
22
145
8
70
88
24
47
11
52
141
107
122
105
132
32
136
2
147
121
79
133
16
146
120
67
100
97
143
113
50
126
84
17
4
153
140
61
59
118
155
42
148
73
41
29
15
135
142
101
110
134
23
5
92
93
139
104
21
6
75
72
76
35
65
74
96
27
19
40
10
90
12
62
46
83
80
57
95
109
124
103
77
58
86
56
20
94
60
78
89
49
45
66
102
33
129
64
53
25
38
117
51

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
2 -0.57
3 0.28
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
4 3 8 9 10 hydrophobe
4 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0007EFE200000001

> <PUBCHEM_MMFF94_ENERGY>
17.1496

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17748827423407200881
14123238 8 18334857229939503053
14325111 11 18411136943874200620
17834072 33 17346311639969763549
17834076 25 17846780719560624681
190213 19 17775286058385796211
20279233 1 18114187444761771954
20645477 70 17775011141629338726
212847 35 17275387594595138280
22485316 2 17894346696558850499
23402539 116 16370717158861671559
23402655 69 18131350804423827885
23557571 272 17095805404476861175
4047638 21 18333171678081346536
42 15 17312817156769801251
42788 4 18411700989492727245
522135 26 15482674567615939412
5374978 207 18114175328580129489

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
10.57
1.08
0.88
13.09
0.02
-0.04
1.28
-0.27
-0.77
0.01
-0.85
-0.19
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.613

> <PUBCHEM_SHAPE_VOLUME>
148.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
