NMPC 1204-Linalyl acetate (8294)
  -OEChem-12162304553D

 34 33  0     1  0  0  0  0  0999 V2000
    1.6269   -0.8871   -0.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.2275    0.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    0.3339   -0.5078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4811    0.0069   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -0.6786    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    0.7269   -1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    1.3272    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354   -1.0175   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346   -0.2537    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453   -0.7836    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    2.6536    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1221   -0.6512   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    1.1194    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -2.1235    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    0.9250   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -0.6660   -1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071   -0.0677    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -1.6160    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043   -0.1455   -2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    1.4480   -2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    1.2043   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466    0.9204    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569   -1.9949   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    3.2615    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    3.1565   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5077    0.0414   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7969   -0.6420    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409   -1.6584   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393    1.1336    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152    1.4808    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1303    1.8499    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507   -2.8438   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -2.4590    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146   -2.0414    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  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 11  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8294

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
139
45
69
114
159
105
129
193
8
131
85
64
182
75
77
115
132
145
7
121
22
117
98
125
164
149
70
153
62
130
181
19
122
170
59
189
147
195
161
163
84
37
123
48
169
28
127
23
155
133
150
110
192
49
112
4
146
91
116
11
120
107
175
89
18
43
15
174
167
197
100
173
176
42
60
103
190
35
166
46
67
1
58
47
71
17
44
183
137
5
96
179
33
31
55
36
10
152
99
93
151
13
142
171
118
50
168
126
24
16
97
25
63
148
12
172
56
88
21
108
180
40
156
106
165
111
81
32
39
119
188
141
41
54
61
90
57
95
87
29
128
143
113
72
83
101
26
86
157
14
178
34
104
140
27
158
187
94
102
92
191
134
2
138
76
53
74
79
3
51
20
38
185
82
6
154
68
186
30
135
136
65
177
160
109
78
52
144
66
194
73
124
184
80
162
196

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.66
11 -0.3
12 0.14
13 0.14
14 0.06
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
3 0.42
5 0.14
7 -0.29
8 -0.29
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
3 9 12 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000206600000009

> <PUBCHEM_MMFF94_ENERGY>
27.293

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408326557635637307
12162725 195 18131637807218672729
12251169 10 18271804661517891983
124424 183 18410011009860755723
12507560 14 18272645727583326751
12932764 1 18196668486730876055
13134695 92 18410565184848072316
13533116 47 18335982047636393795
13922767 16 18413668024094557289
14144814 61 18342745108955817851
14251717 144 18334573529716695643
14252887 29 18130510751823527382
14344429 50 18271530887343774580
15442244 35 18341333301455161585
15501101 241 18260260867615873316
17041 49 18343306937780480185
17802600 8 18411978066481117981
17862501 102 18343295960229323115
18186145 218 17458617943848382843
20233049 118 18341345447596385508
20281475 54 18259987075956256134
20339313 130 17385732395351870716
20559304 39 18341899601382684357
20645477 70 18411699919808857759
20671657 1 18267590293499463229
212847 35 18335426755567274741
21524375 3 17124513949083286496
2255824 54 18338238287818132348
23402539 116 18060410310395194743
23557571 272 16056608638267692035
3286 77 18410852175037434221
351380 180 18342734122788164193
42 15 18408886226682593243
4990 188 15140683578998360499
7364860 26 18339923830622292928
74978 22 18341335599436660067
83771 10 18115021905679273130

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.11
1.97
1.06
8.1
0.73
0.39
-2.82
-0.82
-1.65
-0.61
-0.44
0.23
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
528.695

> <PUBCHEM_SHAPE_VOLUME>
169.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
