NMPC 1205-Linalyl propanoate (61098)
  -OEChem-12162304553D

 37 36  0     1  0  0  0  0  0999 V2000
    1.0286    0.4614    0.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -0.1450    0.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577   -0.8976    0.4156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8889   -0.9419    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926   -0.3667   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -1.2010    1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.7517   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865   -0.3902   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655    0.5681   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    0.6883    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    2.1514   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -3.0096   -0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3588    0.4843    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613    1.8529    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    2.4974   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232   -1.9746    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176   -0.3632    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -0.9678   -1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403    0.6439   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175   -0.3601    2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711   -2.0770    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289   -1.4329    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574   -1.3069   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -1.3045   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    2.3865   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    2.7449    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777   -3.5236   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -3.5492    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415    1.3003   -0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452    0.5510    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7494   -0.4599   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095    2.0537    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702    1.8587    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772    2.6862   -0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    1.9228   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    3.5618   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910    2.2754    0.5332 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 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 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
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61098

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
119
78
146
185
161
225
193
5
218
182
85
16
42
71
181
11
145
137
104
21
28
117
174
190
180
187
86
156
70
56
120
133
37
172
63
173
66
54
222
10
92
147
13
184
108
206
69
116
165
126
213
148
197
1
129
124
150
91
155
50
169
103
15
29
177
96
168
131
157
144
64
30
200
121
217
12
110
9
58
43
17
65
175
125
122
139
196
94
95
160
192
18
183
33
80
203
162
57
151
163
27
99
62
214
191
55
138
68
48
142
101
227
130
22
209
49
75
100
60
194
195
199
127
14
36
143
208
23
115
202
205
107
4
154
186
123
90
41
35
136
176
74
53
224
72
171
204
77
211
52
198
166
128
135
8
219
83
105
111
45
158
98
97
51
140
24
31
82
118
76
201
113
226
3
189
79
159
84
19
178
7
93
153
20
87
221
89
59
61
109
207
38
106
164
179
212
167
47
134
26
6
216
81
220
170
112
40
102
132
73
67
152
88
188
25
32
210
149
39
114
223
44
215
141
34
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.66
11 0.06
12 -0.3
13 0.14
14 0.14
2 -0.57
23 0.15
24 0.15
27 0.15
28 0.15
3 0.42
5 0.14
7 -0.29
8 -0.29
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 15 hydrophobe
1 2 acceptor
3 9 13 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000EEAA00000002

> <PUBCHEM_MMFF94_ENERGY>
26.0344

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18113335293275528368
10465860 228 18342178812901074009
10980938 120 18412259523913923617
11715629 250 18411132520274404197
122479 349 17971474254666313212
12346645 44 18336825385327577685
12616999 72 18131348609711513147
13464514 151 18337402547517484166
14123255 52 18340486771875081357
14415576 193 18412263938871142292
15342168 16 18041845141769024893
15442244 35 17983016639750006515
170605 34 18334294266679173795
1741750 31 18194680604067660376
18186145 218 18334008419468109908
19786989 88 18336816537879609967
201361 129 18412827954045050653
20233049 118 16773508880598829643
20559304 39 18201148850416201465
20671657 1 18339084795707436063
20671657 53 17841444626296268142
20820808 20 18343865536889832474
21499 59 18339077202183852309
21503847 285 18193283992419643257
21524375 3 18189610721375884564
21618674 68 18409446951948561005
21652331 79 18408603673796088125
2255824 54 18269273465529194815
231179 274 18040426677100227069
23380061 81 18270402685656220979
23532345 1 18411141320772903371
23559900 14 18269553832757543511
25 1 18409729599129355924
298252 57 18268992162545744250
3060560 45 18342740693745580614
3286 77 17314786300675626299
449060 50 18408042914433606781
474 4 18187366583641762037
7364860 26 18341050718260772478
81539 233 18335137609098218742
9999458 23 17167859768852440666

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
8.25
2.76
1.02
8.47
0.2
0.32
-5.77
-0.54
-3.23
-0.48
-0.24
0.4
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
567.348

> <PUBCHEM_SHAPE_VOLUME>
182.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
