NMPC 299-3-(Prop-2-enoyloxy)dodecane (543279)
  -OEChem-10132317333D

 45 44  0     1  0  0  0  0  0999 V2000
    3.2151    0.0197   -0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2512    1.0895    1.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -0.5971    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981   -0.7808    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814   -0.3922   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936   -0.9042    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -0.1707    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426   -1.1112    0.3904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5599    0.0007   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9178    0.2490    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909   -2.3939   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0476    0.4934   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159   -2.6348   -1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3752    0.7214   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762    1.0462    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645    2.1173   -0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    3.2478   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    0.2707    1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -1.4738    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219   -1.6773   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    0.0667   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553   -1.2687   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617    0.4719   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -1.7391    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    0.0070    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305   -1.0231    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.7196    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172   -1.2150    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281   -0.8936   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3300    0.8417   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8367    1.1160    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1696   -0.6127    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -2.3542   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -3.2582    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1393   -0.3671   -1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8125    1.3667   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374   -2.6962   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382   -1.8298   -1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812   -3.5756   -1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3243    1.5945    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1696    0.8942   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6530   -0.1487    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894    1.9721   -1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    4.0339   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764    3.4227    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
543279

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
5
198
96
185
141
6
3
86
123
76
206
71
199
57
104
23
109
75
78
111
55
213
214
59
116
158
161
177
20
209
145
10
80
140
9
58
155
151
102
152
142
178
65
201
12
228
21
222
189
160
212
119
133
218
42
36
146
182
83
143
173
197
7
132
203
90
237
67
112
95
229
157
223
70
167
85
135
166
176
156
51
16
150
89
236
186
4
149
190
147
244
219
188
74
73
47
210
124
226
33
200
48
181
32
49
64
217
69
11
105
110
26
192
66
243
25
22
18
179
205
103
30
184
235
241
180
19
31
63
194
34
99
122
15
8
234
35
38
170
92
162
220
175
183
165
54
27
28
195
62
72
126
128
40
242
79
153
131
88
24
211
125
50
2
139
97
101
215
129
144
171
164
94
221
191
240
118
159
207
68
41
29
134
239
231
37
130
115
216
204
174
44
238
117
107
98
137
45
87
121
13
61
106
100
154
81
53
196
169
148
77
163
46
208
232
17
227
202
187
91
127
82
193
225
138
136
172
230
39
233
43
224
120
114
60
56
93
168
52
113
108
84

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
15 0.71
16 -0.14
17 -0.3
2 -0.57
43 0.15
44 0.15
45 0.15
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 14 hydrophobe
1 17 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00084A2F00000001

> <PUBCHEM_MMFF94_ENERGY>
10.4085

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
125118 31 18260265214719577373
13533116 47 18202000997708210767
13836976 161 17917994949657796758
13955234 65 17749660784328084299
14170010 4 18342175545333256282
14251732 16 18187648050898586435
14461889 52 18041844034041892283
15183329 4 16559034879201066417
155225 6 17607255534275945260
16079462 125 17313093156254033821
17844677 252 18338521820595854525
18222031 100 14476960099536938939
19427546 62 18408323314920186682
20157964 124 18410293609702205511
20281389 69 17749667395158022861
20645477 70 18201440229466833398
220451 1 17489867146974020319
23081809 10 17632577124776884723
23522609 53 17631755811013409057
23532345 1 18409169934963124706
270888 7 18118123812929093444
2916195 48 17748823034378009345
29717793 49 18059575741924812231
3004659 81 18059574637701797486
34797466 226 18410012122626622159
5312510 48 18338517563983434953
6025842 7 18343867706101784638
6327066 14 18120377811908361724
90127 26 18187936027991494721

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
19.17
2.65
1.04
44.43
0.96
-0.06
8.21
3.71
-7.63
0.93
-0.69
-0.14
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
623.619

> <PUBCHEM_SHAPE_VOLUME>
213.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
