NMPC 980-dodec-1-ene (8183)
  -OEChem-12012313193D

 36 35  0     0  0  0  0  0  0999 V2000
    0.6162   -0.5245   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721    0.3221    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    0.2754    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397   -0.4667   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087   -0.5627    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921    0.3935    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115    0.2000    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889   -0.3408   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002   -0.5686    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383    0.5015   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7398    0.2458    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6350    0.5250   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -1.4119    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855   -0.8780   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    0.6612    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    1.2186   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350    0.6134    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829    1.1722   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053   -1.3530    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896   -0.8208   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -1.4574    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -0.9116   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118    1.2900   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428    0.7392    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249    0.5133    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014    1.1233   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685   -1.2457    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516   -0.6693   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505   -1.4588    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615   -0.9289   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118    1.3983   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0291    0.8152    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8321   -0.0727   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166    0.6177    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5151    1.1158   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5082    0.1737   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8183

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
104
98
24
263
49
125
89
55
56
11
86
141
51
199
26
102
80
224
242
36
110
2
44
97
117
99
252
138
259
57
19
228
163
62
35
22
17
34
18
266
167
77
12
40
85
126
270
226
65
38
153
10
204
193
247
155
239
159
7
264
140
15
143
103
123
246
42
96
253
91
192
13
256
208
118
9
74
29
83
146
179
6
78
94
268
122
241
32
185
106
222
147
48
58
3
127
229
52
267
168
213
219
144
269
136
53
186
79
235
60
165
198
180
84
113
23
214
5
202
30
234
43
152
158
20
195
211
132
41
16
231
115
250
210
170
119
93
133
4
248
75
220
230
134
47
90
61
254
196
14
101
27
68
184
200
21
121
28
150
218
82
8
215
95
129
187
37
221
236
124
149
190
233
240
205
72
39
232
238
139
151
148
271
81
64
272
182
116
173
207
255
73
245
50
92
183
178
166
191
69
176
251
201
33
70
265
108
181
223
154
209
258
71
31
109
114
216
25
137
175
249
188
164
88
120
194
142
227
54
111
260
217
67
172
76
206
63
237
66
107
59
105
261
87
145
156
174
46
197
45
189
135
203
225
257
160
112
161
100
128
262
130
131
212
244
177
171
243
169
162
157

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
11 -0.29
12 -0.3
34 0.15
35 0.15
36 0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 12 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>
00001FF700000001

> <PUBCHEM_MMFF94_ENERGY>
-2.6009

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18201720661135060991
12091667 2 17894914040575051947
12714333 28 18259985972170389754
12815109 37 18410857663446384642
13533116 47 18341327787181767170
14123238 8 16415764119522140883
1420 363 9439404639910459265
14251718 22 14189576329857804807
14251764 46 18411136935110166698
14729087 3 17676481731737920445
15048467 5 17676205766971868813
15242439 84 18343581858795190307
15716309 27 9727631709238078901
17834072 8 18273213106016989989
17834076 25 18410012139009912650
20281389 69 17167858656113195292
20621476 8 16009023956307265638
20645477 70 17845379860369774574
20767249 213 18410575097547987300
21130983 4 15791736308458322254
220451 1 14923943465964144104
23035841 295 7925912573461751632
23402539 116 18335417989338427239
23521765 1 18341895194640646154
33532 11 12031800141306424028
33684 2 18342175561563358171
42788 4 18343584044738287001
4463277 17 18186802486942401284
57583515 80 18408042909742994123
8209 1 18202002131626919764

> <PUBCHEM_SHAPE_MULTIPOLES>
246.95
19.38
0.8
0.69
2.33
0.02
0.03
-3.07
2.68
-0.02
0.01
-0.29
-0.03
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.978

> <PUBCHEM_SHAPE_VOLUME>
161.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
