NMPC 039-(E)-4-dodecene (5364443)
  -OEChem-10062318583D

 36 35  0     0  0  0  0  0  0999 V2000
    1.7718   -0.7083   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    0.3300    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -0.3358    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -0.0301   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680   -1.3564   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981    0.9694    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304   -0.9736    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6949    0.5292   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302   -0.3097    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679   -0.6930   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242    1.0869   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1922    1.4914    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615   -1.6931    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382   -0.7856   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    1.3065   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    0.4405    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -0.2753    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101    0.6605   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917   -1.0260    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613   -0.1002   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142   -2.3447    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687   -1.4483   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599    1.0690    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    1.9577   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613   -0.9300    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462   -0.4414    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4370    1.2582    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751    0.4453   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1554   -1.0463   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4657   -0.3462    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -0.7446   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817    1.8225   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    1.1177   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2019    1.5086    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9650    0.7947   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4554    2.4917   -0.1992 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 10  2  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  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
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 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>
5364443

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.29
25 0.15
31 0.15
5 0.14
7 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 hydrophobe
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051DADB00000002

> <PUBCHEM_MMFF94_ENERGY>
-4.9599

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18335141985875582493
10354089 29 17312824865977679988
117890 112 18410292523581979232
12091667 2 18410575127702818963
12670543 26 17775290439173355974
12714333 28 17918555725998387530
13288520 33 9799690403162070595
14123238 8 9079124358350537426
1420 363 10809341135674562976
14251764 18 18114177544988878555
14252887 29 13623522425041287714
14350574 20 9871747992409334450
14729087 3 18342171181208679232
15048467 5 18409448085286988452
15242439 84 17632858654986874418
15501527 16 18408323281023983241
15501527 24 13183021834747171830
15716309 27 11530483337084254992
15778101 99 18411703180020954843
17834072 8 17561362889557161929
17834076 25 18410292523064930118
20281389 69 18186516592286197852
20526848 3 18410578353750928345
20605781 2 18411418397529016639
20621476 21 13038319546745141861
20621476 66 18408045117071704836
20621476 8 18334858286701879134
20645477 56 18410572890520509039
20645477 70 17417541219710352310
20724930 69 18333731320978664651
20767249 213 18335420166870898369
220451 1 16588021334214152114
23218964 4 18412262844313871146
23402539 116 18272083928818044230
23402655 69 17988923357879898143
270888 7 18266176120547986381
28498 318 18272092665889514590
2916195 48 18410008870756110913
293599 30 18410011035293131307
300161 21 17917425445726361758
351380 3 9727631696284800157
42788 4 18410855490673097698
49783359 22 8070029969345846561
57483677 66 10231764374747787708
7062679 6 18334018280470636309

> <PUBCHEM_SHAPE_MULTIPOLES>
246.95
17.06
1.34
0.69
6.57
0.13
0
9.67
-0.63
-1.37
0.01
-0.06
-0.01
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.948

> <PUBCHEM_SHAPE_VOLUME>
159.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
