NMPC 350-3-ethoxy-3,7-dimethyl-1,6-octadiene (175211)
  -OEChem-10152314423D

 35 34  0     1  0  0  0  0  0999 V2000
    1.8946    0.8843    0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -0.3309    0.4844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2106    0.0037    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609    0.6821   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -0.7154    1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -1.3341   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673    1.0292    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    0.6668   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    0.2682   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438   -2.6602   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699    1.9427   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531    0.6740    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3805   -1.1104   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -0.9099    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453    0.6842    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530    0.0635   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    1.6154   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    0.1592    2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -1.4241    2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -1.2138    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753   -0.9400   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817    2.0110    0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376    0.3525    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -0.0694   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   -3.2769   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261   -3.1545    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276    1.8101   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.3234   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873    2.7197    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350   -0.0108    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5347    0.6598   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8650    1.6849    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8923   -1.1311   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630   -1.4767   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730   -1.8336   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  2  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
175211

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
12
91
32
103
63
26
80
45
99
60
98
42
2
84
30
74
81
14
104
49
88
38
92
5
47
95
19
82
11
94
37
72
75
41
44
13
64
78
6
69
39
59
35
102
20
66
15
23
50
86
21
28
57
67
55
68
18
71
4
25
36
83
34
46
100
43
51
93
33
17
62
70
22
76
101
10
16
29
53
40
85
52
8
61
89
9
79
90
54
65
73
96
24
1
58
27
7
31
56
77
3
97
87
48

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 -0.3
12 0.14
13 0.14
2 0.42
21 0.15
22 0.15
25 0.15
26 0.15
4 0.14
6 -0.29
7 -0.29
8 0.28
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 10 hydrophobe
3 9 12 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0002AC6B0000000C

> <PUBCHEM_MMFF94_ENERGY>
28.8073

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18272091599529583195
12616999 72 18343584036148469315
12932764 1 17459472143818047469
13380535 76 18334859445784146186
13760787 19 18060702793035481325
14252887 29 18187660076342778561
14415576 193 18408889524922207572
170605 34 18259705601243042688
18186145 218 17458911423063338077
18511873 20 10663829588963591165
19786989 88 18334849502781660863
20231682 184 17968100858402555500
20279233 1 16588029004798902273
20281475 54 18201431459628326887
20388580 30 17416139273955325774
20645477 70 18339638920125484783
20671657 53 17910970036671130686
20708731 107 18200032833245164814
21499 59 18336829796359185172
21524375 3 18188209922414549452
2255824 54 18267869384595374630
23402539 116 18187076278217273164
23402655 69 18411138017674449757
23557571 272 15140956232370604261
3060560 45 18341614832477424428
3248919 1 18269540672808482217
366044 4 18338238271229126228
449060 50 18408609158516434117
449060 62 18186521033530392660
4990 188 17275111655984454380
58051976 378 18342736308198517925
581208 293 18343011164994816951
7364860 26 18339925909528811070
8030462 33 17417524722867016161
81539 233 18186802495748334470

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
7.82
1.99
1.09
6.65
0.93
0.38
-3.13
-0.82
-1.83
-0.63
-0.61
0.22
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
489.665

> <PUBCHEM_SHAPE_VOLUME>
164.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
