NMPC 1582-Undecanoic acid, 2,8-dimethyl-; methyl ester (560441)
  -OEChem-12162311443D

 44 43  0     1  0  0  0  0  0999 V2000
   -3.8575    1.1605    0.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8561    1.3960   -1.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -0.8144   -0.1671 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5634   -1.3474    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   -0.8298   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -1.3742    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443    0.6555    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -0.8339   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883   -1.3559    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -1.7305    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7556   -0.8145   -0.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3923    1.2688   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164   -1.4007    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438    2.7362   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8258    0.7022   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328    2.5819    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -0.8767   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533   -2.4433    0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -1.0984    1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -1.1262   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.2647   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -1.0934    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -2.4699    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255    0.7292    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785    1.2618   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.1286   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    0.2616   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947   -2.4522    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871   -1.0844    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749   -1.6697    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264   -2.7749    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9814   -1.4694   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391   -1.1086   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2924    0.7375   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326    1.1775   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701   -1.1842    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9159   -0.9843   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0422   -2.4881    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    3.3189   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    2.8578    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4416    3.1548   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526    3.0555    0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8507    2.9621    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525    2.8123    2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  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 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
560441

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
59
127
16
123
31
6
115
82
30
125
54
76
7
70
134
3
17
26
14
21
8
92
27
61
36
75
79
58
100
122
24
109
53
99
140
34
83
33
41
69
19
35
44
137
43
114
9
57
91
48
77
93
81
32
111
80
106
133
88
20
12
110
68
98
29
55
11
141
40
107
63
113
132
135
39
95
18
73
67
50
89
74
101
87
85
2
13
72
45
136
78
103
56
5
104
46
62
71
124
52
28
66
64
108
10
49
15
105
119
112
90
38
86
4
94
42
139
37
117
84
129
138
23
22
126
47
65
96
121
97
131
51
128
120
130
102
118
25
116

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.06
15 0.66
16 0.28
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00088D3900000001

> <PUBCHEM_MMFF94_ENERGY>
13.4058

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18260260820529527623
10595046 47 18340766030817680166
12107183 9 17906451026432057458
12596602 18 18040432213518884795
13073987 5 18409450293090128370
14123255 352 18408037403273173911
14251732 16 18335703909443122619
15196674 1 18410292501827561420
15239154 128 18410575071994487354
17834072 33 18412542137030860438
17844677 252 18411707573313939438
17959699 21 18413671314266307696
20645477 70 18060145306349916038
21623110 236 18408606976362246693
23402655 69 18272369785173209894
23559900 14 18199468762527481558
245318 6 17462299233216815084
268830 7 18334568019415683298
2916195 48 18187359969507767782
4214541 1 18409165489514016415
441001 317 18411702105598616394
5104073 3 18187365424253540466
543368 44 18272088356760774489
54446538 1 18412260627678379194
633830 44 18411415081909898550
90127 26 18337122202159825258

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
15.11
2.69
0.89
7.77
1.89
-0.05
6.16
-0.04
0.91
0.44
-0.71
0.3
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
583.916

> <PUBCHEM_SHAPE_VOLUME>
202.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
