NMPC 987-Dodecanoic acid, methyl ester (8139)
  -OEChem-12012313213D

 41 40  0     0  0  0  0  0  0999 V2000
   -6.4238   -0.6992   -0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4380    1.3857   -0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    0.4047    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -0.5018    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442   -0.3640    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    0.3184    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    0.4888    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378   -0.5845    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1006   -0.3398   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    0.2403   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3725    0.5124   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -0.6336    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6546   -0.3041   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663    0.1646    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7166   -0.0879   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    1.0451    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883    1.0720   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398   -1.1769   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819   -1.1271    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   -0.9996    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -1.0442   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    0.9266   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    1.0104    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595    1.1476   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    1.1383    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -1.2635   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5288   -1.2057    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845   -0.9465   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -1.0398    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    0.8565   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430    0.9361    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824    1.1286    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3588    1.2024   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790   -1.2353    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813   -1.3067   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6983   -0.9066   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7209   -0.9779    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273    0.3562   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4671   -0.8822   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8075    0.5166   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8886    0.5233    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  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  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  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 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  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
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8139

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
26
4
62
20
61
74
40
15
13
36
34
79
2
56
28
43
78
12
55
52
7
16
73
37
49
9
25
82
51
60
6
5
69
18
21
35
31
22
32
14
3
71
63
47
68
30
8
46
76
42
72
19
33
38
57
53
58
10
27
48
64
67
81
41
59
11
29
44
24
70
50
54
39
45
77
23
75
80
65
66

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.06
14 0.66
15 0.28
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00001FCB00000001

> <PUBCHEM_MMFF94_ENERGY>
2.5839

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18113059346591328945
12091667 2 18413108368665940627
13533116 47 16878212088169240712
14123256 10 16343986905544910974
14251764 18 18186517696488126650
14251764 46 18335420167002773695
17834076 25 18410292514469714278
18006028 8 16630527332451481504
20281389 69 18187362134045028820
20621476 8 18040150704382745966
21150785 3 17418374696594168590
21315763 28 18410573998316239708
22224240 67 15430036578281568480
23402539 116 18202559596727756333
23521765 1 18342176669981373154
28498 318 18343865494515036166
33684 2 18410855460128174794
42788 4 18410855464428410345
4325135 7 18186519908042836815
57583515 80 18334579048791213072
59567204 34 18201440217442132321
8209 1 18410855464428403846

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
26.48
0.88
0.61
11.91
0.09
0
0.21
-1.18
-0.44
0
0.08
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
537.187

> <PUBCHEM_SHAPE_VOLUME>
190.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
