NMPC 549-Acetic acid, dodecyl ester (8205)
  -OEChem-12012303503D

 44 43  0     0  0  0  0  0  0999 V2000
    5.8033   -0.5132   -0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2199    1.3113    0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -0.4668    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801    0.3646    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212    0.3852    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -0.4279    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -0.4465    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5395    0.4541    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377    0.4047    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8468   -0.3450    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918   -0.4753   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0965    0.5313   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740    0.3480   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3656   -0.3051   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0244    0.1037   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1160   -0.9230   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853   -1.1175   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947   -1.1241    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508    1.0622    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916    0.9819   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    1.0275    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246    1.0509   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134   -1.1479   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3068   -1.0119    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -1.0986   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   -1.1029    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5432    1.1401    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4929    1.0750   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    1.0403    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    1.0696   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8325   -1.0432   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8986   -0.9543    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951   -1.1633    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818   -1.1103   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0816    1.0993   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1027    1.2579    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    1.0034   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    0.9668    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4239   -0.8575    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2475    0.3391   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4031   -1.0253   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0434   -1.5573    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0873   -0.4202   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0436   -1.5235   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  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 12  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 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 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
 15 16  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>
8205

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
13
89
30
4
65
47
46
64
23
2
90
43
24
105
58
3
88
15
69
60
100
44
93
79
35
95
96
91
29
28
87
75
16
97
34
63
92
8
14
72
77
17
20
25
102
48
103
33
32
9
70
67
52
86
39
26
53
6
101
54
76
57
18
40
31
12
41
82
5
55
56
81
27
99
73
68
66
36
50
21
7
51
10
45
85
37
19
94
83
84
49
59
42
62
11
71
38
74
61
80
78
104
98

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.28
15 0.66
16 0.06
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 14 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000200D00000001

> <PUBCHEM_MMFF94_ENERGY>
1.5499

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18131073753780299619
14123256 10 18410855455838469251
14251764 18 17275108314515553363
14251764 46 18410856563940051110
155225 1 18337673118564734652
16120349 18 18335700585080478372
17834076 25 18410575084663078914
18006028 8 17632858624811515673
20621476 8 18040714757689133663
21150785 3 17418093217644230975
21315763 28 18413108351037990400
22224240 67 17313103063989478131
232437 2 18410856560041079991
23521765 1 18341894090844607075
28498 318 18408885114138299134
33684 2 18410855451649113979
4325135 7 18411699885475018933
67123 10 18410856572524691461
8209 1 18410575084663078919

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
31.42
0.89
0.61
11.15
0.06
0
-0.67
0.57
-0.76
0
0.08
-0.01
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.048

> <PUBCHEM_SHAPE_VOLUME>
203.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
