NMPC 986-Dodecanoic acid, ethyl ester (7800)
  -OEChem-12012313203D

 44 43  0     0  0  0  0  0  0999 V2000
   -5.8873   -0.5033   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581    1.5608   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    0.4224    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -0.4583    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858   -0.3742    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    0.3868    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749    0.4499   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999   -0.4894    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6417   -0.4071   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728    0.3611   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9312    0.4184   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442   -0.4851    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1959   -0.4256   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120    0.3389    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1672    0.1333   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2460   -0.9286   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641    1.0843    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580    1.0693   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -1.1548   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105   -1.0618    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0626   -1.0745   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -0.9892    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644    0.9729   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289    1.0995    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300    1.0886   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297    1.1193    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -1.1893   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016   -1.0890    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6106   -1.0350   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6569   -1.0872    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    1.0772    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772    0.9557   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9562    1.0556    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9298    1.0881   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603   -1.1785   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518   -1.0647    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2246   -1.0505   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2503   -1.0801    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0821    0.2165   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2253    0.7332   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3011    0.7844    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1147   -1.5988   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1892   -1.5487    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2398   -0.4758   -0.1475 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 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
 13 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 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>
7800

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 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>
00001E7800000001

> <PUBCHEM_MMFF94_ENERGY>
0.3066

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 16732707155976857705
11638347 137 15698005115966207182
12091667 2 18412545414158998235
13533116 47 16443614724138745200
14123256 10 18409449184851305270
14202775 3 18411142437291522326
14251764 18 18113615677150814674
14251764 46 17748827414643232019
16120349 18 17822575005957471756
17834076 25 18410011035203304576
18006028 8 16988843878471951296
20621476 8 17821726126908506230
21095086 128 18411980264945308374
21150785 3 18410856568229737163
21315763 28 18410292514855160948
22224240 67 16008749126108984666
232437 2 18411982464279813198
23521765 1 18342176670002446186
246663 6 17704075100748424735
33684 2 18408040710925570690
42788 4 18410855460297083816
4325135 7 18259984876932734439
59567204 34 18200877263188507897
67123 10 18410575101842948102
8209 1 18410573989446418438

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
29.74
0.92
0.61
14.72
0.12
0
-3.28
-1.47
-0.75
-0.01
0.07
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.985

> <PUBCHEM_SHAPE_VOLUME>
203.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
