NMPC 1580-Undecanoic acid- ethyl ester (Ethyl undecanoate) (12327)
  -OEChem-12162311433D

 41 40  0     0  0  0  0  0  0999 V2000
   -5.3002    0.4668    0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921   -1.5581   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519    0.5405   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -0.3350   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835   -0.3127    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113    0.4673   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    0.5150    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0038   -0.3539   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765   -0.3401    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    0.5027   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459    0.5067    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199   -0.3557    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970   -0.3347   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5572   -0.2154   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6738    0.8066   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    1.1427   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832    1.2374    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.9535    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779   -1.0241   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233   -0.9349    0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535   -0.9984   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7084    1.0822   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    1.1675    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    1.1685    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234    1.1698   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -1.0295   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9959   -0.9874    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607   -1.0208   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836   -0.9717    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200    1.0910   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392    1.2114    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947    1.1401    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    1.1465   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5134   -0.9282    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5954   -1.0595   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4143    0.2750    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6483   -0.8761    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6137   -0.8117   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6198    1.4229    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5858    1.4863   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6516    0.3183   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  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 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 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>
12327

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
31
47
7
27
46
12
51
21
3
35
20
15
9
30
49
41
8
28
5
38
33
26
32
39
44
4
48
24
45
17
43
50
10
2
23
36
22
6
18
19
11
34
29
42
25
40
16
14
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.06
13 0.66
14 0.28
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 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>
0000302700000001

> <PUBCHEM_MMFF94_ENERGY>
0.4919

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18413388740020620599
11315181 36 17703793639352877155
12091667 2 17385442124920304529
13533116 47 16878212092569716024
13885169 127 18271808986486889361
13964095 4 18408885127176142765
14123256 10 17530964679057735536
14251764 18 18113614577660207898
14251764 46 18410856555344822273
15716309 27 18343300375413174286
17834076 25 15936410043676700216
18006028 8 17203609285100918504
20621476 8 18040996224392303902
21150785 3 10879991363218438108
220451 1 15936403468298009536
22224240 67 14692567719910281388
23035841 295 18260829306221104587
23402539 116 18411133662624733751
23521765 1 18341895190693877440
28498 318 18341613690232245334
33684 2 18410855455833194504
42788 4 18410575093353350721
4325135 7 18335139787084396748
57583515 80 18409450297369076443
59567204 34 18201440213184133737
59682541 35 8502364538267245796
8209 1 18411700985113305460

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
25.83
0.92
0.61
12.07
0.12
0
-1.09
0.31
-0.62
0.01
0.06
-0.01
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
537.555

> <PUBCHEM_SHAPE_VOLUME>
190.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
