NMPC 522-9,17-Octadecadienal (6431297)
  -OEChem-12012303273D

 51 50  0     0  0  0  0  0  0999 V2000
   -1.4322   -1.4012   -2.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167   -1.4318    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -2.8859    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -1.2932    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -3.0880    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    2.1410   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    3.4060   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    2.4500    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4012    0.1494    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -2.3730    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720    3.1629   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075    1.2236    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    1.0932   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    2.1846    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -2.8423   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269    1.5206    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7924    0.2966    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726   -2.0789   -1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4202   -0.2340    1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -1.0579    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -0.8178    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851   -3.2620   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914   -3.5030    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397   -1.6587   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5052   -1.9284    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046   -2.7556    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -4.1637    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367    1.7228   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    1.3790    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    4.1700   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    3.8171    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932    2.8589    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004    3.2285   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640    0.4699    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549    0.1776    0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069   -1.2898    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459   -2.5438    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940    4.1280   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    2.8636   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733    0.4288    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420    0.8437   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851    0.8592   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612    2.4042    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396   -2.6814   -1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -3.9077   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8873    1.9150    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3768    2.3001   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223   -0.1716   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033   -2.1761   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0381   -1.1176    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298    0.1980    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 15  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  2  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  2  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6431297

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
11 0.14
13 -0.29
14 -0.29
15 0.06
16 0.14
17 -0.29
18 0.45
19 -0.3
42 0.15
43 0.15
48 0.15
49 0.06
50 0.15
51 0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0062224100000001

> <PUBCHEM_MMFF94_ENERGY>
2.027

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10816530 23 16772951570270140920
12539773 59 17051645989136935530
14251705 54 17903354810478322712
19930381 70 18189618250284684961
20397935 3 14525379941682217606
23227448 37 18410578417858991875
23558518 356 17620193569124767757
338550 245 18190184657571046284
6287921 2 17558280825758460519
6438718 38 18059569252171030646

> <PUBCHEM_SHAPE_MULTIPOLES>
385.14
8.81
5.06
1.54
6.3
0.18
1.07
1.93
-3.85
-2.14
0.45
1.23
-1.33
-1.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
705.033

> <PUBCHEM_SHAPE_VOLUME>
242.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
