NMPC 530-9-Octadecenal (9-octadecenyl aldehyde) (5283381)
  -OEChem-12012303313D

 53 52  0     0  0  0  0  0  0999 V2000
   -6.2605    0.7621    0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849   -2.0323   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857   -1.0958   -1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -2.2564   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414    2.0770    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795   -0.7653   -1.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    1.9151    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    2.7383    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747    1.3295   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678   -3.1291    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -0.0182   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136    2.8832    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    1.2133   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -3.3744    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    1.2753   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    1.5579    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2689    0.6824   -1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -4.2536    2.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7339    0.4908   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901   -2.9971   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -1.6182    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091   -0.1659   -1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821   -1.5638   -2.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704   -1.2870   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166   -2.7197   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    1.0876    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    2.6840   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -0.1538   -2.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   -1.6906   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540    2.8932    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389    1.2708    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    2.1498    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994    3.7327    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845    0.3359   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    1.9519   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -4.0928    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098   -2.6517    1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137   -0.6902    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779    0.2101   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    3.3448    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492    3.5682    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374    0.5582    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729    2.1978    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -3.8549   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7661   -2.4170    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028    2.0487   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968    0.8013    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949    1.3729   -2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721   -0.2888   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -3.7855    2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -4.4166    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036   -5.2306    1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3364    0.0805   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  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  6  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  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 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  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 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  2  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283381

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 0.14
12 0.14
15 -0.29
16 -0.29
17 0.06
19 0.45
46 0.15
47 0.15
53 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 18 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>
00509E3500000001

> <PUBCHEM_MMFF94_ENERGY>
-1.0758

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18335143128785490507
108634 29 18341906173236801958
11014199 57 17042322740793836115
13402501 40 18340769337741498772
13617811 41 18040432192840965029
14931854 50 18269845224671011356
15110567 62 18340204098855455789
20645477 70 18272360992916933680
21304304 249 18338503150710564474
437795 51 18411428310951930371
508706 21 18189899901825052947
5283268 108 17687196695609432530

> <PUBCHEM_SHAPE_MULTIPOLES>
385.14
10.48
5.02
1.71
12.66
5
0.04
-4.79
-5.01
0.33
3.72
-0.39
0.71
3.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
699.694

> <PUBCHEM_SHAPE_VOLUME>
244.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
