NMPC 516-9,12-Octadecadienal (5283383)
  -OEChem-12012303243D

 51 50  0     0  0  0  0  0  0999 V2000
    7.2508    2.1604   -0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -0.7208   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768   -1.8647    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628   -0.9343    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608   -1.6798   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729    0.2153   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437   -2.8486    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180    0.0209    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9972    2.4029   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901    2.4215    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069    1.1543    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438   -2.6585   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857    3.6662   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665   -2.5699    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -2.3800   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2022   -0.1191   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809   -1.1185    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765    3.6810    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6852    1.1717   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    0.2146    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416   -0.5974   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -2.8055   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   -1.9630    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4690   -1.0102    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495   -1.8816   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -0.7376    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -1.5987   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382    0.3044   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    1.1594    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -3.7851   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488   -2.9519    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8807   -0.0497    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2335   -0.8959   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229    2.4831   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5468    3.2882    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    2.3634    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323    1.5360   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8127    1.2496   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9347    1.1135    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384   -2.5911   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170    4.5614    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233    3.7347   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -2.6512    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738   -2.3943   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7743   -3.2300    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1038   -0.2112   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866   -1.0284    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    3.6507    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513    4.5911    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023    2.8196    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565    1.0815    0.1933 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  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  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 26  1  0  0  0  0
  5 27  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 12  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 19  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 16  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  2  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  2  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283383

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
11 0.14
12 -0.29
14 -0.29
15 0.28
16 -0.29
17 -0.29
19 0.45
40 0.15
43 0.15
46 0.15
47 0.15
51 0.06
7 0.14
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 18 hydrophobe
5 9 10 11 13 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00509E3700000002

> <PUBCHEM_MMFF94_ENERGY>
-0.1504

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18410855439270640288
10087517 78 18411134757577779935
10454371 7 18342745117714914860
10883706 163 18259700107800978476
11408170 253 18340501066123023408
13167372 99 18335136519068341674
13947920 24 18271526412103747921
14251764 75 17695353569176894001
14289585 56 14261353513981475530
14598715 104 18059561551700740818
14647877 51 18199179775178067489
14765038 42 17987531308036094457
155225 5 18340206276082797193
18336668 15 18114183068707146765
20058555 10 18410291415338122020
20621476 66 18410294722478998062
20765182 40 18339914939892050658
20765182 5 18408323268039030429
20771845 165 18202013096299632623
21734292 116 18267583499409320363
21795232 40 18114729444456191645
22956985 138 17033055490555726323
445580 37 18410020948742146150
5047190 69 18343012329210834888
59567204 34 18411982476943123592
6299153 45 18190174595101242170
636775 72 18267581485164968088
7062679 6 18408606963266179334

> <PUBCHEM_SHAPE_MULTIPOLES>
385.14
20.09
4.94
0.71
37.09
2.85
0
11.62
-0.96
-5.98
0.11
0.02
0.03
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
705.796

> <PUBCHEM_SHAPE_VOLUME>
242.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
