NMPC 491-7-Octadecadienoic acid (5282756)
  -OEChem-11112301023D

 54 53  0     0  0  0  0  0  0999 V2000
   -2.5386    3.4218   -2.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    3.9295    0.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -1.7418   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577   -2.3362   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -2.3559   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329   -1.6855   -1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741   -1.6976   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487   -2.2564   -1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047   -2.3407    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283   -2.0927   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032   -1.7328    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920    1.9675    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    1.9487    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763    1.3129    1.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443   -0.6543    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    2.6710    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   -0.1253    1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1480   -2.4103    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    2.7486   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877    3.4295   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408   -1.8803   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -0.6614   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274   -2.2260    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264   -3.4126   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -3.4289   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695   -2.2616    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -0.6031   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355   -1.8141   -2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -0.6265    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101   -1.7891   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -3.3216   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045   -1.7603   -2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -2.2430    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615   -3.4152    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691   -2.7074    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2576   -2.4704   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0607   -0.6678    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4276   -1.7937   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005    3.0051    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    1.4607    2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    2.4170   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    0.9153    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    1.8974    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    1.3626    2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8741    0.0070   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213    2.1691    1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    3.6899    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408   -0.7887    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8766   -2.3397    2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2462   -3.4691    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1239   -1.9338    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852    3.3060   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    1.7366   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125    3.8636   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 54  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 15  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 18  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 17  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  2  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282756

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.14
14 0.14
15 -0.29
17 -0.29
19 0.06
2 -0.57
20 0.66
45 0.15
48 0.15
54 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
3 1 2 20 anion
3 12 14 17 hydrophobe
3 13 16 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00509BC400000003

> <PUBCHEM_MMFF94_ENERGY>
0.2429

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18122908625450297181
10688039 33 18334580156697849702
108634 29 17912359823853316102
12422481 6 18343311362097656641
13075007 39 18117569650293864563
13402501 40 18270110219604998893
13561361 72 18337107874169862417
13965767 371 17771043176311442738
15420108 30 17557701662314202526
18785283 64 17904212769093374099
19319366 153 14598892249464066798
20621476 7 18270677683389752058
508706 21 18265608789173574269
5283268 108 18409731802299911762
5312544 6 16609403836707111479

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
10.24
5.69
1.79
11.36
6.02
0.03
-9.23
-5.1
3.1
2.01
-0.59
0.54
4.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
733.57

> <PUBCHEM_SHAPE_VOLUME>
252.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
