NMPC 1352-Octadecatrienoic acid (6506665)
  -OEChem-12162307023D

 50 49  0     0  0  0  0  0  0999 V2000
   10.0264    1.4448    0.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4192    0.8498   -1.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2853    0.1355   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -0.6842    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6381   -0.1375    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -0.3839   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7463    0.7076   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548   -1.1553    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0926    0.4570    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -0.8360   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2419    1.2613   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -1.6872    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5770    1.0357    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550   -1.3536   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852   -0.8810    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -0.5697   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613   -0.0952    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8495    0.2164   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8719    0.6881    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1600    0.9871   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415   -0.1054   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488    1.2037   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929   -1.7538    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1258   -0.4560    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5742    0.0858    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8860   -1.2016    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583   -0.6227   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090    0.6913   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4909    1.7713   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8268    0.4699   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.9306    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -2.2306    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0082    0.7057    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3351   -0.6115    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -1.0182   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    0.2296   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3438    1.0003   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9991    2.3299   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -2.7499    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -1.5422    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5231    1.3239    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3594    1.6336   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8711   -0.0173    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705   -1.5249   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726   -0.7145    1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493   -0.7468   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841    0.0819    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    0.0494   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7859    0.8610    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9028    1.6590    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 50  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 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  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 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  2  0  0  0  0
 14 44  1  0  0  0  0
 15 16  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 18  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  2  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6506665

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
40
64
13
58
18
78
3
31
51
12
79
70
26
67
62
39
16
27
44
72
69
59
7
46
35
48
34
20
71
41
38
55
30
2
24
76
21
11
9
63
47
42
33
68
25
22
66
4
6
73
54
19
75
32
53
5
17
65
43
74
77
50
52
36
60
45
29
14
8
10
23
57
15
61
80
49
37
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
12 0.14
14 -0.29
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.57
20 0.71
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
50 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
3 1 2 20 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
006348A900000001

> <PUBCHEM_MMFF94_ENERGY>
8.3792

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 16805041817980380711
11408170 108 11891323227714890320
11463208 3 10665492017478235432
11638347 137 14418131798864614146
12498461 61 13045952322342866097
12539745 222 11242241944975179391
14026016 60 15482405149424930108
14251764 46 18040716965613475531
14251920 17 18412261741103329533
14344974 52 17489299832732218595
14428016 248 18131072619898630801
155225 1 18412825785287117233
15690457 1 8214144053641325224
15706992 2 18333457542456676463
1754911 235 17418089932084024373
1818759 1 9079117769612391912
20771845 65 10665234748019579846
20812841 46 18114177511542010354
21095086 128 11383833766153260091
21130991 4 11887689347235371740
21267235 1 9655576314097234715
21792961 116 8358259234240738859
232437 2 9223229650663442281
23524908 199 17704080569439350502
33684 2 9151173156337576175
57828716 8 13262684760460104193
59521099 67 12319446711049054578
59682541 35 17240484718957879129
59848396 5 12468653755291053665
636775 8 14620788333022361413
67123 10 18413388731546964383

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
45.62
1.39
0.8
23.28
0.1
-0.05
-31.68
1.74
-0.78
0.05
-0.68
-0.09
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.003

> <PUBCHEM_SHAPE_VOLUME>
248.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
