NMPC 509-9,11-octadecadienoic acid (5282796)
  -OEChem-12012303183D

 52 51  0     0  0  0  0  0  0999 V2000
   10.5523    0.1319    0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3577   -1.6295   -0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    0.0200   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    0.9191    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    0.6535    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609    0.3093   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762   -0.2647   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8198   -0.7615    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725    1.2341   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5105   -0.1354    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0119    0.1983    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2156    0.3906    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110   -1.0805    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3018   -0.3977   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    0.5902   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158   -0.4430    0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4362    0.6156   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477    0.3819    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -0.2348   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4003   -0.4973   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069   -0.8879    0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -0.3057   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674    1.2114    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    1.8449   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7971    1.5821   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978    0.9324    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -0.6321    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    0.0499   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700   -1.1968    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8648   -0.5443   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0410   -1.6558    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6879   -1.0951   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    1.5041    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944    2.1658   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6264    0.1684    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3144    0.7797   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7643    1.1105   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1747    0.4991    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2377    0.6421    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3304    1.3114   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4757   -1.9668    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2450   -1.4378   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5894   -1.2795    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1368   -0.7300   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046    0.2999   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356   -0.1468    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6449    0.9494    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3499    0.1694   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1898    1.4937   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602    0.6814    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757   -0.5346   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3399   -0.4281    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 52  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  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  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 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 15  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 20  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 18  2  0  0  0  0
 15 45  1  0  0  0  0
 16 19  2  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282796

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
12 0.06
13 0.14
15 -0.29
16 -0.29
18 -0.15
19 -0.15
2 -0.57
20 0.66
45 0.15
46 0.15
50 0.15
51 0.15
52 0.5
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
3 1 2 20 anion
3 10 13 16 hydrophobe
3 8 11 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00509BEC00000002

> <PUBCHEM_MMFF94_ENERGY>
2.6279

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.515

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 12751239207741175921
10883706 142 12751241402522354556
13885169 127 18336265661000434924
14251764 46 18410855464428410337
14251920 17 9727627307134224258
14344974 52 8718537307675358431
14428016 248 12107786298457798287
15510794 2 18272373040167498990
155225 1 9007052466825735326
15690457 1 18342738533608956862
18335252 98 9295297144796484705
21150785 3 13984661460866112562
21362267 313 13973142916212293870
21792934 111 18342734148484810464
22224240 67 16343705443389766686
232437 2 18342176669659710783
23581129 1 18409448089539582305
246663 6 18187367636562312058
28498 318 18260829298121630887
33684 2 18410573989451693193
5283156 175 17894915135733709748
57828716 8 17275379907363665519
59521270 166 18114177515825876021
59682541 35 12679461993220789407
67123 10 18410856568229730656
8209 1 17894912944667353393
9663363 56 18260264158093942080

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
46.23
1.04
0.73
5.93
0.09
0.01
7.16
-4.08
-0.52
-0.05
0.34
0.02
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
737.975

> <PUBCHEM_SHAPE_VOLUME>
251.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
