NMPC 1341-Octadecadienoic acid (5312457)
  -OEChem-12162306513D

 52 51  0     0  0  0  0  0  0999 V2000
   10.1805   -1.1098    1.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5138   -1.0935   -1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504    0.5307    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063   -0.1246   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4134   -0.4171   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025    0.7865    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7882    0.1951    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350    0.2142   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9518   -0.7260   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719    1.1002    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2996   -0.0717    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    0.5016   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4617   -1.0034   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036    1.3969   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8041   -0.3460    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023    0.8442   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    0.5285    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9842   -0.0096   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0153   -0.3213    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2948   -0.8747    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742    0.8147    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630    1.4507   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928   -1.0420    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -0.4250   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3669   -0.7137   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3009   -1.3342    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    1.7289   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842    1.0450    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8824    1.1359   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8527    0.4498    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -0.7519    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413    0.0023   -1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8622   -1.6689    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8979   -0.9700   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339    2.0785   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063    1.2767    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3944    0.8612   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3441    0.1924    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673    0.3315   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -0.4810    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4130   -1.2854   -1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3843   -1.9267    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546    2.3867   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492    1.5478    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6205   -1.0302   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9268    0.5632   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8985   -0.0785    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772    0.7080   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603    0.6713    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0608   -0.1591   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9427   -0.1735    1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0244   -1.4776    0.7167 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  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 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  2  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  2  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312457

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
14 0.14
16 -0.29
17 -0.15
18 -0.15
19 -0.14
2 -0.57
20 0.71
48 0.15
49 0.15
50 0.15
51 0.15
52 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 15 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>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00510FC900000001

> <PUBCHEM_MMFF94_ENERGY>
6.8793

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 13902190391642569689
10883706 142 14476964480150223500
11211813 74 13623821557536154518
11315181 36 11025796488530526357
11408170 108 18131357366970878510
11463208 3 18188214329853498763
11638347 137 16845576392765887438
12498461 61 17489303145213015855
14202775 3 18409735080009636555
14251764 46 18410575088973870473
14344974 52 11963400660770558701
14428016 248 7997973488037004783
15247644 1 18411139134187261135
15690457 1 18342174471295727766
15773216 30 14707472652044367104
1754911 235 12973606650855223227
20812841 46 17203604922363842048
21095086 128 18040433295592010992
21102433 48 18343297067793426279
21150785 3 14201399383324570388
21362267 2 10159406570970844899
21362267 20 18340767152253492255
21362267 313 11887413360150049151
21792961 116 18408601462536536709
232437 2 18335139804517544723
23581129 1 18409449193351556069
246663 6 18186803574107008816
33684 2 18342176674671979341
57828716 8 17988917895694744303
58716252 7 16630255711633592430
59520757 100 16515979167435462970
59521099 67 17676492778821808812
59521120 56 17417237861733214231
59521270 166 17967809428714844479
59682541 35 13830130602723301238
8209 1 11746930997985957229
9663363 56 15195568997251584529

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
47.56
1.11
0.75
27.01
0.03
0.01
-21.53
-1.96
-1.29
0.01
-0.97
-0.08
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
738.489

> <PUBCHEM_SHAPE_VOLUME>
251.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
