NMPC 510-9,12,13-Trihydroxy-10,15-octadecadienoic acid (5312876)
  -OEChem-12012303193D

 55 54  0     1  0  0  0  0  0999 V2000
    4.6038    2.7319    0.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184   -2.1074    2.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -3.6986    0.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303   -1.5806    0.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1709    0.4814    0.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481    2.5964    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340    2.2855   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648    2.0426   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677    2.8079   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095    2.3493    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    2.1967    0.1136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6365    1.7977    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    0.6972    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -1.6218    1.0355 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6645   -2.3170    1.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7490    0.2741    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -0.1142    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401   -1.6927    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060   -1.6088   -0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1743   -0.2243    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -2.2079   -1.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -2.1381   -3.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   -0.9496   -3.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    2.1573    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025    3.6810    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912    2.7517   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437    1.2111   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    0.9587   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944    2.4567   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    3.8994   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002    2.6339   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744    3.4381    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660    1.9633    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481    2.5089    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082    2.2303   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187    2.1616    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    0.2644   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337   -1.9670    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -2.3066    2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314   -0.1034   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -0.1581    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    0.3369    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -0.6812    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -2.2719    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320    3.6986    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -1.0504   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428   -3.0769    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092   -4.1183    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022   -2.7695   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -2.0656   -3.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960   -3.0692   -3.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1540   -1.9098    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -0.0036   -3.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   -0.9277   -4.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361   -1.0058   -3.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 45  1  0  0  0  0
  2 14  1  0  0  0  0
  2 47  1  0  0  0  0
  3 15  1  0  0  0  0
  3 48  1  0  0  0  0
  4 20  1  0  0  0  0
  4 52  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312876

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
75
16
28
69
36
22
35
86
54
46
76
70
55
77
31
42
65
53
15
81
56
2
72
83
68
14
37
78
63
9
32
62
84
52
89
18
39
27
23
19
66
85
60
61
13
59
88
44
73
50
17
43
79
67
45
49
41
74
87
38
25
57
47
90
33
20
91
12
6
24
51
3
48
80
7
64
5
26
58
11
21
30
34
29
4
10
82
40
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.68
11 0.42
13 -0.29
14 0.42
15 0.28
16 0.06
17 -0.29
18 0.14
19 -0.29
2 -0.68
20 0.66
21 -0.29
22 0.14
3 -0.68
37 0.15
4 -0.65
42 0.15
45 0.4
46 0.15
47 0.4
48 0.4
49 0.15
5 -0.57
52 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 23 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 20 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0051116C00000001

> <PUBCHEM_MMFF94_ENERGY>
16.4084

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.81

> <PUBCHEM_SHAPE_FINGERPRINT>
10816530 23 16772111573504162064
11118852 30 18130795542498925965
11578080 2 17314225571215055285
13083527 12 18335421210437519465
13947920 75 17488172880305571100
15119646 104 18411420618876610409
20600515 1 17547293307125074217
23419403 2 17458890553374310974
23558518 356 17405703061413493621
23559900 14 17627531341094197205
445580 8 18131630097593978245
5312544 6 18261680383982023937
563151 248 18202560709841931460
581034 39 17203600493846325959
59554788 248 18129369411166319389
6287921 2 17488186980946590751
6438718 38 17770233961317519988
6823239 73 17770240279124605381

> <PUBCHEM_SHAPE_MULTIPOLES>
443.98
9.29
4.41
2.55
12.47
0
3.05
2.31
-5.87
-3.07
0.43
0.04
-2.53
-2.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
836.659

> <PUBCHEM_SHAPE_VOLUME>
273.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
