NMPC 366-3-Methylbut-2-en-1-yl 3,4,5-trihydroxybenzoate (86075393)
  -OEChem-10152314473D

 31 31  0     0  0  0  0  0  0999 V2000
    1.3956    0.3675   -0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515    1.4559    0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -2.7961   -0.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987   -1.3085    0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239    2.4913   -0.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217    0.5970   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -0.7955   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865    1.3493    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096    0.9004   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517   -0.5022    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214    0.7094    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -1.4355   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -0.6831    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911   -0.2201   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    1.2775   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333   -1.6825   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723    0.2752    1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -1.4082   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    2.4350    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    1.5214   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    1.5368    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018   -0.8672   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6611   -1.3505   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364   -2.3866    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -2.2280   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686   -0.3760    2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879    0.6618    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    1.1273    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    2.3982    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807   -3.1481   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521   -2.2690    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86075393

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
10 -0.28
11 0.08
12 0.08
13 0.08
14 -0.29
15 0.63
16 0.14
17 0.14
18 0.15
19 0.15
2 -0.53
22 0.15
29 0.45
3 -0.53
30 0.45
31 0.45
4 -0.53
5 -0.57
6 0.09
7 -0.15
8 -0.15
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 3 donor
1 4 donor
1 5 acceptor
3 10 16 17 hydrophobe
6 6 7 8 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
14

> <PUBCHEM_CONFORMER_ID>
0521680100000001

> <PUBCHEM_MMFF94_ENERGY>
36.2573

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.455

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18333448763533142763
10465860 250 18060138734590523288
11045977 3 18060413617256430952
12555020 224 18409157823313826743
13167823 11 18260268555733946410
13551218 46 18410859832452998011
13675066 3 18202562882641501180
13690532 89 18408888464202162525
13862211 1 18340207513935237543
14251731 8 18260829263382247036
15042514 8 18336552711361452771
15196674 1 18410014346960687030
15375358 24 17988927747331037782
15537594 2 17894915075440897450
15880784 105 16773789308120601894
17804303 29 18412830200239320781
17859628 97 18261112941646038803
1813 80 17458063759812365516
18186145 218 13334740158645961396
19141452 34 18411982451030583254
20281475 54 18335423533877468868
21065198 57 18343580763673683168
21267235 1 18336275599348893155
22485316 2 18409729573670801460
22646028 1 18186239528752213332
22959321 94 18334007281686703280
2297311 6 18270973358319478524
23366157 5 17899135189741407612
23402539 116 18272082769382914477
23559900 14 18342175570928986612
26918003 58 18060135415007778992
3004659 81 18113622283559439844
335352 9 18410014308506799109
351380 3 17749388140331257874
4214541 1 18410857650809610524
5104073 3 18340214088801999313
5281201 14 11602820164911955226
559249 180 18261671480588613730
573450 72 18335135401664318072
5924683 9 17845643875871838791
67856867 119 18189055464310836156

> <PUBCHEM_SHAPE_MULTIPOLES>
320.51
11.51
2.15
0.77
11.31
0.48
-0.13
3.79
-2.06
-1.27
0.1
0.75
-0.06
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.21

> <PUBCHEM_SHAPE_VOLUME>
183.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
