NMPC 367-3-Methylbutyl 3,4,5-trihydroxybenzoate (75596)
  -OEChem-10152314473D

 33 33  0     0  0  0  0  0  0999 V2000
    1.3605   -0.0603    0.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764    1.9853   -0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932   -2.6744   -0.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926    1.8583    0.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056   -0.8383    0.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   -0.6757    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -0.9117    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    0.2635   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -0.3847   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.4679    1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    0.4359   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833    0.8938   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    1.3731    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -0.9136   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087   -1.3446   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.9421    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196   -0.4168    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   -1.5960    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -1.1400    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059   -1.8077   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    1.1647    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533    0.4627   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981   -0.3909   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650    0.5963   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223   -1.1483   -1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555    1.4389    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6258    0.5301    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1891    0.3042    2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675    2.4324    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -1.6441   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725   -3.1649   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0382    1.3859    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8250   -1.8071    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75596

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
11 0.09
12 0.63
13 -0.15
14 -0.15
15 0.08
16 0.08
17 0.08
2 -0.57
29 0.15
3 -0.53
30 0.15
31 0.45
32 0.45
33 0.45
4 -0.53
5 -0.53
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
3 6 9 10 hydrophobe
6 11 13 14 15 16 17 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>
0001274C00000001

> <PUBCHEM_MMFF94_ENERGY>
37.643

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.455

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410857680906614782
10912923 1 17822012012827127336
11045977 3 18060695096364669624
11046707 91 18335136501049351668
11128504 68 17530975687597018278
12236239 1 17822015294171533646
124424 183 17418371385248379529
12507560 40 18059569226316993040
12616971 3 17313101939361881542
13167823 11 18333450937255956562
13288520 33 18410577288329461527
13675066 3 17917990590354992508
13760787 5 16877944932397066806
14341114 176 18130791166032792248
15042514 8 18268433615314291335
15196674 1 18338516335585416666
15375358 24 18060700559373101014
17804303 29 18341896289862854233
17834072 33 18333735749511933628
17844677 252 18202007620880350800
1813 80 17385448687498575134
19141452 34 18410292492994903903
200 152 14562530665499179756
20281475 54 18261387828659303590
21267235 1 18336557083047316259
22485316 2 18335698321869498850
2297311 6 18201168684749436028
23175994 123 17060623304114427272
23366157 5 17825670216630402244
23402539 116 18273207608928356413
23557571 272 18342185419151729892
23559900 14 18342448296282024520
23622692 118 18127403673586570863
23622692 88 18335144176636198045
2838139 119 14260797109990600403
335352 9 18409730677946700463
34797466 226 17774733064473009596
351380 3 17749106669602009258
4214541 1 18412262826648802784
5104073 3 18337676411548870672
559249 180 18260824856614010315
573450 72 18335414664864831098
5924683 9 17917137420539650087
77779 3 18341893004835046768
90127 26 17060622179418609848

> <PUBCHEM_SHAPE_MULTIPOLES>
320.51
12.02
1.82
0.86
12.56
0.3
-0.01
1.58
-1.91
-2.1
0.12
1
-0.1
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.961

> <PUBCHEM_SHAPE_VOLUME>
185.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
