NMPC 592-Arbutin (440936)
  -OEChem-12012304133D

 35 36  0     1  0  0  0  0  0999 V2000
    0.7023    0.5715   -0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -1.3783   -0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704    1.3938    0.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680   -1.4451   -0.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -2.8044    0.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000    3.2697    0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549    0.7600    0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -0.7823    0.2673 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1156    0.6856   -0.1577 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9095   -1.5301   -0.2009 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7750    1.3214    0.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6361   -0.7605    0.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6637    2.7520   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -0.8981   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -0.7475    1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679   -0.4959   -1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -0.1894    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7300    0.0622   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238    0.2154    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -0.8738    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    0.7571   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624   -1.7196   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    1.3440    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -0.7402    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    2.7893   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    3.3973    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -0.8732   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    1.3422    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067   -2.6576    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806    2.6844   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -1.0733    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868   -0.6126   -2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366   -0.0761    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183    0.3740   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8445    0.9819   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440936

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.68
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
4 -0.36
5 -0.68
6 -0.68
7 -0.53
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 donor
6 1 8 9 10 11 12 rings
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006BA6800000001

> <PUBCHEM_MMFF94_ENERGY>
59.3366

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.035

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17748826328259411147
104564 63 18196938768732838340
10688039 33 17968097473905614133
10980938 120 18409725175313157990
11471102 20 18410009944461076486
11640471 11 17846506971235302457
116883 192 18198064681782883604
12236239 1 17775283855199676063
12507557 5 18411419540053673131
12633257 1 17895182355112650089
13134695 92 18409726240470153412
13140716 1 18192990645789303664
14790565 3 18120099639561346868
14866123 147 16099929061047529939
15081414 286 18412267250766207300
15653759 3 17240199949968047271
1601671 61 18335140951226775460
1813 80 17770515139905162022
18186145 218 18341055202412468198
18219364 16 18189047749915874389
18785283 64 17970358215724995909
19049666 15 17678166110305048903
20645476 183 17917142901360869191
20645477 70 18341611495071875766
20671657 1 18268992149413058909
20681677 76 18261675999416390291
21041028 32 18192707843477599353
21639500 275 18339068410586205517
22289505 5 18263353712120409885
22854114 111 18410576210129250279
23175994 123 18334864865895645687
23184049 59 18413390938247408151
23598291 2 18059562620583374239
25 1 18334574680799118114
3472631 163 15769782338448949977
4409770 3 15248525522277054927
474 4 18339640156516604393
5104073 3 18410570725329757835
602551 16 16081662170026076035
74978 22 18341049739034687191
77492 1 17775564234669764295
7832392 63 18342172327722191734
8272917 22 18270403785036350431
84936 182 17771057486557404032
9971528 1 18273211993715457804
9981440 41 17264105750680535536

> <PUBCHEM_SHAPE_MULTIPOLES>
349.93
8.65
2.53
0.98
4.99
1.36
0.04
0.65
-0.59
-2.67
-0.06
0.93
-0.1
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
733.544

> <PUBCHEM_SHAPE_VOLUME>
195.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
