NMPC 1225-Malvidin-3-O-β-D-(6-acetylglucoside) (72193646)
  -OEChem-12162305013D

 65 68  0     1  0  0  0  0  0999 V2000
   -0.7570    2.0290   -0.5121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    0.4547   -1.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    5.3227    0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639    4.9682   -1.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253    2.1284   -1.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972    2.3002    1.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -2.6090    0.2310 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.9858    3.4755    1.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3211   -0.9834   -2.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021   -1.6352   -1.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930   -1.2808    3.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055   -4.8566    0.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009   -1.3920    1.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    4.2954   -0.0684 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4256    3.8885   -0.3484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8347    3.0991    0.4311 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4889    2.6297   -1.2137 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5709    1.5349   -0.6703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3084    3.4520    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -0.5808   -1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -1.6475   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260   -0.6699   -1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473   -1.7536   -0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432    2.4481    1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -1.5816    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -2.6853   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034   -1.8705   -1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -3.7267    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607   -1.4603    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   -1.6397   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9363    1.1557    1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592   -2.9141   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654   -3.8406    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766   -1.5764   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171   -1.3972    1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -1.4553    0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091   -0.3973   -2.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507   -1.2281    3.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    4.7097   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    3.7488    0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    2.7399    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    2.8649   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471    1.1754    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    3.7612   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282    4.2615    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449    4.9607    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035    5.1051   -1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672    1.8939   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874    0.0764   -2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -4.4460    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -1.4186    2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -1.7436   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7984    0.3847    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0081    1.2891    1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673    0.8556    2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5142   -3.0061   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2570   -1.2303   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5184   -4.7828    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855   -1.3083    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1813   -0.6055   -2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630    0.0864   -2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277    0.2686   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -0.3414    3.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -2.1555    3.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295   -1.1348    4.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 46  1  0  0  0  0
  4 15  1  0  0  0  0
  4 47  1  0  0  0  0
  5 17  1  0  0  0  0
  5 48  1  0  0  0  0
  6 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7 21  2  0  0  0  0
  7 26  1  0  0  0  0
  8 24  2  0  0  0  0
  9 27  1  0  0  0  0
  9 57  1  0  0  0  0
 10 34  1  0  0  0  0
 10 37  1  0  0  0  0
 11 35  1  0  0  0  0
 11 38  1  0  0  0  0
 12 33  1  0  0  0  0
 12 58  1  0  0  0  0
 13 36  1  0  0  0  0
 13 59  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 31  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 50  1  0  0  0  0
 29 35  1  0  0  0  0
 29 51  1  0  0  0  0
 30 34  2  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 33  2  0  0  0  0
 32 56  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
 37 60  1  0  0  0  0
 37 61  1  0  0  0  0
 37 62  1  0  0  0  0
 38 63  1  0  0  0  0
 38 64  1  0  0  0  0
 38 65  1  0  0  0  0
M  CHG  1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
72193646

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
89
41
105
46
45
59
95
86
60
65
79
17
38
119
63
35
34
9
98
11
117
118
48
91
64
106
19
13
54
36
121
100
88
27
112
31
28
69
57
70
29
74
43
76
77
7
80
75
103
8
87
24
110
53
97
56
49
67
42
81
83
16
114
15
25
93
101
12
26
90
18
50
73
6
113
61
96
20
55
116
72
52
40
62
120
102
3
21
78
51
22
66
111
84
108
39
10
107
115
14
2
109
23
32
4
99
92
5
47
82
85
33
30
104
71
94
44
68
37
58

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.56
10 -0.36
11 -0.36
12 -0.53
13 -0.53
14 0.28
15 0.28
16 0.28
17 0.28
18 0.56
19 0.28
2 -0.36
20 0.09
21 0.85
22 -0.18
23 0.03
24 0.66
25 0.09
26 0.92
27 0.08
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 0.06
32 -0.15
33 0.08
34 0.08
35 0.08
36 0.08
37 0.28
38 0.28
4 -0.68
46 0.4
47 0.4
48 0.4
49 0.15
5 -0.68
50 0.15
51 0.15
52 0.15
56 0.15
57 0.45
58 0.45
59 0.45
6 -0.43
7 -0.87
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 acceptor
1 11 acceptor
1 12 donor
1 13 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 8 acceptor
1 9 donor
6 1 14 15 16 17 18 rings
6 23 26 27 28 32 33 rings
6 25 29 30 34 35 36 rings
6 7 20 21 22 23 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
53

> <PUBCHEM_CONFORMER_ID>
044D966E00000001

> <PUBCHEM_MMFF94_ENERGY>
131.9412

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.441

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18126579040567332415
10074138 170 18122883379147020795
1100329 8 18339370682000636125
11534866 41 16671337089892659419
11578080 2 16519298597245040886
12156800 1 16269436752895842792
12160290 23 17980449336013080150
12440605 4 18124341503343174697
12788726 201 18334854983461052606
13140716 1 18411980252118279484
13540713 4 17608068074128208375
13911987 19 17974568001082496645
140371 6 18412536618240731839
15001296 14 18337113470232777933
15351339 4 18192712473436845113
17627616 140 18194127536881927625
20600515 1 17829566739566985814
21033648 29 17841985585832407513
21344244 78 18054210297027820043
23559900 14 18266453394139502599
3411729 13 17757824902977261158
469060 322 18120914149552878745
6442390 28 17764311643829355890
6677587 24 15537092692499490824
9658208 31 17985265162567247218

> <PUBCHEM_SHAPE_MULTIPOLES>
705.72
10.39
7.14
2.35
1.28
7.2
1.86
-6.82
1.25
-6.24
0.74
2.37
-0.75
-3.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1526.217

> <PUBCHEM_SHAPE_VOLUME>
383.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
