NMPC 1178-Kaempferol-7-O-β-D-glucopyranoside (10095180)
  -OEChem-12162301593D

 52 55  0     1  0  0  0  0  0999 V2000
    3.3139   -0.7231   -0.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583    0.2849    1.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9413   -1.6215    1.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6477   -1.6857   -1.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2328    0.4773    2.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -1.0244   -3.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546   -0.1646    0.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    3.8741   -0.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5219    2.0382   -1.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827    3.5416   -1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5649   -3.2091    0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113   -0.8116    0.6009 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5623   -1.5926   -0.6343 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8245   -0.4735    1.5034 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3805   -0.8987   -1.3156 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6714    0.1312    0.7025 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8398   -1.7197   -2.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    0.8092    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.0700    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    2.0843    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236    0.6087    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007    1.8820   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2819    2.6255   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401    2.4274   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223    0.3389   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366    1.5541   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3600   -0.5907    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205   -1.5060   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1775   -0.5557    1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6976   -2.3854   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2547   -1.4351    1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5148   -2.3500    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5509    0.0998    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924   -2.6145   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4925   -1.3672    2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713    0.0878   -1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688    1.1157    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762   -2.6976   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967   -1.8697   -3.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6749   -1.8298    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8894   -0.7838   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5334    1.2786    2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -0.8903   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244   -0.9233    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    2.6746    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026    4.1436   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922   -1.5457   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9870    0.1515    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2225    1.3753   -0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8949   -3.0960   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8836   -1.3977    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0204   -3.0460    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 40  1  0  0  0  0
  4 13  1  0  0  0  0
  4 41  1  0  0  0  0
  5 14  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 23  1  0  0  0  0
  8 46  1  0  0  0  0
  9 26  1  0  0  0  0
  9 49  1  0  0  0  0
 10 24  2  0  0  0  0
 11 32  1  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 32  2  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10095180

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
80
92
49
38
70
88
65
27
23
16
59
35
74
51
50
11
66
76
69
48
90
4
28
82
61
77
63
87
52
81
36
64
34
37
31
78
5
30
3
2
20
54
47
40
73
85
41
43
68
29
22
12
83
42
45
53
57
44
84
25
75
46
32
39
72
19
91
86
55
13
89
17
24
7
26
6
79
67
33
60
18
71
14
56
62
15
8
58
9
21
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.57
11 -0.53
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.09
23 0.08
24 0.47
25 0.05
26 0.09
27 0.03
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 -0.15
32 0.08
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.15
45 0.15
46 0.45
47 0.15
48 0.15
49 0.45
5 -0.68
50 0.15
51 0.15
52 0.45
6 -0.68
7 -0.16
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 donor
1 9 donor
6 1 12 13 14 15 16 rings
6 18 19 20 21 22 23 rings
6 27 28 29 30 31 32 rings
6 7 21 22 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
48

> <PUBCHEM_CONFORMER_ID>
009A0A4C00000001

> <PUBCHEM_MMFF94_ENERGY>
105.5611

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12967132757041302627
10411042 1 18261668264264848625
10669705 251 18129668637597084647
10981352 41 18130223873836032927
12128747 34 16629977512118093203
12166972 35 17240484706473845796
12236239 1 17095528340705843552
12422481 6 17775287200836924831
12623949 98 18201725114520547901
13009979 54 18342464776910465609
13402501 40 18060702771323917798
13540713 4 18191283027318452317
13673619 4 18343021103306384849
13690498 29 18186801375052254717
13757389 114 17971192526456085157
13782708 43 18201152162100159450
14117953 113 18410001162287256191
14347332 77 18334012787529055445
14556957 393 16732987496723429095
14765038 42 15482659200782188630
14767858 380 17385444319153013554
15082195 135 14057537091175576951
15183329 4 15357693072307607210
15510800 12 18343579638360558055
1813 80 18410580604118372365
19246450 95 14116405922583777650
19301679 30 18272378607194103209
21585482 310 18337679727775695623
21623969 137 17418089910651561414
2260408 40 17489880335789873312
2303208 19 18273491256615173882
23522609 53 18119280382960234225
25222932 49 18339630196978665946
255183 451 18263363741212041245
2838139 119 13768206056375954086
3178227 256 16917065556604415162
3388396 114 16734135450997492332
58902169 19 16226045539965125887
59682541 52 14562521878128227882
6009941 240 17559964216562454009
6700243 42 18123775087609368524
7970288 3 18334851762336067491
86090 222 17775018872861174046

> <PUBCHEM_SHAPE_MULTIPOLES>
593.98
18.47
3.46
1.9
1.44
2.12
0.56
-19.81
-2.73
3.66
1.36
-2.76
-0.66
2.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1304.172

> <PUBCHEM_SHAPE_VOLUME>
317.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
