NMPC 1447-quercetin-3-O-glucoside (25203368)
  -OEChem-12162310503D

 52 55  0     1  0  0  0  0  0999 V2000
    2.0087    0.4973   -0.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066    0.9786    1.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    4.1485    0.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778    2.5957   -1.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    3.7277    1.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4605   -0.6963   -0.7187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -1.4959   -0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262    2.4535    0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305    2.6706    0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6126   -1.2675   -1.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -3.9630   -1.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509   -4.3832    0.9471 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8907    3.2306   -0.2228 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7266    2.0975   -0.8180 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8880    2.6994    0.8017 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8292    0.9520   -1.2925 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1120    1.5029    0.2515 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6461   -0.2392   -1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    0.4033    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -0.8943    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    1.2668    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    0.6193    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1996   -0.7343   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   -1.8223    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287    1.3461   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296   -1.3708   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964   -2.4710   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884   -2.0520    1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5577    0.7071   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5084   -0.6487   -0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -3.3492   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -2.9304    1.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591   -3.5790    0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    3.7969   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    1.7504   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980    2.4294    1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886    1.2794   -2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    1.8362   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836    0.0311   -2.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -1.0585   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    3.6798    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505    2.9054   -2.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    3.9775    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562   -1.4657   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934   -2.4269   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -2.2947   -1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -1.5619    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4760    1.2716   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -3.0920    2.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909    3.0055    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3359   -0.6202   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728   -4.5350   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 41  1  0  0  0  0
  4 14  1  0  0  0  0
  4 42  1  0  0  0  0
  5 15  1  0  0  0  0
  5 43  1  0  0  0  0
  6 18  1  0  0  0  0
  6 44  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 21  2  0  0  0  0
  9 25  1  0  0  0  0
  9 50  1  0  0  0  0
 10 30  1  0  0  0  0
 10 51  1  0  0  0  0
 11 31  1  0  0  0  0
 11 52  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  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 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 45  1  0  0  0  0
 27 31  1  0  0  0  0
 27 46  1  0  0  0  0
 28 32  2  0  0  0  0
 28 47  1  0  0  0  0
 29 30  2  0  0  0  0
 29 48  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 49  1  0  0  0  0
M  CHG  1  12  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25203368

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.53
11 -0.53
12 -0.83
13 0.28
14 0.28
15 0.28
16 0.28
17 0.56
18 0.28
19 0.09
2 -0.36
20 0.05
21 0.47
22 0.09
23 0.08
24 0.03
25 0.08
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 0.08
31 0.08
32 -0.15
33 -0.17
4 -0.68
41 0.4
42 0.4
43 0.4
44 0.4
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.45
51 0.45
52 0.45
6 -0.68
7 -0.16
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 donor
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 acceptor
1 9 donor
6 1 13 14 15 16 17 rings
6 22 23 25 26 29 30 rings
6 24 27 28 31 32 33 rings
6 7 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
36

> <PUBCHEM_CONFORMER_ID>
018092A800000001

> <PUBCHEM_MMFF94_ENERGY>
110.7051

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 17831869323955999603
10305334 12 16903506588672420600
10653451 467 17400941076748989643
10675989 125 18412268367178473864
10721379 63 18336263449033885267
10930396 42 18268688612386529712
1100329 8 17978230453050401153
11578080 2 17459739338139243711
12035759 4 18271814488471500715
12156800 1 15838418385503357294
12730499 353 18335425716185176195
13004483 165 17252857261281005219
133893 2 18188217493829579667
13540713 5 18272084964775711041
140371 6 17911235014973394859
14068700 675 17903634086659209178
14931854 50 18341062890472708412
15475509 35 13901911163355606133
1813 80 18050558556686777715
18681886 176 18271239418274279726
19026451 147 18337950074201901058
20567600 347 18335697312019538419
21133410 230 17391952461843975834
22393880 68 18412261727432847237
23366157 5 18261103041978055979
23559900 14 18199177404883276427
238 59 18339092574151613370
25147074 1 18270401582250364553
3298306 158 18337676424639240226
3504750 166 16746757518183935986
4058900 60 18115040700550774924
4280585 95 17837215870316544414
44802255 64 17389123410341376748
463206 1 18265063435532372482
513532 50 18059851736681580238
5895379 119 17842843213765767531
6669772 16 18197492038009147240
6700243 42 17196307218540040582
67856867 119 18409158892575949651
7471813 234 17901669267716795090
9925002 15 17762627187757676240
9981440 41 18191301787233376825

> <PUBCHEM_SHAPE_MULTIPOLES>
608.69
10.51
5.48
1.52
14.56
1.18
-0.06
-2.68
-5.31
-7.78
1.09
-1.09
0.47
-1.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1343.862

> <PUBCHEM_SHAPE_VOLUME>
322.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
