NMPC 1452-Rhamnetin-3-β-D-glucopyranoside (14704554)
  -OEChem-12162310513D

 56 59  0     1  0  0  0  0  0999 V2000
    1.3378    2.0828   -0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897    0.1593   -1.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808    2.1985   -0.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    3.7209    1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749   -0.3033   -1.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452    3.6858    1.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685   -1.3708    0.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079    2.0492   -1.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738    2.8862   -1.4884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3865   -0.0040    0.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -5.3604   -1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   -5.3327    1.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    1.8210   -0.0165 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4923    3.0978    0.4406 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3003    0.9908   -0.9341 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0947    2.7830    0.9788 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9043    0.8158   -0.3365 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3264    4.0526    1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -0.0314   -0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787   -1.1332   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986    1.0249   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    0.7729   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266   -0.4175    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -2.2350    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5796    1.7082   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1125   -0.6810    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034   -3.2918   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -2.2218    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8646    1.4427   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309    0.2505    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825   -4.3342   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550   -3.2642    1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083   -4.3205    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5897   -1.2411    1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    1.2292    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320    3.7968   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394    1.4556   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530    2.1597    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698    0.2008    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    4.6931    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251    4.6298    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156    2.7110   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387    4.6313    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676   -0.8165   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    3.1708    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587   -1.6240    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -3.3105   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601   -1.4116    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6622    2.1652   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127   -3.2418    2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    2.9667   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697   -5.9907   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4146   -2.0975    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6432   -1.2772    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9973   -1.2968    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830   -5.1540    1.8801 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 42  1  0  0  0  0
  4 14  1  0  0  0  0
  4 43  1  0  0  0  0
  5 15  1  0  0  0  0
  5 44  1  0  0  0  0
  6 18  1  0  0  0  0
  6 45  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 51  1  0  0  0  0
 10 30  1  0  0  0  0
 10 34  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
 12 56  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  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 46  1  0  0  0  0
 27 31  1  0  0  0  0
 27 47  1  0  0  0  0
 28 32  2  0  0  0  0
 28 48  1  0  0  0  0
 29 30  2  0  0  0  0
 29 49  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 50  1  0  0  0  0
 34 53  1  0  0  0  0
 34 54  1  0  0  0  0
 34 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14704554

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.56
10 -0.36
11 -0.53
12 -0.53
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 0.08
34 0.28
4 -0.68
42 0.4
43 0.4
44 0.4
45 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.15
51 0.45
52 0.45
56 0.45
6 -0.68
7 -0.16
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 10 acceptor
1 11 donor
1 12 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>
34

> <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>
57

> <PUBCHEM_CONFORMER_ID>
00E05FAA00000002

> <PUBCHEM_MMFF94_ENERGY>
117.1651

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.61

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18262801736573424565
10074138 170 17618203444482589218
10165383 225 18336835302280885940
10290309 65 18409157831930414196
11014199 57 17691689983067817298
11445158 3 17242457355051723725
11488393 25 18263371304011224219
11534866 41 17969234494268569163
12156800 1 11199332451238255970
12160290 23 17320966964504104782
12788726 201 17328025374030746734
131258 43 17840313216352807230
13140716 1 18337389473347203027
13692114 37 18047760583589781563
13757389 114 17830472926195504236
14028597 1 18059584554954935896
140371 6 17403454075008401279
14114211 68 18116740489381791564
14955137 171 18195517104772945562
15230672 131 18263078968465428964
15475509 84 17979929207211147657
15927050 60 18339080505710853846
17913733 40 18339092587389995627
18393751 57 18120934168849450945
20028762 73 18120946267925414911
20600515 1 17033289209051749426
20642791 13 17764867292148834230
21033648 29 18125159587133450064
21120745 212 17405153924686429862
21927370 108 17617106806394403002
22182313 1 17821726088522800479
22956985 138 17604701158416192738
23558518 356 17546438337939174844
23559900 14 17973996259509958199
3298306 158 18409163299069659038
3411729 13 18260831475206190211
3418910 222 17758961421072784666
5104073 3 18190192204967776601
5265222 85 18188788265831330388
5385378 56 18410582768755347129
6442390 28 18265051512402400404
6703917 75 18191043368005861156
9777508 108 17908702079031624210

> <PUBCHEM_SHAPE_MULTIPOLES>
629.27
10.28
6.96
1.49
13.74
7.19
0.17
-4.96
2.19
-9.57
1.71
-0.16
-0.27
1.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1379.57

> <PUBCHEM_SHAPE_VOLUME>
336.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
