NMPC 732-Catechin-3-O-rhamnoside (21626704)
  -OEChem-12012309063D

 55 58  0     1  0  0  0  0  0999 V2000
   -0.9731   -0.5054   -0.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -2.4378    0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    1.2443   -0.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -0.9137    1.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540   -1.0785   -0.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198   -3.4854   -1.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -3.4631    0.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482   -0.2710    0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    4.5256    2.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009    5.6840   -0.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -0.6051    0.6884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7338   -1.0164    0.8429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8555   -1.3550   -0.4706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6427   -2.8635   -0.3380 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3662   -0.2188    0.1430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1519   -3.1703   -0.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9263    0.9244   -0.7150 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2158   -1.4696   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775   -1.1404   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -4.6495    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166    2.1982   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229    0.1757   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198   -2.1641    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4890    0.4675   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208    2.7879    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903    2.7795   -1.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839   -1.8727    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179   -0.5566    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    3.9590    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346    3.9505   -1.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    4.5404   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916    0.4745    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -0.5997    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4457   -1.0065   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2385   -3.2519    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    0.0725    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -2.9120   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    0.6295   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -2.2004    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9724   -1.9387   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162   -4.9616    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492   -5.2800   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369   -4.8338    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -0.3704    2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600   -0.1150   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -3.1701   -2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    1.4960   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589    2.3462    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    2.3318   -2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -2.6666    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023    4.3927   -2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129   -4.0259    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8680    0.6876   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    3.9864    2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446    5.9391   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 44  1  0  0  0  0
  5 13  1  0  0  0  0
  5 45  1  0  0  0  0
  6 14  1  0  0  0  0
  6 46  1  0  0  0  0
  7 23  1  0  0  0  0
  7 52  1  0  0  0  0
  8 28  1  0  0  0  0
  8 53  1  0  0  0  0
  9 29  1  0  0  0  0
  9 54  1  0  0  0  0
 10 31  1  0  0  0  0
 10 55  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  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 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 47  1  0  0  0  0
 25 29  1  0  0  0  0
 25 48  1  0  0  0  0
 26 30  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 50  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21626704

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.56
10 -0.53
11 0.28
12 0.56
13 0.28
14 0.28
15 0.28
16 0.28
17 0.42
18 0.14
19 -0.14
2 -0.56
21 -0.14
22 0.08
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.08
29 0.08
3 -0.36
30 -0.15
31 0.08
4 -0.68
44 0.4
45 0.4
46 0.4
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.15
51 0.15
52 0.45
53 0.45
54 0.45
55 0.45
6 -0.68
7 -0.53
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 donor
1 8 donor
1 9 donor
6 19 22 23 24 27 28 rings
6 2 11 12 13 14 16 rings
6 21 25 26 29 30 31 rings
6 3 15 17 18 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
90

> <PUBCHEM_CONFORMER_ID>
0149FF5000000001

> <PUBCHEM_MMFF94_ENERGY>
92.4154

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.365

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 17689991658773234770
11045515 52 18409445925145103529
11552529 35 18269556044575913384
11578080 2 17916563393849631664
12156800 1 17973410279762886457
12160290 23 18048346377745664916
12166972 35 18127689546947480275
12422481 6 17615728079169451049
12553582 1 18264226823068929430
12788726 201 18261385620740321362
13004483 165 18408039598006847330
13134695 92 18194120939511045781
13140716 1 18265617774572172506
13692114 37 17834373650117459957
138480 1 15671819871965562772
140371 6 18187660106444518238
14068700 675 18334573590447202684
14790565 3 17689433785023141084
15775530 1 18056447657203557000
15927050 60 17546444479726895863
16087824 20 18337389349785045533
17138139 8 17619866666890943333
17980427 23 17774453805514495299
18335252 114 18337095836278586239
18681886 176 18125714832401065994
20028762 73 17260451588146359711
20600515 1 18129119946448801635
20642791 13 18262799562881908438
21133410 38 17479460037743029905
21641784 216 18041861553260965548
21796203 349 17540294185718020050
23558518 356 18116440237119214098
23559900 14 17905880732443307483
23929065 36 18266719356369014840
255183 313 18196668293373510969
283562 15 18334572452259607450
3380486 145 18336835289685536881
4015057 19 18119802771221159679
4409770 3 18335694984448152285
463206 1 18263085585834067642
469060 322 16371869347604060597
508180 173 18189595268827229165
6004065 56 17978779435496031310
6443956 14 18192993944345214468
653340 110 18338228246569644746
9777508 108 18194675978372240408

> <PUBCHEM_SHAPE_MULTIPOLES>
579.27
9.58
7.35
1.2
11.09
7.4
0.14
-9.02
-0.21
-7.82
0.02
-1.09
0.86
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1260.373

> <PUBCHEM_SHAPE_VOLUME>
312.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
