Showing NP-Card for silenorubicoside A (NP0028147)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 20:06:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:54:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0028147 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | silenorubicoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | silenorubicoside A is found in Silene rubicunda. silenorubicoside A was first documented in 2005 (Fu, H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0028147 (silenorubicoside A)
Mrv1652306192122063D
242254 0 0 0 0 999 V2000
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119240 1 0 0 0 0
119241 1 0 0 0 0
119242 1 0 0 0 0
M END
3D MOL for NP0028147 (silenorubicoside A)
RDKit 3D
242254 0 0 0 0 0 0 0 0999 V2000
2.7104 -6.6891 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1198 -7.3195 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4246 0.9289 2.9604 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1984 0.3028 4.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9411 0.2026 1.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3887 0.5352 1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6160 2.0422 1.1393 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9959 2.3348 0.8842 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.6191 0.7542 -0.7611 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9559 0.2775 -0.6406 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5234 0.2146 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9330 0.4287 1.8328 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8110 -0.1884 0.8369 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8958 1.0152 -1.6142 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.2997 6.2522 -0.2109 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3020 7.3330 0.7352 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0565 8.1742 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.6412 9.2179 1.5267 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7824 7.2109 0.8460 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0153 7.9193 0.6027 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7324 5.9489 -0.0150 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7586 5.0556 0.4536 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1653 2.8530 2.3951 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1833 2.7444 3.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1457 4.3181 1.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4887 5.2760 2.6248 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6922 2.4636 2.7695 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0745 3.2941 3.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0028147 (silenorubicoside A)
Mrv1652306192122063D
242254 0 0 0 0 999 V2000
2.7104 -6.6891 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1198 -7.3195 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1833 2.7444 3.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1457 4.3181 1.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4887 5.2760 2.6248 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0745 3.2941 3.9080 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.9533 3.4119 3.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7591 3.6571 4.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8949 1.5278 6.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2206 0.0533 5.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2841 1.5426 5.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5712 2.7448 6.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1288 2.3966 5.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0440 3.4572 4.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4126 -0.8458 4.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4864 -0.0045 6.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7748 0.4752 5.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5463 -1.2103 5.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1415 -5.6702 2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4164 -7.0903 3.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4676 -5.6398 4.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0479 -5.8777 4.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9164 -9.0730 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6564 -10.3139 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3436 -9.9221 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7181 -12.9381 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3256 -12.2944 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1983 -13.5823 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
14 15 1 0 0 0 0
40 41 1 0 0 0 0
17 16 1 0 0 0 0
32 33 1 0 0 0 0
22 38 1 0 0 0 0
38 27 1 0 0 0 0
27 25 1 0 0 0 0
25 24 1 0 0 0 0
24 23 1 0 0 0 0
23 22 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
38 39 1 0 0 0 0
9114 1 0 0 0 0
114116 1 0 0 0 0
116 5 1 0 0 0 0
5 6 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
5 4 1 0 0 0 0
116117 1 0 0 0 0
114115 1 0 0 0 0
34 35 1 0 0 0 0
36 37 1 0 0 0 0
29 36 1 0 0 0 0
36 34 1 0 0 0 0
34 32 1 0 0 0 0
32 31 1 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
76 83 1 0 0 0 0
83 81 1 0 0 0 0
81 79 1 0 0 0 0
79 78 1 0 0 0 0
78 77 1 0 0 0 0
77 76 1 0 0 0 0
79 80 1 0 0 0 0
81 82 1 0 0 0 0
83 84 1 0 0 0 0
76 75 1 0 0 0 0
42 40 1 0 0 0 0
40 20 1 0 0 0 0
20 18 1 0 0 0 0
18 17 1 0 0 0 0
16 42 1 0 0 0 0
60 62 1 0 0 0 0
85 74 1 0 0 0 0
60 61 1 1 0 0 0
64 65 1 0 0 0 0
74 72 1 0 0 0 0
98 99 1 0 0 0 0
72 68 1 0 0 0 0
98100 1 6 0 0 0
68 67 1 0 0 0 0
107108 1 1 0 0 0
67 66 1 0 0 0 0
62 63 1 0 0 0 0
72 73 1 0 0 0 0
63 64 1 0 0 0 0
55 48 1 0 0 0 0
74 75 1 0 0 0 0
85 86 1 0 0 0 0
56107 1 0 0 0 0
55 54 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 54 1 0 0 0 0
51 52 1 1 0 0 0
105106 1 1 0 0 0
56 55 1 0 0 0 0
107109 1 0 0 0 0
109110 1 0 0 0 0
48 46 1 6 0 0 0
110 48 1 0 0 0 0
51 53 1 0 0 0 0
59105 1 0 0 0 0
59 58 1 0 0 0 0
105107 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
60102 1 0 0 0 0
60 59 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
66 85 1 0 0 0 0
87 96 1 0 0 0 0
96 94 1 0 0 0 0
94 92 1 0 0 0 0
92 89 1 0 0 0 0
89 88 1 0 0 0 0
88 87 1 0 0 0 0
92 93 1 0 0 0 0
94 95 1 0 0 0 0
96 97 1 0 0 0 0
64 98 1 0 0 0 0
90 91 1 0 0 0 0
98102 1 0 0 0 0
16 15 1 0 0 0 0
46 47 2 0 0 0 0
46 45 1 0 0 0 0
18 19 1 0 0 0 0
68 69 1 0 0 0 0
20 21 1 0 0 0 0
69 71 1 0 0 0 0
44 14 1 0 0 0 0
69 70 2 0 0 0 0
14 12 1 0 0 0 0
4 2 1 0 0 0 0
12 11 1 0 0 0 0
2 1 1 0 0 0 0
11112 1 0 0 0 0
2 3 2 0 0 0 0
112111 1 0 0 0 0
117118 1 0 0 0 0
111 44 1 0 0 0 0
118119 1 0 0 0 0
118120 2 0 0 0 0
11 10 1 0 0 0 0
100101 2 0 0 0 0
12 13 1 0 0 0 0
100217 1 0 0 0 0
29 28 1 0 0 0 0
22 21 1 0 0 0 0
42 43 1 0 0 0 0
6 7 1 0 0 0 0
9 10 1 0 0 0 0
44 45 1 0 0 0 0
112113 1 0 0 0 0
66 65 1 0 0 0 0
89 90 1 0 0 0 0
87 86 1 0 0 0 0
29146 1 6 0 0 0
32149 1 6 0 0 0
33150 1 0 0 0 0
34151 1 1 0 0 0
35152 1 0 0 0 0
36153 1 6 0 0 0
37154 1 0 0 0 0
31147 1 0 0 0 0
31148 1 0 0 0 0
22140 1 6 0 0 0
25143 1 1 0 0 0
26144 1 0 0 0 0
27145 1 6 0 0 0
38155 1 1 0 0 0
39156 1 0 0 0 0
24141 1 0 0 0 0
24142 1 0 0 0 0
43160 1 0 0 0 0
42159 1 1 0 0 0
18135 1 1 0 0 0
19136 1 0 0 0 0
19137 1 0 0 0 0
19138 1 0 0 0 0
16134 1 6 0 0 0
20139 1 6 0 0 0
40157 1 1 0 0 0
41158 1 0 0 0 0
9129 1 1 0 0 0
5124 1 6 0 0 0
116239 1 1 0 0 0
114237 1 6 0 0 0
115238 1 0 0 0 0
7126 1 0 0 0 0
7127 1 0 0 0 0
7128 1 0 0 0 0
6125 1 6 0 0 0
76193 1 6 0 0 0
79196 1 1 0 0 0
80197 1 0 0 0 0
81198 1 6 0 0 0
82199 1 0 0 0 0
83200 1 1 0 0 0
84201 1 0 0 0 0
78194 1 0 0 0 0
78195 1 0 0 0 0
44161 1 6 0 0 0
11130 1 1 0 0 0
12131 1 6 0 0 0
13132 1 0 0 0 0
14133 1 1 0 0 0
113234 1 0 0 0 0
113235 1 0 0 0 0
113236 1 0 0 0 0
112233 1 6 0 0 0
73191 1 0 0 0 0
66187 1 6 0 0 0
72190 1 1 0 0 0
74192 1 6 0 0 0
85202 1 1 0 0 0
68188 1 6 0 0 0
109229 1 0 0 0 0
109230 1 0 0 0 0
110231 1 0 0 0 0
110232 1 0 0 0 0
59178 1 1 0 0 0
57175 1 0 0 0 0
58176 1 0 0 0 0
58177 1 0 0 0 0
102218 1 6 0 0 0
103219 1 0 0 0 0
103220 1 0 0 0 0
104221 1 0 0 0 0
104222 1 0 0 0 0
62182 1 0 0 0 0
62183 1 0 0 0 0
61179 1 0 0 0 0
61180 1 0 0 0 0
61181 1 0 0 0 0
99214 1 0 0 0 0
99215 1 0 0 0 0
99216 1 0 0 0 0
108226 1 0 0 0 0
108227 1 0 0 0 0
108228 1 0 0 0 0
63184 1 0 0 0 0
63185 1 0 0 0 0
64186 1 6 0 0 0
55174 1 6 0 0 0
49162 1 0 0 0 0
49163 1 0 0 0 0
50164 1 0 0 0 0
50165 1 0 0 0 0
54172 1 0 0 0 0
54173 1 0 0 0 0
52166 1 0 0 0 0
52167 1 0 0 0 0
52168 1 0 0 0 0
106223 1 0 0 0 0
106224 1 0 0 0 0
106225 1 0 0 0 0
53169 1 0 0 0 0
53170 1 0 0 0 0
53171 1 0 0 0 0
87203 1 1 0 0 0
92208 1 6 0 0 0
93209 1 0 0 0 0
94210 1 1 0 0 0
95211 1 0 0 0 0
96212 1 6 0 0 0
97213 1 0 0 0 0
90205 1 0 0 0 0
90206 1 0 0 0 0
89204 1 1 0 0 0
91207 1 0 0 0 0
71189 1 0 0 0 0
1121 1 0 0 0 0
1122 1 0 0 0 0
1123 1 0 0 0 0
119240 1 0 0 0 0
119241 1 0 0 0 0
119242 1 0 0 0 0
M END
> <DATABASE_ID>
NP0028147
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])=O)C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C79H122O41/c1-28-55(113-67-53(98)58(37(86)26-105-67)115-65-47(92)42(87)35(84)24-103-65)46(91)50(95)68(106-28)118-62-51(96)56(114-70-54(99)60(110-32(5)83)57(30(3)107-70)109-31(4)82)29(2)108-71(62)120-73(102)79-20-18-74(6,7)22-34(79)33-12-13-40-75(8)16-15-41(76(9,27-81)39(75)14-17-78(40,11)77(33,10)19-21-79)112-72-63(119-69-49(94)45(90)44(89)38(23-80)111-69)59(52(97)61(117-72)64(100)101)116-66-48(93)43(88)36(85)25-104-66/h12,27-30,34-63,65-72,80,84-99H,13-26H2,1-11H3,(H,100,101)/t28-,29+,30+,34-,35+,36+,37+,38+,39+,40-,41-,42-,43-,44+,45-,46-,47+,48+,49+,50+,51-,52-,53+,54+,55-,56+,57+,58-,59-,60+,61-,62+,63+,65-,66-,67-,68-,69-,70-,71-,72+,75-,76-,77+,78+,79-/m0/s1
> <INCHI_KEY>
WYTIPUKCDZNVHI-LSBORQJYSA-N
> <FORMULA>
C79H122O41
> <MOLECULAR_WEIGHT>
1727.804
> <EXACT_MASS>
1726.746153348
> <JCHEM_ACCEPTOR_COUNT>
38
> <JCHEM_ATOM_COUNT>
242
> <JCHEM_AVERAGE_POLARIZABILITY>
175.11546210219603
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aS,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4R,5R,6R)-4,5-bis(acetyloxy)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.73
> <JCHEM_LOGP>
-2.80174774833334
> <ALOGPS_LOGS>
-2.92
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.587138518598355
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281826181328817
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9470640175908676
> <JCHEM_POLAR_SURFACE_AREA>
615.6300000000003
> <JCHEM_REFRACTIVITY>
389.3923999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.08e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aS,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4R,5R,6R)-4,5-bis(acetyloxy)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0028147 (silenorubicoside A)
RDKit 3D
242254 0 0 0 0 0 0 0 0999 V2000
2.7104 -6.6891 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1198 -7.3195 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6584 -7.3552 -0.6267 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8946 -7.8416 0.7548 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 -8.4742 -0.3537 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4908 -7.3893 -1.1972 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0342 -7.9253 -2.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5651 -6.7118 -0.5331 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0258 -7.2803 0.6899 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3316 -6.7423 0.9383 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3183 -5.3737 1.3728 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9495 -4.5003 0.2701 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0756 -4.4777 -0.8733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2216 -3.0604 0.7546 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0636 -2.3376 -0.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3666 -1.7996 -1.3051 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3274 -0.9359 -0.8661 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6575 -0.2101 -1.9019 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8344 -1.1428 -2.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6218 0.6833 -2.7203 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3472 2.0905 -2.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1597 2.5521 -3.2000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0108 2.2692 -2.3954 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9640 3.1133 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6448 4.5547 -1.6400 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7587 4.7712 -1.4207 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0042 4.8207 -3.1147 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2480 6.2228 -3.3787 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0593 7.0177 -3.4512 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4198 7.3031 -2.1255 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2608 8.4126 -1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0880 9.7158 -2.2541 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1747 10.4045 -1.6242 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4741 9.4521 -3.7135 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2533 10.6295 -4.5064 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3551 8.2992 -4.2691 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0450 8.1065 -5.6578 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2966 4.0718 -3.4777 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5957 4.3025 -4.8681 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0751 0.4480 -2.2585 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9926 1.0675 -3.1808 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3972 -1.0469 -2.1799 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3921 -1.5614 -3.5342 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9580 -3.1088 2.1125 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0587 -1.7728 2.6284 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2273 -1.4683 3.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1811 -2.2342 3.3322 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1893 -0.0606 3.8903 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6556 0.3267 4.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4540 0.7883 3.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8904 2.0953 2.4314 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7013 3.3014 2.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0407 2.0452 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4028 2.3026 2.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6151 0.9781 2.8748 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1045 1.1893 3.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3736 1.0306 1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9003 0.9072 1.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1552 0.6892 3.1750 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4246 0.9289 2.9604 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1984 0.3028 4.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9411 0.2026 1.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3887 0.5352 1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6160 2.0422 1.1393 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9959 2.3348 0.8842 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4192 2.1343 -0.4665 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6191 0.7542 -0.7611 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9559 0.2775 -0.6406 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5234 0.2146 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9330 0.4287 1.8328 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8110 -0.1884 0.8369 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8958 1.0152 -1.6142 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9408 0.2975 -2.8661 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4408 2.4565 -1.8978 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6149 3.2710 -2.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8952 3.5508 -3.4712 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3447 2.3521 -4.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7480 2.1270 -3.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5515 3.1861 -4.7116 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8120 2.7605 -6.0569 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7976 4.5202 -4.7795 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7218 5.6147 -4.8835 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9331 4.7026 -3.5368 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2998 5.9928 -3.5809 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6623 3.0198 -0.7110 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2317 4.3510 -1.0487 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3331 5.2909 0.0250 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2997 6.2522 -0.2109 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3020 7.3330 0.7352 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0565 8.1742 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9844 8.4852 -0.9609 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5950 8.1394 0.5896 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.7824 7.2109 0.8460 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0028147 (silenorubicoside A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 2.710 -6.689 1.692 0.00 0.00 C+0 HETATM 2 C UNK 0 2.120 -7.319 0.469 0.00 0.00 C+0 HETATM 3 O UNK 0 2.658 -7.355 -0.627 0.00 0.00 O+0 HETATM 4 O UNK 0 0.895 -7.842 0.755 0.00 0.00 O+0 HETATM 5 C UNK 0 0.204 -8.474 -0.354 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.491 -7.389 -1.197 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.034 -7.925 -2.519 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.565 -6.712 -0.533 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.026 -7.280 0.690 0.00 0.00 C+0 HETATM 10 O UNK 0 -3.332 -6.742 0.938 0.00 0.00 O+0 HETATM 11 C UNK 0 -3.318 -5.374 1.373 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.950 -4.500 0.270 0.00 0.00 C+0 HETATM 13 O UNK 0 -3.076 -4.478 -0.873 0.00 0.00 O+0 HETATM 14 C UNK 0 -4.222 -3.060 0.755 0.00 0.00 C+0 HETATM 15 O UNK 0 -5.064 -2.338 -0.175 0.00 0.00 O+0 HETATM 16 C UNK 0 -4.367 -1.800 -1.305 0.00 0.00 C+0 HETATM 17 O UNK 0 -3.327 -0.936 -0.866 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.658 -0.210 -1.902 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.834 -1.143 -2.788 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.622 0.683 -2.720 0.00 0.00 C+0 HETATM 21 O UNK 0 -3.347 2.091 -2.543 0.00 0.00 O+0 HETATM 22 C UNK 0 -2.160 2.552 -3.200 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.011 2.269 -2.395 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.964 3.113 -1.243 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.645 4.555 -1.640 0.00 0.00 C+0 HETATM 26 O UNK 0 0.759 4.771 -1.421 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.004 4.821 -3.115 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.248 6.223 -3.379 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.059 7.018 -3.451 0.00 0.00 C+0 HETATM 30 O UNK 0 0.420 7.303 -2.126 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.261 8.413 -1.526 0.00 0.00 C+0 HETATM 32 C UNK 0 0.088 9.716 -2.254 0.00 0.00 C+0 HETATM 33 O UNK 0 1.175 10.405 -1.624 0.00 0.00 O+0 HETATM 34 C UNK 0 0.474 9.452 -3.713 0.00 0.00 C+0 HETATM 35 O UNK 0 0.253 10.630 -4.506 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.355 8.299 -4.269 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.045 8.107 -5.658 0.00 0.00 O+0 HETATM 38 C UNK 0 -2.297 4.072 -3.478 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.596 4.303 -4.868 0.00 0.00 O+0 HETATM 40 C UNK 0 -5.075 0.448 -2.259 0.00 0.00 C+0 HETATM 41 O UNK 0 -5.993 1.067 -3.181 0.00 0.00 O+0 HETATM 42 C UNK 0 -5.397 -1.047 -2.180 0.00 0.00 C+0 HETATM 43 O UNK 0 -5.392 -1.561 -3.534 0.00 0.00 O+0 HETATM 44 C UNK 0 -4.958 -3.109 2.112 0.00 0.00 C+0 HETATM 45 O UNK 0 -5.059 -1.773 2.628 0.00 0.00 O+0 HETATM 46 C UNK 0 -6.227 -1.468 3.247 0.00 0.00 C+0 HETATM 47 O UNK 0 -7.181 -2.234 3.332 0.00 0.00 O+0 HETATM 48 C UNK 0 -6.189 -0.061 3.890 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.656 0.327 4.262 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.454 0.788 3.040 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.890 2.095 2.431 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.701 3.301 2.946 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.041 2.045 0.898 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.403 2.303 2.819 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.615 0.978 2.875 0.00 0.00 C+0 HETATM 56 C UNK 0 -4.104 1.189 3.001 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.374 1.031 1.890 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.900 0.907 1.834 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.155 0.689 3.175 0.00 0.00 C+0 HETATM 60 C UNK 0 0.425 0.929 2.960 0.00 0.00 C+0 HETATM 61 C UNK 0 1.198 0.303 4.151 0.00 0.00 C+0 HETATM 62 C UNK 0 0.941 0.203 1.679 0.00 0.00 C+0 HETATM 63 C UNK 0 2.389 0.535 1.304 0.00 0.00 C+0 HETATM 64 C UNK 0 2.616 2.042 1.139 0.00 0.00 C+0 HETATM 65 O UNK 0 3.996 2.335 0.884 0.00 0.00 O+0 HETATM 66 C UNK 0 4.419 2.134 -0.467 0.00 0.00 C+0 HETATM 67 O UNK 0 4.619 0.754 -0.761 0.00 0.00 O+0 HETATM 68 C UNK 0 5.956 0.278 -0.641 0.00 0.00 C+0 HETATM 69 C UNK 0 6.523 0.215 0.787 0.00 0.00 C+0 HETATM 70 O UNK 0 5.933 0.429 1.833 0.00 0.00 O+0 HETATM 71 O UNK 0 7.811 -0.188 0.837 0.00 0.00 O+0 HETATM 72 C UNK 0 6.896 1.015 -1.614 0.00 0.00 C+0 HETATM 73 O UNK 0 6.941 0.298 -2.866 0.00 0.00 O+0 HETATM 74 C UNK 0 6.441 2.457 -1.898 0.00 0.00 C+0 HETATM 75 O UNK 0 7.615 3.271 -2.101 0.00 0.00 O+0 HETATM 76 C UNK 0 7.895 3.551 -3.471 0.00 0.00 C+0 HETATM 77 O UNK 0 8.345 2.352 -4.133 0.00 0.00 O+0 HETATM 78 C UNK 0 9.748 2.127 -3.950 0.00 0.00 C+0 HETATM 79 C UNK 0 10.552 3.186 -4.712 0.00 0.00 C+0 HETATM 80 O UNK 0 10.812 2.761 -6.057 0.00 0.00 O+0 HETATM 81 C UNK 0 9.798 4.520 -4.779 0.00 0.00 C+0 HETATM 82 O UNK 0 10.722 5.615 -4.883 0.00 0.00 O+0 HETATM 83 C UNK 0 8.933 4.703 -3.537 0.00 0.00 C+0 HETATM 84 O UNK 0 8.300 5.993 -3.581 0.00 0.00 O+0 HETATM 85 C UNK 0 5.662 3.020 -0.711 0.00 0.00 C+0 HETATM 86 O UNK 0 5.232 4.351 -1.049 0.00 0.00 O+0 HETATM 87 C UNK 0 5.333 5.291 0.025 0.00 0.00 C+0 HETATM 88 O UNK 0 4.300 6.252 -0.211 0.00 0.00 O+0 HETATM 89 C UNK 0 4.302 7.333 0.735 0.00 0.00 C+0 HETATM 90 C UNK 0 3.057 8.174 0.440 0.00 0.00 C+0 HETATM 91 O UNK 0 2.984 8.485 -0.961 0.00 0.00 O+0 HETATM 92 C UNK 0 5.595 8.139 0.590 0.00 0.00 C+0 HETATM 93 O UNK 0 5.641 9.218 1.527 0.00 0.00 O+0 HETATM 94 C UNK 0 6.782 7.211 0.846 0.00 0.00 C+0 HETATM 95 O UNK 0 8.015 7.919 0.603 0.00 0.00 O+0 HETATM 96 C UNK 0 6.732 5.949 -0.015 0.00 0.00 C+0 HETATM 97 O UNK 0 7.759 5.056 0.454 0.00 0.00 O+0 HETATM 98 C UNK 0 2.165 2.853 2.395 0.00 0.00 C+0 HETATM 99 C UNK 0 3.183 2.744 3.544 0.00 0.00 C+0 HETATM 100 C UNK 0 2.146 4.318 1.934 0.00 0.00 C+0 HETATM 101 O UNK 0 2.489 5.276 2.625 0.00 0.00 O+0 HETATM 102 C UNK 0 0.692 2.464 2.769 0.00 0.00 C+0 HETATM 103 C UNK 0 0.075 3.294 3.908 0.00 0.00 C+0 HETATM 104 C UNK 0 -1.431 3.033 4.084 0.00 0.00 C+0 HETATM 105 C UNK 0 -1.824 1.541 4.332 0.00 0.00 C+0 HETATM 106 C UNK 0 -1.272 1.141 5.731 0.00 0.00 C+0 HETATM 107 C UNK 0 -3.460 1.336 4.378 0.00 0.00 C+0 HETATM 108 C UNK 0 -4.082 2.544 5.134 0.00 0.00 C+0 HETATM 109 C UNK 0 -3.867 0.014 5.098 0.00 0.00 C+0 HETATM 110 C UNK 0 -5.385 -0.210 5.207 0.00 0.00 C+0 HETATM 111 O UNK 0 -4.228 -3.890 3.062 0.00 0.00 O+0 HETATM 112 C UNK 0 -4.134 -5.257 2.667 0.00 0.00 C+0 HETATM 113 C UNK 0 -3.477 -6.018 3.815 0.00 0.00 C+0 HETATM 114 C UNK 0 -2.146 -8.814 0.611 0.00 0.00 C+0 HETATM 115 O UNK 0 -2.599 -9.338 1.873 0.00 0.00 O+0 HETATM 116 C UNK 0 -0.800 -9.471 0.245 0.00 0.00 C+0 HETATM 117 O UNK 0 -1.000 -10.538 -0.722 0.00 0.00 O+0 HETATM 118 C UNK 0 -1.638 -11.652 -0.271 0.00 0.00 C+0 HETATM 119 C UNK 0 -1.722 -12.679 -1.357 0.00 0.00 C+0 HETATM 120 O UNK 0 -2.094 -11.787 0.856 0.00 0.00 O+0 HETATM 121 H UNK 0 2.831 -7.441 2.475 0.00 0.00 H+0 HETATM 122 H UNK 0 2.067 -5.875 2.036 0.00 0.00 H+0 HETATM 123 H UNK 0 3.694 -6.278 1.449 0.00 0.00 H+0 HETATM 124 H UNK 0 0.933 -9.023 -0.964 0.00 0.00 H+0 HETATM 125 H UNK 0 0.235 -6.605 -1.440 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.875 -8.609 -2.366 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.421 -7.100 -3.128 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.256 -8.440 -3.091 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.366 -6.999 1.520 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.292 -5.022 1.547 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.883 -4.956 -0.084 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.679 -5.373 -0.945 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.273 -2.526 0.889 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.948 -2.623 -1.885 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.947 0.410 -1.353 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.178 -0.572 -3.452 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.218 -1.809 -2.175 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.471 -1.779 -3.411 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.549 0.473 -3.795 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.037 2.021 -4.151 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.922 3.063 -0.714 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.198 2.710 -0.576 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.168 5.242 -0.965 0.00 0.00 H+0 HETATM 144 H UNK 0 0.905 5.735 -1.529 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.200 4.489 -3.785 0.00 0.00 H+0 HETATM 146 H UNK 0 0.725 6.448 -3.964 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.340 8.222 -1.559 0.00 0.00 H+0 HETATM 148 H UNK 0 0.036 8.459 -0.473 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.763 10.402 -2.190 0.00 0.00 H+0 HETATM 150 H UNK 0 1.879 9.743 -1.424 0.00 0.00 H+0 HETATM 151 H UNK 0 1.544 9.228 -3.809 0.00 0.00 H+0 HETATM 152 H UNK 0 0.718 11.350 -4.036 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.424 8.546 -4.234 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.033 9.009 -6.039 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.145 4.490 -2.921 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.532 5.269 -4.993 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.242 0.928 -1.287 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.001 0.486 -3.966 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.422 -1.189 -1.817 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.701 -2.485 -3.477 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.952 -3.548 1.956 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.661 1.135 5.005 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.175 -0.514 4.738 0.00 0.00 H+0 HETATM 164 H UNK 0 -9.505 0.921 3.325 0.00 0.00 H+0 HETATM 165 H UNK 0 -8.450 -0.015 2.293 0.00 0.00 H+0 HETATM 166 H UNK 0 -9.754 3.229 2.648 0.00 0.00 H+0 HETATM 167 H UNK 0 -8.670 3.364 4.039 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.306 4.242 2.546 0.00 0.00 H+0 HETATM 169 H UNK 0 -7.681 2.970 0.434 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.474 1.215 0.463 0.00 0.00 H+0 HETATM 171 H UNK 0 -9.090 1.916 0.610 0.00 0.00 H+0 HETATM 172 H UNK 0 -6.362 2.804 3.790 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.928 2.995 2.111 0.00 0.00 H+0 HETATM 174 H UNK 0 -5.783 0.539 1.879 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.871 0.897 0.931 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.692 0.044 1.190 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.541 1.791 1.306 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.294 -0.372 3.431 0.00 0.00 H+0 HETATM 179 H UNK 0 2.185 -0.076 3.873 0.00 0.00 H+0 HETATM 180 H UNK 0 1.376 1.006 4.963 0.00 0.00 H+0 HETATM 181 H UNK 0 0.671 -0.569 4.552 0.00 0.00 H+0 HETATM 182 H UNK 0 0.835 -0.883 1.796 0.00 0.00 H+0 HETATM 183 H UNK 0 0.342 0.479 0.805 0.00 0.00 H+0 HETATM 184 H UNK 0 2.606 0.023 0.360 0.00 0.00 H+0 HETATM 185 H UNK 0 3.105 0.116 2.016 0.00 0.00 H+0 HETATM 186 H UNK 0 2.022 2.378 0.279 0.00 0.00 H+0 HETATM 187 H UNK 0 3.620 2.484 -1.133 0.00 0.00 H+0 HETATM 188 H UNK 0 5.900 -0.776 -0.945 0.00 0.00 H+0 HETATM 189 H UNK 0 8.005 -0.220 1.799 0.00 0.00 H+0 HETATM 190 H UNK 0 7.929 1.011 -1.251 0.00 0.00 H+0 HETATM 191 H UNK 0 7.440 0.859 -3.494 0.00 0.00 H+0 HETATM 192 H UNK 0 5.806 2.500 -2.793 0.00 0.00 H+0 HETATM 193 H UNK 0 6.973 3.879 -3.966 0.00 0.00 H+0 HETATM 194 H UNK 0 9.973 1.123 -4.324 0.00 0.00 H+0 HETATM 195 H UNK 0 9.977 2.148 -2.878 0.00 0.00 H+0 HETATM 196 H UNK 0 11.535 3.306 -4.244 0.00 0.00 H+0 HETATM 197 H UNK 0 9.979 2.410 -6.424 0.00 0.00 H+0 HETATM 198 H UNK 0 9.172 4.578 -5.679 0.00 0.00 H+0 HETATM 199 H UNK 0 11.303 5.404 -5.642 0.00 0.00 H+0 HETATM 200 H UNK 0 9.560 4.713 -2.636 0.00 0.00 H+0 HETATM 201 H UNK 0 8.998 6.599 -3.905 0.00 0.00 H+0 HETATM 202 H UNK 0 6.307 3.044 0.175 0.00 0.00 H+0 HETATM 203 H UNK 0 5.143 4.798 0.986 0.00 0.00 H+0 HETATM 204 H UNK 0 4.218 6.944 1.757 0.00 0.00 H+0 HETATM 205 H UNK 0 2.155 7.600 0.678 0.00 0.00 H+0 HETATM 206 H UNK 0 3.034 9.106 1.011 0.00 0.00 H+0 HETATM 207 H UNK 0 3.188 7.631 -1.400 0.00 0.00 H+0 HETATM 208 H UNK 0 5.679 8.572 -0.415 0.00 0.00 H+0 HETATM 209 H UNK 0 6.574 9.507 1.573 0.00 0.00 H+0 HETATM 210 H UNK 0 6.819 6.938 1.908 0.00 0.00 H+0 HETATM 211 H UNK 0 8.041 8.158 -0.343 0.00 0.00 H+0 HETATM 212 H UNK 0 6.990 6.196 -1.052 0.00 0.00 H+0 HETATM 213 H UNK 0 8.569 5.595 0.529 0.00 0.00 H+0 HETATM 214 H UNK 0 4.123 3.251 3.292 0.00 0.00 H+0 HETATM 215 H UNK 0 2.818 3.220 4.459 0.00 0.00 H+0 HETATM 216 H UNK 0 3.444 1.712 3.779 0.00 0.00 H+0 HETATM 217 H UNK 0 1.729 4.500 0.930 0.00 0.00 H+0 HETATM 218 H UNK 0 0.120 2.770 1.884 0.00 0.00 H+0 HETATM 219 H UNK 0 0.602 3.128 4.851 0.00 0.00 H+0 HETATM 220 H UNK 0 0.189 4.363 3.695 0.00 0.00 H+0 HETATM 221 H UNK 0 -1.953 3.412 3.197 0.00 0.00 H+0 HETATM 222 H UNK 0 -1.759 3.657 4.924 0.00 0.00 H+0 HETATM 223 H UNK 0 -1.895 1.528 6.543 0.00 0.00 H+0 HETATM 224 H UNK 0 -1.221 0.053 5.845 0.00 0.00 H+0 HETATM 225 H UNK 0 -0.284 1.543 5.947 0.00 0.00 H+0 HETATM 226 H UNK 0 -3.571 2.745 6.080 0.00 0.00 H+0 HETATM 227 H UNK 0 -5.129 2.397 5.404 0.00 0.00 H+0 HETATM 228 H UNK 0 -4.044 3.457 4.529 0.00 0.00 H+0 HETATM 229 H UNK 0 -3.413 -0.846 4.589 0.00 0.00 H+0 HETATM 230 H UNK 0 -3.486 -0.005 6.125 0.00 0.00 H+0 HETATM 231 H UNK 0 -5.775 0.475 5.969 0.00 0.00 H+0 HETATM 232 H UNK 0 -5.546 -1.210 5.634 0.00 0.00 H+0 HETATM 233 H UNK 0 -5.141 -5.670 2.528 0.00 0.00 H+0 HETATM 234 H UNK 0 -3.416 -7.090 3.607 0.00 0.00 H+0 HETATM 235 H UNK 0 -2.468 -5.640 4.009 0.00 0.00 H+0 HETATM 236 H UNK 0 -4.048 -5.878 4.739 0.00 0.00 H+0 HETATM 237 H UNK 0 -2.916 -9.073 -0.126 0.00 0.00 H+0 HETATM 238 H UNK 0 -2.656 -10.314 1.774 0.00 0.00 H+0 HETATM 239 H UNK 0 -0.344 -9.922 1.137 0.00 0.00 H+0 HETATM 240 H UNK 0 -0.718 -12.938 -1.701 0.00 0.00 H+0 HETATM 241 H UNK 0 -2.326 -12.294 -2.183 0.00 0.00 H+0 HETATM 242 H UNK 0 -2.198 -13.582 -0.965 0.00 0.00 H+0 CONECT 1 2 121 122 123 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 116 6 4 124 CONECT 6 5 8 7 125 CONECT 7 6 126 127 128 CONECT 8 6 9 CONECT 9 114 8 10 129 CONECT 10 11 9 CONECT 11 12 112 10 130 CONECT 12 14 11 13 131 CONECT 13 12 132 CONECT 14 15 44 12 133 CONECT 15 14 16 CONECT 16 17 42 15 134 CONECT 17 16 18 CONECT 18 20 17 19 135 CONECT 19 18 136 137 138 CONECT 20 40 18 21 139 CONECT 21 20 22 CONECT 22 38 23 21 140 CONECT 23 24 22 CONECT 24 25 23 141 142 CONECT 25 27 24 26 143 CONECT 26 25 144 CONECT 27 38 25 28 145 CONECT 28 27 29 CONECT 29 36 30 28 146 CONECT 30 31 29 CONECT 31 32 30 147 148 CONECT 32 33 34 31 149 CONECT 33 32 150 CONECT 34 35 36 32 151 CONECT 35 34 152 CONECT 36 37 29 34 153 CONECT 37 36 154 CONECT 38 22 27 39 155 CONECT 39 38 156 CONECT 40 41 42 20 157 CONECT 41 40 158 CONECT 42 40 16 43 159 CONECT 43 42 160 CONECT 44 14 111 45 161 CONECT 45 46 44 CONECT 46 48 47 45 CONECT 47 46 CONECT 48 55 49 46 110 CONECT 49 48 50 162 163 CONECT 50 49 51 164 165 CONECT 51 50 54 52 53 CONECT 52 51 166 167 168 CONECT 53 51 169 170 171 CONECT 54 55 51 172 173 CONECT 55 48 54 56 174 CONECT 56 107 55 57 CONECT 57 56 58 175 CONECT 58 59 57 176 177 CONECT 59 105 58 60 178 CONECT 60 62 61 102 59 CONECT 61 60 179 180 181 CONECT 62 60 63 182 183 CONECT 63 62 64 184 185 CONECT 64 65 63 98 186 CONECT 65 64 66 CONECT 66 67 85 65 187 CONECT 67 68 66 CONECT 68 72 67 69 188 CONECT 69 68 71 70 CONECT 70 69 CONECT 71 69 189 CONECT 72 74 68 73 190 CONECT 73 72 191 CONECT 74 85 72 75 192 CONECT 75 76 74 CONECT 76 83 77 75 193 CONECT 77 78 76 CONECT 78 79 77 194 195 CONECT 79 81 78 80 196 CONECT 80 79 197 CONECT 81 83 79 82 198 CONECT 82 81 199 CONECT 83 76 81 84 200 CONECT 84 83 201 CONECT 85 74 86 66 202 CONECT 86 85 87 CONECT 87 96 88 86 203 CONECT 88 89 87 CONECT 89 92 88 90 204 CONECT 90 91 89 205 206 CONECT 91 90 207 CONECT 92 94 89 93 208 CONECT 93 92 209 CONECT 94 96 92 95 210 CONECT 95 94 211 CONECT 96 87 94 97 212 CONECT 97 96 213 CONECT 98 99 100 64 102 CONECT 99 98 214 215 216 CONECT 100 98 101 217 CONECT 101 100 CONECT 102 60 103 98 218 CONECT 103 102 104 219 220 CONECT 104 103 105 221 222 CONECT 105 106 59 107 104 CONECT 106 105 223 224 225 CONECT 107 108 56 109 105 CONECT 108 107 226 227 228 CONECT 109 107 110 229 230 CONECT 110 109 48 231 232 CONECT 111 112 44 CONECT 112 11 111 113 233 CONECT 113 112 234 235 236 CONECT 114 9 116 115 237 CONECT 115 114 238 CONECT 116 114 5 117 239 CONECT 117 116 118 CONECT 118 117 119 120 CONECT 119 118 240 241 242 CONECT 120 118 CONECT 121 1 CONECT 122 1 CONECT 123 1 CONECT 124 5 CONECT 125 6 CONECT 126 7 CONECT 127 7 CONECT 128 7 CONECT 129 9 CONECT 130 11 CONECT 131 12 CONECT 132 13 CONECT 133 14 CONECT 134 16 CONECT 135 18 CONECT 136 19 CONECT 137 19 CONECT 138 19 CONECT 139 20 CONECT 140 22 CONECT 141 24 CONECT 142 24 CONECT 143 25 CONECT 144 26 CONECT 145 27 CONECT 146 29 CONECT 147 31 CONECT 148 31 CONECT 149 32 CONECT 150 33 CONECT 151 34 CONECT 152 35 CONECT 153 36 CONECT 154 37 CONECT 155 38 CONECT 156 39 CONECT 157 40 CONECT 158 41 CONECT 159 42 CONECT 160 43 CONECT 161 44 CONECT 162 49 CONECT 163 49 CONECT 164 50 CONECT 165 50 CONECT 166 52 CONECT 167 52 CONECT 168 52 CONECT 169 53 CONECT 170 53 CONECT 171 53 CONECT 172 54 CONECT 173 54 CONECT 174 55 CONECT 175 57 CONECT 176 58 CONECT 177 58 CONECT 178 59 CONECT 179 61 CONECT 180 61 CONECT 181 61 CONECT 182 62 CONECT 183 62 CONECT 184 63 CONECT 185 63 CONECT 186 64 CONECT 187 66 CONECT 188 68 CONECT 189 71 CONECT 190 72 CONECT 191 73 CONECT 192 74 CONECT 193 76 CONECT 194 78 CONECT 195 78 CONECT 196 79 CONECT 197 80 CONECT 198 81 CONECT 199 82 CONECT 200 83 CONECT 201 84 CONECT 202 85 CONECT 203 87 CONECT 204 89 CONECT 205 90 CONECT 206 90 CONECT 207 91 CONECT 208 92 CONECT 209 93 CONECT 210 94 CONECT 211 95 CONECT 212 96 CONECT 213 97 CONECT 214 99 CONECT 215 99 CONECT 216 99 CONECT 217 100 CONECT 218 102 CONECT 219 103 CONECT 220 103 CONECT 221 104 CONECT 222 104 CONECT 223 106 CONECT 224 106 CONECT 225 106 CONECT 226 108 CONECT 227 108 CONECT 228 108 CONECT 229 109 CONECT 230 109 CONECT 231 110 CONECT 232 110 CONECT 233 112 CONECT 234 113 CONECT 235 113 CONECT 236 113 CONECT 237 114 CONECT 238 115 CONECT 239 116 CONECT 240 119 CONECT 241 119 CONECT 242 119 MASTER 0 0 0 0 0 0 0 0 242 0 508 0 END SMILES for NP0028147 (silenorubicoside A)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])=O)C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0028147 (silenorubicoside A)InChI=1S/C79H122O41/c1-28-55(113-67-53(98)58(37(86)26-105-67)115-65-47(92)42(87)35(84)24-103-65)46(91)50(95)68(106-28)118-62-51(96)56(114-70-54(99)60(110-32(5)83)57(30(3)107-70)109-31(4)82)29(2)108-71(62)120-73(102)79-20-18-74(6,7)22-34(79)33-12-13-40-75(8)16-15-41(76(9,27-81)39(75)14-17-78(40,11)77(33,10)19-21-79)112-72-63(119-69-49(94)45(90)44(89)38(23-80)111-69)59(52(97)61(117-72)64(100)101)116-66-48(93)43(88)36(85)25-104-66/h12,27-30,34-63,65-72,80,84-99H,13-26H2,1-11H3,(H,100,101)/t28-,29+,30+,34-,35+,36+,37+,38+,39+,40-,41-,42-,43-,44+,45-,46-,47+,48+,49+,50+,51-,52-,53+,54+,55-,56+,57+,58-,59-,60+,61-,62+,63+,65-,66-,67-,68-,69-,70-,71-,72+,75-,76-,77+,78+,79-/m0/s1 3D Structure for NP0028147 (silenorubicoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C79H122O41 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1727.8040 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1726.74615 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aS,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4R,5R,6R)-4,5-bis(acetyloxy)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aS,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4R,5R,6R)-4,5-bis(acetyloxy)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])=O)C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C79H122O41/c1-28-55(113-67-53(98)58(37(86)26-105-67)115-65-47(92)42(87)35(84)24-103-65)46(91)50(95)68(106-28)118-62-51(96)56(114-70-54(99)60(110-32(5)83)57(30(3)107-70)109-31(4)82)29(2)108-71(62)120-73(102)79-20-18-74(6,7)22-34(79)33-12-13-40-75(8)16-15-41(76(9,27-81)39(75)14-17-78(40,11)77(33,10)19-21-79)112-72-63(119-69-49(94)45(90)44(89)38(23-80)111-69)59(52(97)61(117-72)64(100)101)116-66-48(93)43(88)36(85)25-104-66/h12,27-30,34-63,65-72,80,84-99H,13-26H2,1-11H3,(H,100,101)/t28-,29+,30+,34-,35+,36+,37+,38+,39+,40-,41-,42-,43-,44+,45-,46-,47+,48+,49+,50+,51-,52-,53+,54+,55-,56+,57+,58-,59-,60+,61-,62+,63+,65-,66-,67-,68-,69-,70-,71-,72+,75-,76-,77+,78+,79-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WYTIPUKCDZNVHI-LSBORQJYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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