Showing NP-Card for Acarviostatin II23 (NP0007442)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 04:19:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:57:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007442 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Acarviostatin II23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Acarviostatin II23 belongs to the class of organic compounds known as polysaccharides. Polysaccharides are compounds containing more than ten saccharide units. Acarviostatin II23 is found in Streptomyces coelicoflavus and Streptomyces coelicoflavus ZG0656. Acarviostatin II23 was first documented in 2008 (PMID: 18054350). Based on a literature review very few articles have been published on Acarviostatin II23. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007442 (Acarviostatin II23)
Mrv1652307012119513D
234243 0 0 0 0 999 V2000
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M END
3D MOL for NP0007442 (Acarviostatin II23)
RDKit 3D
234243 0 0 0 0 0 0 0 0999 V2000
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120234 1 0
M END
3D SDF for NP0007442 (Acarviostatin II23)
Mrv1652307012119513D
234243 0 0 0 0 999 V2000
0.9315 -3.2972 3.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4948 -2.2265 4.9297 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.0102 7.4869 -1.8192 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.5951 9.2422 -2.1912 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5404 9.9654 -1.4070 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.6660 5.4114 -0.6336 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2977 5.5510 -0.8444 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.5509 1.3367 3.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8999 0.6548 2.5131 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2614 1.2263 2.1322 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.7647 -0.3358 -3.6851 C 0 0 1 0 0 0 0 0 0 0 0 0
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15 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
28 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
35 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
42 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
48 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 2 0 0 0 0
46 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
39 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
32 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
25 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
18 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
11 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
4 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
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96 97 1 0 0 0 0
97 98 1 0 0 0 0
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97100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
104107 1 0 0 0 0
107108 1 0 0 0 0
107109 1 0 0 0 0
109110 1 0 0 0 0
109111 1 0 0 0 0
111112 1 0 0 0 0
100113 1 0 0 0 0
113114 1 0 0 0 0
113115 1 0 0 0 0
115116 1 0 0 0 0
93117 1 0 0 0 0
117118 1 0 0 0 0
117119 1 0 0 0 0
119120 1 0 0 0 0
86 2 1 0 0 0 0
119 88 1 0 0 0 0
80 6 1 0 0 0 0
115 95 1 0 0 0 0
76 13 1 0 0 0 0
111102 1 0 0 0 0
72 20 1 0 0 0 0
69 27 1 0 0 0 0
65 34 1 0 0 0 0
61 41 1 0 0 0 0
1121 1 0 0 0 0
1122 1 0 0 0 0
1123 1 0 0 0 0
2124 1 6 0 0 0
4125 1 6 0 0 0
6126 1 6 0 0 0
7127 1 1 0 0 0
8128 1 0 0 0 0
8129 1 0 0 0 0
9130 1 0 0 0 0
11131 1 6 0 0 0
13132 1 1 0 0 0
14133 1 6 0 0 0
15134 1 0 0 0 0
15135 1 0 0 0 0
16136 1 0 0 0 0
18137 1 1 0 0 0
19138 1 0 0 0 0
20139 1 6 0 0 0
21140 1 1 0 0 0
22141 1 0 0 0 0
23142 1 6 0 0 0
24143 1 0 0 0 0
25144 1 6 0 0 0
27145 1 6 0 0 0
28146 1 1 0 0 0
29147 1 0 0 0 0
29148 1 0 0 0 0
30149 1 0 0 0 0
32150 1 1 0 0 0
34151 1 1 0 0 0
35152 1 6 0 0 0
36153 1 0 0 0 0
36154 1 0 0 0 0
37155 1 0 0 0 0
39156 1 1 0 0 0
41157 1 1 0 0 0
42158 1 6 0 0 0
43159 1 0 0 0 0
43160 1 0 0 0 0
44161 1 0 0 0 0
46162 1 1 0 0 0
48163 1 1 0 0 0
49164 1 6 0 0 0
50165 1 0 0 0 0
51166 1 0 0 0 0
51167 1 0 0 0 0
52168 1 0 0 0 0
53169 1 1 0 0 0
54170 1 0 0 0 0
55171 1 6 0 0 0
56172 1 0 0 0 0
57173 1 0 0 0 0
59174 1 1 0 0 0
60175 1 0 0 0 0
61176 1 6 0 0 0
62177 1 0 0 0 0
63178 1 1 0 0 0
64179 1 0 0 0 0
65180 1 6 0 0 0
66181 1 0 0 0 0
67182 1 6 0 0 0
68183 1 0 0 0 0
69184 1 1 0 0 0
70185 1 0 0 0 0
72186 1 1 0 0 0
73187 1 0 0 0 0
73188 1 0 0 0 0
73189 1 0 0 0 0
74190 1 6 0 0 0
75191 1 0 0 0 0
76192 1 6 0 0 0
77193 1 0 0 0 0
78194 1 6 0 0 0
79195 1 0 0 0 0
80196 1 1 0 0 0
81197 1 0 0 0 0
82198 1 6 0 0 0
83199 1 0 0 0 0
84200 1 1 0 0 0
85201 1 0 0 0 0
86202 1 6 0 0 0
87203 1 0 0 0 0
88204 1 1 0 0 0
90205 1 1 0 0 0
91206 1 0 0 0 0
91207 1 0 0 0 0
92208 1 0 0 0 0
93209 1 6 0 0 0
95210 1 1 0 0 0
97211 1 6 0 0 0
98212 1 0 0 0 0
98213 1 0 0 0 0
99214 1 0 0 0 0
100215 1 6 0 0 0
102216 1 6 0 0 0
104217 1 1 0 0 0
105218 1 0 0 0 0
105219 1 0 0 0 0
106220 1 0 0 0 0
107221 1 6 0 0 0
108222 1 0 0 0 0
109223 1 6 0 0 0
110224 1 0 0 0 0
111225 1 6 0 0 0
112226 1 0 0 0 0
113227 1 1 0 0 0
114228 1 0 0 0 0
115229 1 6 0 0 0
116230 1 0 0 0 0
117231 1 1 0 0 0
118232 1 0 0 0 0
119233 1 6 0 0 0
120234 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007442
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])[C@@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])[C@@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]9([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]%10([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%10([H])O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])=O
> <INCHI_IDENTIFIER>
InChI=1S/C66H114N2O52/c1-13-25(68-58-40(94)33(87)51(19(7-73)106-58)117-64-47(101)37(91)54(23(11-77)111-64)118-61-43(97)31(85)28(82)17(5-71)107-61)29(83)41(95)59(103-13)114-52-20(8-74)109-63(45(99)35(52)89)116-50-18(6-72)105-57(39(93)32(50)86)67-26-14(2)104-60(42(96)30(26)84)115-53-21(9-75)110-65(46(100)36(53)90)120-56-24(12-78)112-66(48(102)38(56)92)119-55-22(10-76)108-62(44(98)34(55)88)113-49(16(80)4-70)27(81)15(79)3-69/h3,13-68,70-102H,4-12H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32-,33-,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-,64-,65-,66-/m1/s1
> <INCHI_KEY>
VCKFKTRIRNBFEC-WFCRTWKASA-N
> <FORMULA>
C66H114N2O52
> <MOLECULAR_WEIGHT>
1767.6
> <EXACT_MASS>
1766.633761919
> <JCHEM_ACCEPTOR_COUNT>
54
> <JCHEM_ATOM_COUNT>
234
> <JCHEM_AVERAGE_POLARIZABILITY>
166.33328180773745
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
35
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4R,5R)-4-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal
> <ALOGPS_LOGP>
-2.11
> <JCHEM_LOGP>
-19.817752899666665
> <ALOGPS_LOGS>
-0.97
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.974859188314735
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.594651765911088
> <JCHEM_PKA_STRONGEST_BASIC>
7.035379336973706
> <JCHEM_POLAR_SURFACE_AREA>
874.8600000000005
> <JCHEM_REFRACTIVITY>
361.7529999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.90e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R)-4-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007442 (Acarviostatin II23)
RDKit 3D
234243 0 0 0 0 0 0 0 0999 V2000
0.9315 -3.2972 3.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4948 -2.2265 4.9297 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1472 -2.7848 6.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7087 -3.8113 6.5926 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0324 -4.5034 7.5136 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6103 -5.6656 6.9728 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0737 -5.7223 7.2843 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8868 -4.5782 6.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1544 -4.6727 7.4004 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6414 -6.9786 6.9758 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8140 -7.4836 5.9053 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5465 -8.2841 5.0332 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9469 -7.4634 3.9351 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3960 -7.4394 3.6796 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2275 -7.0272 4.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5988 -7.0591 4.5337 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6767 -6.5027 2.6700 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5772 -5.8070 2.2307 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7918 -4.5981 1.6039 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2888 -4.2973 0.3638 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6827 -4.6437 -0.0324 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7682 -5.9541 -0.4818 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1345 -3.7682 -1.2162 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4926 -4.0791 -1.4516 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9016 -2.3552 -1.0204 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9047 -1.4273 -1.3113 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3981 -0.2870 -1.8623 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0270 0.9233 -1.2635 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4521 1.2312 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0874 2.3102 0.6943 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8310 2.0598 -2.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6381 1.9039 -2.7853 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0683 3.0810 -3.2625 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0081 3.4829 -2.5065 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9977 4.9410 -2.2325 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3834 5.2842 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6151 4.7413 -0.4788 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7543 5.5257 -2.5703 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7186 5.0100 -1.7749 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5105 5.4399 -2.2894 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1741 6.3519 -1.4677 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6645 7.4628 -2.2994 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4701 8.5112 -2.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1256 9.5003 -3.2851 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7777 8.1180 -1.9224 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7399 7.5603 -1.1750 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0102 7.4869 -1.8192 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9608 8.2847 -1.2471 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5951 9.2422 -2.1912 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5404 9.9654 -1.4070 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6506 10.2612 -2.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7588 9.6048 -3.6118 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0513 7.4949 -0.5575 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9853 8.3781 -0.0332 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7438 6.4850 -1.4032 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4753 7.0559 -2.4444 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6796 5.6367 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3410 5.0046 0.3758 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5367 6.2676 -0.5036 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6660 5.4114 -0.6336 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2977 5.5510 -0.8444 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7330 5.0125 0.3455 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7197 3.5148 -1.8339 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4839 2.9352 -2.0445 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6240 3.1520 -3.0562 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4177 1.8118 -3.2779 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8190 0.9388 -3.8895 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3380 1.4903 -5.0509 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6607 -0.2333 -3.3806 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1852 -1.3736 -4.0147 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3693 -2.1584 0.2821 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1130 -2.7439 0.2324 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2607 -2.4210 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6082 -6.7727 1.5835 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1816 -7.4216 0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2153 -7.7945 2.6591 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8616 -7.6068 2.9069 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6437 -8.0649 6.5808 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1481 -9.0434 7.4801 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0469 -6.9686 7.4860 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3104 -7.0210 7.5599 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9806 -3.2053 6.9645 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4145 -3.4609 8.2703 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9457 -1.7259 6.8017 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1902 -1.1968 7.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5610 -1.2830 5.3642 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4172 0.0693 5.2654 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3306 0.9742 4.2578 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5509 1.3367 3.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8999 0.6548 2.5131 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2614 1.2263 2.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8582 0.6952 1.0566 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 0.6833 1.3969 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2624 -0.2137 0.4224 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2882 0.3072 -0.8865 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4960 0.1322 -1.4615 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6751 0.4546 -2.7529 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5886 1.9196 -3.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3397 2.3975 -2.8394 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7647 -0.3358 -3.6851 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4590 -1.3141 -4.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5760 -1.1129 -5.7363 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9435 -0.9636 -5.9697 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4161 -1.4902 -7.1269 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6217 -0.6195 -7.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5822 -0.6641 -6.5075 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4636 -1.5033 -8.2693 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0889 -2.2218 -9.3169 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2191 -2.3076 -7.9312 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1021 -1.7232 -8.5293 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1039 -2.3631 -6.4311 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8918 -3.4224 -5.9766 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5977 -0.9286 -2.9918 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4224 -0.8411 -3.7972 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2262 -0.4243 -1.6534 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7657 -1.5523 -0.9054 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5600 0.1930 2.0152 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4214 0.4974 1.0744 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 0.9972 3.2398 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9706 0.6773 3.7635 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0007442 (Acarviostatin II23)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 0.932 -3.297 3.985 0.00 0.00 C+0 HETATM 2 C UNK 0 0.495 -2.227 4.930 0.00 0.00 C+0 HETATM 3 O UNK 0 -0.147 -2.785 6.074 0.00 0.00 O+0 HETATM 4 C UNK 0 0.709 -3.811 6.593 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.032 -4.503 7.514 0.00 0.00 O+0 HETATM 6 C UNK 0 -0.610 -5.666 6.973 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.074 -5.722 7.284 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.887 -4.578 6.789 0.00 0.00 C+0 HETATM 9 O UNK 0 -4.154 -4.673 7.400 0.00 0.00 O+0 HETATM 10 O UNK 0 -2.641 -6.979 6.976 0.00 0.00 O+0 HETATM 11 C UNK 0 -1.814 -7.484 5.905 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.547 -8.284 5.033 0.00 0.00 O+0 HETATM 13 C UNK 0 -2.947 -7.463 3.935 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.396 -7.439 3.680 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.228 -7.027 4.876 0.00 0.00 C+0 HETATM 16 O UNK 0 -6.599 -7.059 4.534 0.00 0.00 O+0 HETATM 17 O UNK 0 -4.677 -6.503 2.670 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.577 -5.807 2.231 0.00 0.00 C+0 HETATM 19 N UNK 0 -3.792 -4.598 1.604 0.00 0.00 N+0 HETATM 20 C UNK 0 -4.289 -4.297 0.364 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.683 -4.644 -0.032 0.00 0.00 C+0 HETATM 22 O UNK 0 -5.768 -5.954 -0.482 0.00 0.00 O+0 HETATM 23 C UNK 0 -6.135 -3.768 -1.216 0.00 0.00 C+0 HETATM 24 O UNK 0 -7.493 -4.079 -1.452 0.00 0.00 O+0 HETATM 25 C UNK 0 -5.902 -2.355 -1.020 0.00 0.00 C+0 HETATM 26 O UNK 0 -6.905 -1.427 -1.311 0.00 0.00 O+0 HETATM 27 C UNK 0 -6.398 -0.287 -1.862 0.00 0.00 C+0 HETATM 28 C UNK 0 -7.027 0.923 -1.264 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.452 1.231 0.093 0.00 0.00 C+0 HETATM 30 O UNK 0 -7.087 2.310 0.694 0.00 0.00 O+0 HETATM 31 O UNK 0 -6.831 2.060 -2.079 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.638 1.904 -2.785 0.00 0.00 C+0 HETATM 33 O UNK 0 -5.068 3.081 -3.263 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.008 3.483 -2.506 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.998 4.941 -2.232 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.383 5.284 -0.807 0.00 0.00 C+0 HETATM 37 O UNK 0 -5.615 4.741 -0.479 0.00 0.00 O+0 HETATM 38 O UNK 0 -2.754 5.526 -2.570 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.719 5.010 -1.775 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.510 5.440 -2.289 0.00 0.00 O+0 HETATM 41 C UNK 0 0.174 6.352 -1.468 0.00 0.00 C+0 HETATM 42 C UNK 0 0.665 7.463 -2.299 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.470 8.511 -2.354 0.00 0.00 C+0 HETATM 44 O UNK 0 -0.126 9.500 -3.285 0.00 0.00 O+0 HETATM 45 O UNK 0 1.778 8.118 -1.922 0.00 0.00 O+0 HETATM 46 C UNK 0 2.740 7.560 -1.175 0.00 0.00 C+0 HETATM 47 O UNK 0 4.010 7.487 -1.819 0.00 0.00 O+0 HETATM 48 C UNK 0 4.961 8.285 -1.247 0.00 0.00 C+0 HETATM 49 C UNK 0 5.595 9.242 -2.191 0.00 0.00 C+0 HETATM 50 O UNK 0 6.540 9.965 -1.407 0.00 0.00 O+0 HETATM 51 C UNK 0 4.651 10.261 -2.801 0.00 0.00 C+0 HETATM 52 O UNK 0 3.759 9.605 -3.612 0.00 0.00 O+0 HETATM 53 C UNK 0 6.051 7.495 -0.558 0.00 0.00 C+0 HETATM 54 O UNK 0 6.985 8.378 -0.033 0.00 0.00 O+0 HETATM 55 C UNK 0 6.744 6.485 -1.403 0.00 0.00 C+0 HETATM 56 O UNK 0 7.475 7.056 -2.444 0.00 0.00 O+0 HETATM 57 C UNK 0 7.680 5.637 -0.609 0.00 0.00 C+0 HETATM 58 O UNK 0 7.341 5.005 0.376 0.00 0.00 O+0 HETATM 59 C UNK 0 2.537 6.268 -0.504 0.00 0.00 C+0 HETATM 60 O UNK 0 3.666 5.411 -0.634 0.00 0.00 O+0 HETATM 61 C UNK 0 1.298 5.551 -0.844 0.00 0.00 C+0 HETATM 62 O UNK 0 0.733 5.013 0.346 0.00 0.00 O+0 HETATM 63 C UNK 0 -1.720 3.515 -1.834 0.00 0.00 C+0 HETATM 64 O UNK 0 -0.484 2.935 -2.045 0.00 0.00 O+0 HETATM 65 C UNK 0 -2.624 3.152 -3.056 0.00 0.00 C+0 HETATM 66 O UNK 0 -2.418 1.812 -3.278 0.00 0.00 O+0 HETATM 67 C UNK 0 -5.819 0.939 -3.890 0.00 0.00 C+0 HETATM 68 O UNK 0 -6.338 1.490 -5.051 0.00 0.00 O+0 HETATM 69 C UNK 0 -6.661 -0.233 -3.381 0.00 0.00 C+0 HETATM 70 O UNK 0 -6.185 -1.374 -4.015 0.00 0.00 O+0 HETATM 71 O UNK 0 -5.369 -2.158 0.282 0.00 0.00 O+0 HETATM 72 C UNK 0 -4.113 -2.744 0.232 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.261 -2.421 -0.941 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.608 -6.773 1.583 0.00 0.00 C+0 HETATM 75 O UNK 0 -3.182 -7.422 0.489 0.00 0.00 O+0 HETATM 76 C UNK 0 -2.215 -7.795 2.659 0.00 0.00 C+0 HETATM 77 O UNK 0 -0.862 -7.607 2.907 0.00 0.00 O+0 HETATM 78 C UNK 0 -0.644 -8.065 6.581 0.00 0.00 C+0 HETATM 79 O UNK 0 -1.148 -9.043 7.480 0.00 0.00 O+0 HETATM 80 C UNK 0 -0.047 -6.969 7.486 0.00 0.00 C+0 HETATM 81 O UNK 0 1.310 -7.021 7.560 0.00 0.00 O+0 HETATM 82 C UNK 0 1.981 -3.205 6.965 0.00 0.00 C+0 HETATM 83 O UNK 0 2.414 -3.461 8.270 0.00 0.00 O+0 HETATM 84 C UNK 0 1.946 -1.726 6.802 0.00 0.00 C+0 HETATM 85 O UNK 0 3.190 -1.197 7.079 0.00 0.00 O+0 HETATM 86 C UNK 0 1.561 -1.283 5.364 0.00 0.00 C+0 HETATM 87 N UNK 0 1.417 0.069 5.265 0.00 0.00 N+0 HETATM 88 C UNK 0 1.331 0.974 4.258 0.00 0.00 C+0 HETATM 89 O UNK 0 2.551 1.337 3.650 0.00 0.00 O+0 HETATM 90 C UNK 0 2.900 0.655 2.513 0.00 0.00 C+0 HETATM 91 C UNK 0 4.261 1.226 2.132 0.00 0.00 C+0 HETATM 92 O UNK 0 4.858 0.695 1.057 0.00 0.00 O+0 HETATM 93 C UNK 0 1.900 0.683 1.397 0.00 0.00 C+0 HETATM 94 O UNK 0 2.262 -0.214 0.422 0.00 0.00 O+0 HETATM 95 C UNK 0 2.288 0.307 -0.887 0.00 0.00 C+0 HETATM 96 O UNK 0 3.496 0.132 -1.462 0.00 0.00 O+0 HETATM 97 C UNK 0 3.675 0.455 -2.753 0.00 0.00 C+0 HETATM 98 C UNK 0 3.589 1.920 -3.105 0.00 0.00 C+0 HETATM 99 O UNK 0 2.340 2.397 -2.839 0.00 0.00 O+0 HETATM 100 C UNK 0 2.765 -0.336 -3.685 0.00 0.00 C+0 HETATM 101 O UNK 0 3.459 -1.314 -4.369 0.00 0.00 O+0 HETATM 102 C UNK 0 3.576 -1.113 -5.736 0.00 0.00 C+0 HETATM 103 O UNK 0 4.944 -0.964 -5.970 0.00 0.00 O+0 HETATM 104 C UNK 0 5.416 -1.490 -7.127 0.00 0.00 C+0 HETATM 105 C UNK 0 6.622 -0.620 -7.530 0.00 0.00 C+0 HETATM 106 O UNK 0 7.582 -0.664 -6.508 0.00 0.00 O+0 HETATM 107 C UNK 0 4.464 -1.503 -8.269 0.00 0.00 C+0 HETATM 108 O UNK 0 5.089 -2.222 -9.317 0.00 0.00 O+0 HETATM 109 C UNK 0 3.219 -2.308 -7.931 0.00 0.00 C+0 HETATM 110 O UNK 0 2.102 -1.723 -8.529 0.00 0.00 O+0 HETATM 111 C UNK 0 3.104 -2.363 -6.431 0.00 0.00 C+0 HETATM 112 O UNK 0 3.892 -3.422 -5.977 0.00 0.00 O+0 HETATM 113 C UNK 0 1.598 -0.929 -2.992 0.00 0.00 C+0 HETATM 114 O UNK 0 0.422 -0.841 -3.797 0.00 0.00 O+0 HETATM 115 C UNK 0 1.226 -0.424 -1.653 0.00 0.00 C+0 HETATM 116 O UNK 0 0.766 -1.552 -0.905 0.00 0.00 O+0 HETATM 117 C UNK 0 0.560 0.193 2.015 0.00 0.00 C+0 HETATM 118 O UNK 0 -0.421 0.497 1.074 0.00 0.00 O+0 HETATM 119 C UNK 0 0.241 0.997 3.240 0.00 0.00 C+0 HETATM 120 O UNK 0 -0.971 0.677 3.764 0.00 0.00 O+0 HETATM 121 H UNK 0 0.178 -4.132 3.921 0.00 0.00 H+0 HETATM 122 H UNK 0 0.998 -2.966 2.910 0.00 0.00 H+0 HETATM 123 H UNK 0 1.947 -3.652 4.217 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.316 -1.677 4.437 0.00 0.00 H+0 HETATM 125 H UNK 0 0.864 -4.520 5.708 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.335 -5.557 5.883 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.138 -5.682 8.415 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.446 -3.645 7.259 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.998 -4.489 5.715 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.154 -5.323 8.142 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.633 -6.506 5.357 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.617 -6.457 4.304 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.771 -8.450 3.395 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.096 -7.750 5.678 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.043 -5.964 5.166 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.755 -7.511 3.668 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.945 -5.483 3.169 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.648 -3.746 2.248 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.626 -4.721 -0.451 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.433 -4.403 0.769 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.370 -6.500 0.067 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.616 -4.150 -2.147 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.033 -4.108 -0.627 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.029 -1.973 -1.642 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.272 -0.346 -1.767 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.109 0.723 -1.133 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.375 1.483 0.001 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.486 0.347 0.769 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.538 2.744 1.368 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.960 1.464 -1.999 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.018 2.880 -1.553 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.740 5.495 -2.885 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.467 6.371 -0.640 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.650 4.903 -0.062 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.973 5.115 0.345 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.836 5.381 -0.736 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.519 6.697 -0.668 0.00 0.00 H+0 HETATM 158 H UNK 0 0.761 7.170 -3.396 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.427 8.036 -2.646 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.612 9.000 -1.376 0.00 0.00 H+0 HETATM 161 H UNK 0 0.822 9.376 -3.553 0.00 0.00 H+0 HETATM 162 H UNK 0 2.951 8.320 -0.335 0.00 0.00 H+0 HETATM 163 H UNK 0 4.506 8.900 -0.399 0.00 0.00 H+0 HETATM 164 H UNK 0 6.146 8.786 -3.007 0.00 0.00 H+0 HETATM 165 H UNK 0 7.443 9.858 -1.773 0.00 0.00 H+0 HETATM 166 H UNK 0 4.049 10.674 -1.944 0.00 0.00 H+0 HETATM 167 H UNK 0 5.228 11.045 -3.322 0.00 0.00 H+0 HETATM 168 H UNK 0 4.220 8.903 -4.141 0.00 0.00 H+0 HETATM 169 H UNK 0 5.643 6.953 0.342 0.00 0.00 H+0 HETATM 170 H UNK 0 6.702 8.662 0.861 0.00 0.00 H+0 HETATM 171 H UNK 0 6.032 5.775 -1.892 0.00 0.00 H+0 HETATM 172 H UNK 0 8.428 7.008 -2.220 0.00 0.00 H+0 HETATM 173 H UNK 0 8.712 5.555 -0.894 0.00 0.00 H+0 HETATM 174 H UNK 0 2.530 6.467 0.615 0.00 0.00 H+0 HETATM 175 H UNK 0 3.662 5.026 -1.558 0.00 0.00 H+0 HETATM 176 H UNK 0 1.573 4.660 -1.472 0.00 0.00 H+0 HETATM 177 H UNK 0 0.345 5.788 0.869 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.179 3.041 -0.947 0.00 0.00 H+0 HETATM 179 H UNK 0 0.002 2.892 -1.198 0.00 0.00 H+0 HETATM 180 H UNK 0 -2.333 3.844 -3.833 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.442 1.352 -2.380 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.797 0.501 -4.113 0.00 0.00 H+0 HETATM 183 H UNK 0 -7.307 1.605 -4.921 0.00 0.00 H+0 HETATM 184 H UNK 0 -7.707 0.007 -3.613 0.00 0.00 H+0 HETATM 185 H UNK 0 -5.479 -1.182 -4.676 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.575 -2.345 1.131 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.176 -2.685 -0.688 0.00 0.00 H+0 HETATM 188 H UNK 0 -3.199 -1.354 -1.200 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.436 -3.091 -1.840 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.692 -6.283 1.215 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.945 -7.012 -0.379 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.446 -8.827 2.314 0.00 0.00 H+0 HETATM 193 H UNK 0 -0.374 -7.159 2.182 0.00 0.00 H+0 HETATM 194 H UNK 0 0.104 -8.575 5.978 0.00 0.00 H+0 HETATM 195 H UNK 0 -1.683 -8.542 8.173 0.00 0.00 H+0 HETATM 196 H UNK 0 -0.462 -7.087 8.517 0.00 0.00 H+0 HETATM 197 H UNK 0 1.786 -7.459 6.820 0.00 0.00 H+0 HETATM 198 H UNK 0 2.836 -3.575 6.326 0.00 0.00 H+0 HETATM 199 H UNK 0 1.797 -3.174 8.958 0.00 0.00 H+0 HETATM 200 H UNK 0 1.187 -1.315 7.505 0.00 0.00 H+0 HETATM 201 H UNK 0 3.461 -0.445 6.515 0.00 0.00 H+0 HETATM 202 H UNK 0 2.491 -1.597 4.775 0.00 0.00 H+0 HETATM 203 H UNK 0 1.588 0.526 6.214 0.00 0.00 H+0 HETATM 204 H UNK 0 1.113 2.011 4.820 0.00 0.00 H+0 HETATM 205 H UNK 0 3.024 -0.420 2.797 0.00 0.00 H+0 HETATM 206 H UNK 0 4.144 2.347 2.090 0.00 0.00 H+0 HETATM 207 H UNK 0 4.906 1.061 3.029 0.00 0.00 H+0 HETATM 208 H UNK 0 5.663 1.192 0.803 0.00 0.00 H+0 HETATM 209 H UNK 0 1.738 1.699 0.997 0.00 0.00 H+0 HETATM 210 H UNK 0 1.978 1.399 -0.842 0.00 0.00 H+0 HETATM 211 H UNK 0 4.737 0.162 -3.033 0.00 0.00 H+0 HETATM 212 H UNK 0 4.399 2.514 -2.626 0.00 0.00 H+0 HETATM 213 H UNK 0 3.770 2.055 -4.210 0.00 0.00 H+0 HETATM 214 H UNK 0 1.896 2.799 -3.640 0.00 0.00 H+0 HETATM 215 H UNK 0 2.398 0.379 -4.441 0.00 0.00 H+0 HETATM 216 H UNK 0 3.084 -0.193 -6.085 0.00 0.00 H+0 HETATM 217 H UNK 0 5.770 -2.530 -6.964 0.00 0.00 H+0 HETATM 218 H UNK 0 7.016 -0.936 -8.506 0.00 0.00 H+0 HETATM 219 H UNK 0 6.236 0.418 -7.558 0.00 0.00 H+0 HETATM 220 H UNK 0 7.415 -1.502 -5.994 0.00 0.00 H+0 HETATM 221 H UNK 0 4.153 -0.503 -8.620 0.00 0.00 H+0 HETATM 222 H UNK 0 5.666 -1.647 -9.855 0.00 0.00 H+0 HETATM 223 H UNK 0 3.299 -3.367 -8.318 0.00 0.00 H+0 HETATM 224 H UNK 0 2.415 -0.974 -9.083 0.00 0.00 H+0 HETATM 225 H UNK 0 2.065 -2.636 -6.124 0.00 0.00 H+0 HETATM 226 H UNK 0 3.778 -4.254 -6.474 0.00 0.00 H+0 HETATM 227 H UNK 0 1.740 -2.054 -2.918 0.00 0.00 H+0 HETATM 228 H UNK 0 -0.262 -1.349 -3.299 0.00 0.00 H+0 HETATM 229 H UNK 0 0.356 0.285 -1.767 0.00 0.00 H+0 HETATM 230 H UNK 0 0.451 -2.220 -1.545 0.00 0.00 H+0 HETATM 231 H UNK 0 0.604 -0.875 2.140 0.00 0.00 H+0 HETATM 232 H UNK 0 -0.067 1.224 0.511 0.00 0.00 H+0 HETATM 233 H UNK 0 0.156 2.080 2.862 0.00 0.00 H+0 HETATM 234 H UNK 0 -1.500 0.147 3.126 0.00 0.00 H+0 CONECT 1 2 121 122 123 CONECT 2 1 3 86 124 CONECT 3 2 4 CONECT 4 3 5 82 125 CONECT 5 4 6 CONECT 6 5 7 80 126 CONECT 7 6 8 10 127 CONECT 8 7 9 128 129 CONECT 9 8 130 CONECT 10 7 11 CONECT 11 10 12 78 131 CONECT 12 11 13 CONECT 13 12 14 76 132 CONECT 14 13 15 17 133 CONECT 15 14 16 134 135 CONECT 16 15 136 CONECT 17 14 18 CONECT 18 17 19 74 137 CONECT 19 18 20 138 CONECT 20 19 21 72 139 CONECT 21 20 22 23 140 CONECT 22 21 141 CONECT 23 21 24 25 142 CONECT 24 23 143 CONECT 25 23 26 71 144 CONECT 26 25 27 CONECT 27 26 28 69 145 CONECT 28 27 29 31 146 CONECT 29 28 30 147 148 CONECT 30 29 149 CONECT 31 28 32 CONECT 32 31 33 67 150 CONECT 33 32 34 CONECT 34 33 35 65 151 CONECT 35 34 36 38 152 CONECT 36 35 37 153 154 CONECT 37 36 155 CONECT 38 35 39 CONECT 39 38 40 63 156 CONECT 40 39 41 CONECT 41 40 42 61 157 CONECT 42 41 43 45 158 CONECT 43 42 44 159 160 CONECT 44 43 161 CONECT 45 42 46 CONECT 46 45 47 59 162 CONECT 47 46 48 CONECT 48 47 49 53 163 CONECT 49 48 50 51 164 CONECT 50 49 165 CONECT 51 49 52 166 167 CONECT 52 51 168 CONECT 53 48 54 55 169 CONECT 54 53 170 CONECT 55 53 56 57 171 CONECT 56 55 172 CONECT 57 55 58 173 CONECT 58 57 CONECT 59 46 60 61 174 CONECT 60 59 175 CONECT 61 59 62 41 176 CONECT 62 61 177 CONECT 63 39 64 65 178 CONECT 64 63 179 CONECT 65 63 66 34 180 CONECT 66 65 181 CONECT 67 32 68 69 182 CONECT 68 67 183 CONECT 69 67 70 27 184 CONECT 70 69 185 CONECT 71 25 72 CONECT 72 71 73 20 186 CONECT 73 72 187 188 189 CONECT 74 18 75 76 190 CONECT 75 74 191 CONECT 76 74 77 13 192 CONECT 77 76 193 CONECT 78 11 79 80 194 CONECT 79 78 195 CONECT 80 78 81 6 196 CONECT 81 80 197 CONECT 82 4 83 84 198 CONECT 83 82 199 CONECT 84 82 85 86 200 CONECT 85 84 201 CONECT 86 84 87 2 202 CONECT 87 86 88 203 CONECT 88 87 89 119 204 CONECT 89 88 90 CONECT 90 89 91 93 205 CONECT 91 90 92 206 207 CONECT 92 91 208 CONECT 93 90 94 117 209 CONECT 94 93 95 CONECT 95 94 96 115 210 CONECT 96 95 97 CONECT 97 96 98 100 211 CONECT 98 97 99 212 213 CONECT 99 98 214 CONECT 100 97 101 113 215 CONECT 101 100 102 CONECT 102 101 103 111 216 CONECT 103 102 104 CONECT 104 103 105 107 217 CONECT 105 104 106 218 219 CONECT 106 105 220 CONECT 107 104 108 109 221 CONECT 108 107 222 CONECT 109 107 110 111 223 CONECT 110 109 224 CONECT 111 109 112 102 225 CONECT 112 111 226 CONECT 113 100 114 115 227 CONECT 114 113 228 CONECT 115 113 116 95 229 CONECT 116 115 230 CONECT 117 93 118 119 231 CONECT 118 117 232 CONECT 119 117 120 88 233 CONECT 120 119 234 CONECT 121 1 CONECT 122 1 CONECT 123 1 CONECT 124 2 CONECT 125 4 CONECT 126 6 CONECT 127 7 CONECT 128 8 CONECT 129 8 CONECT 130 9 CONECT 131 11 CONECT 132 13 CONECT 133 14 CONECT 134 15 CONECT 135 15 CONECT 136 16 CONECT 137 18 CONECT 138 19 CONECT 139 20 CONECT 140 21 CONECT 141 22 CONECT 142 23 CONECT 143 24 CONECT 144 25 CONECT 145 27 CONECT 146 28 CONECT 147 29 CONECT 148 29 CONECT 149 30 CONECT 150 32 CONECT 151 34 CONECT 152 35 CONECT 153 36 CONECT 154 36 CONECT 155 37 CONECT 156 39 CONECT 157 41 CONECT 158 42 CONECT 159 43 CONECT 160 43 CONECT 161 44 CONECT 162 46 CONECT 163 48 CONECT 164 49 CONECT 165 50 CONECT 166 51 CONECT 167 51 CONECT 168 52 CONECT 169 53 CONECT 170 54 CONECT 171 55 CONECT 172 56 CONECT 173 57 CONECT 174 59 CONECT 175 60 CONECT 176 61 CONECT 177 62 CONECT 178 63 CONECT 179 64 CONECT 180 65 CONECT 181 66 CONECT 182 67 CONECT 183 68 CONECT 184 69 CONECT 185 70 CONECT 186 72 CONECT 187 73 CONECT 188 73 CONECT 189 73 CONECT 190 74 CONECT 191 75 CONECT 192 76 CONECT 193 77 CONECT 194 78 CONECT 195 79 CONECT 196 80 CONECT 197 81 CONECT 198 82 CONECT 199 83 CONECT 200 84 CONECT 201 85 CONECT 202 86 CONECT 203 87 CONECT 204 88 CONECT 205 90 CONECT 206 91 CONECT 207 91 CONECT 208 92 CONECT 209 93 CONECT 210 95 CONECT 211 97 CONECT 212 98 CONECT 213 98 CONECT 214 99 CONECT 215 100 CONECT 216 102 CONECT 217 104 CONECT 218 105 CONECT 219 105 CONECT 220 106 CONECT 221 107 CONECT 222 108 CONECT 223 109 CONECT 224 110 CONECT 225 111 CONECT 226 112 CONECT 227 113 CONECT 228 114 CONECT 229 115 CONECT 230 116 CONECT 231 117 CONECT 232 118 CONECT 233 119 CONECT 234 120 MASTER 0 0 0 0 0 0 0 0 234 0 486 0 END SMILES for NP0007442 (Acarviostatin II23)[H]OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])[C@@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])[C@@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]9([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]%10([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%10([H])O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])=O INCHI for NP0007442 (Acarviostatin II23)InChI=1S/C66H114N2O52/c1-13-25(68-58-40(94)33(87)51(19(7-73)106-58)117-64-47(101)37(91)54(23(11-77)111-64)118-61-43(97)31(85)28(82)17(5-71)107-61)29(83)41(95)59(103-13)114-52-20(8-74)109-63(45(99)35(52)89)116-50-18(6-72)105-57(39(93)32(50)86)67-26-14(2)104-60(42(96)30(26)84)115-53-21(9-75)110-65(46(100)36(53)90)120-56-24(12-78)112-66(48(102)38(56)92)119-55-22(10-76)108-62(44(98)34(55)88)113-49(16(80)4-70)27(81)15(79)3-69/h3,13-68,70-102H,4-12H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32-,33-,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-,64-,65-,66-/m1/s1 3D Structure for NP0007442 (Acarviostatin II23) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C66H114N2O52 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1767.6000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1766.63376 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4R,5R)-4-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4R,5R)-4-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](N[C@@H]4[C@@H](C)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H114N2O52/c1-13-25(68-58-40(94)33(87)51(19(7-73)106-58)117-64-47(101)37(91)54(23(11-77)111-64)118-61-43(97)31(85)28(82)17(5-71)107-61)29(83)41(95)59(103-13)114-52-20(8-74)109-63(45(99)35(52)89)116-50-18(6-72)105-57(39(93)32(50)86)67-26-14(2)104-60(42(96)30(26)84)115-53-21(9-75)110-65(46(100)36(53)90)120-56-24(12-78)112-66(48(102)38(56)92)119-55-22(10-76)108-62(44(98)34(55)88)113-49(16(80)4-70)27(81)15(79)3-69/h3,13-68,70-102H,4-12H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32-,33-,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-,64-,65-,66-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VCKFKTRIRNBFEC-WFCRTWKASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polysaccharides. Polysaccharides are compounds containing more than ten saccharide units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polysaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polysaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA011237 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78437597 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586218 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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