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 27163  1  0  0  0  0
 28103  1  0  0  0  0
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 29165  1  0  0  0  0
 30106  1  0  0  0  0
 30166  1  0  0  0  0
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 31167  1  0  0  0  0
 32108  1  0  0  0  0
 32168  1  0  0  0  0
 33109  1  0  0  0  0
 33169  1  0  0  0  0
 34110  1  0  0  0  0
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 35111  1  0  0  0  0
 35171  1  0  0  0  0
 36112  1  0  0  0  0
 36172  1  0  0  0  0
 37113  1  0  0  0  0
 37173  1  0  0  0  0
 38115  1  0  0  0  0
 38174  1  0  0  0  0
 39117  1  0  0  0  0
 39175  1  0  0  0  0
 40119  1  0  0  0  0
 40176  1  0  0  0  0
 41120  1  0  0  0  0
 41177  1  0  0  0  0
 42122  1  0  0  0  0
 42178  1  0  0  0  0
 43124  1  0  0  0  0
 43179  1  0  0  0  0
 44126  1  0  0  0  0
 44180  1  0  0  0  0
 45127  1  0  0  0  0
 45181  1  0  0  0  0
 46128  1  0  0  0  0
 46182  1  0  0  0  0
 47129  1  0  0  0  0
 47183  1  0  0  0  0
 48130  1  0  0  0  0
 48184  1  0  0  0  0
 49131  1  0  0  0  0
 49185  1  0  0  0  0
 50132  1  0  0  0  0
 50186  1  0  0  0  0
 51133  1  0  0  0  0
 51187  1  0  0  0  0
 52134  1  0  0  0  0
 52188  1  0  0  0  0
 53 54  1  0  0  0  0
 53 57  1  0  0  0  0
 53135  1  0  0  0  0
 54 59  1  0  0  0  0
 54136  1  0  0  0  0
 55 56  1  0  0  0  0
 55 58  1  0  0  0  0
 55137  1  0  0  0  0
 56 60  1  0  0  0  0
 56138  1  0  0  0  0
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 57139  1  0  0  0  0
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 58140  1  0  0  0  0
 59 63  1  0  0  0  0
 59141  1  0  0  0  0
 60 64  1  0  0  0  0
 60142  1  0  0  0  0
 61143  1  0  0  0  0
 62144  1  0  0  0  0
 63145  1  0  0  0  0
 63146  1  0  0  0  0
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 64148  1  0  0  0  0
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 66 72  1  0  0  0  0
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 68 78  1  0  0  0  0
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 72 80  1  0  0  0  0
 72 94  2  0  0  0  0
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 76 92  1  0  0  0  0
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 78 86  1  0  0  0  0
 78101  2  0  0  0  0
 79 81  1  0  0  0  0
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 80 82  1  0  0  0  0
 80 98  2  0  0  0  0
 81100  2  0  0  0  0
 82102  2  0  0  0  0
 83 87  1  0  0  0  0
 84 88  1  0  0  0  0
 85 89  1  0  0  0  0
 85103  2  0  0  0  0
 86 90  1  0  0  0  0
 86104  2  0  0  0  0
 87 89  1  0  0  0  0
 87114  2  0  0  0  0
 88 90  1  0  0  0  0
 88116  2  0  0  0  0
 89110  2  0  0  0  0
 90113  2  0  0  0  0
 91105  1  0  0  0  0
 91121  2  0  0  0  0
 92118  1  0  0  0  0
 92123  2  0  0  0  0
 93106  1  0  0  0  0
 93149  1  0  0  0  0
 94107  1  0  0  0  0
 94150  1  0  0  0  0
 95108  1  0  0  0  0
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 96111  1  0  0  0  0
 96152  1  0  0  0  0
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 99119  1  0  0  0  0
 99153  1  0  0  0  0
100115  1  0  0  0  0
101120  1  0  0  0  0
101154  1  0  0  0  0
102117  1  0  0  0  0
103122  1  0  0  0  0
104124  1  0  0  0  0
105130  2  0  0  0  0
106109  2  0  0  0  0
107112  2  0  0  0  0
108115  2  0  0  0  0
110126  1  0  0  0  0
111117  2  0  0  0  0
113128  1  0  0  0  0
114127  1  0  0  0  0
114155  1  0  0  0  0
116129  1  0  0  0  0
116156  1  0  0  0  0
118125  2  0  0  0  0
118157  1  0  0  0  0
119122  2  0  0  0  0
120124  2  0  0  0  0
121133  1  0  0  0  0
121158  1  0  0  0  0
123131  1  0  0  0  0
123159  1  0  0  0  0
125132  1  0  0  0  0
126127  2  0  0  0  0
128129  2  0  0  0  0
130134  1  0  0  0  0
131132  2  0  0  0  0
133134  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16129732

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
4320

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
52

> <PUBCHEM_CACTVS_HBOND_DONOR>
29

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aMGDAAAAAACRVAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACCAAkIAAAiAEGiMgdJzaGNRqieWOl4BUPuYfK7PzOoQABCAAYQABCAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl) 2-[5-[(7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl)oxycarbonyl]-2,3-dihydroxy-phenoxy]-3,4,5-trihydroxy-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[5-[(7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl)oxy-oxomethyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid (7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0<SUP>2,19</SUP>.0<SUP>5,10</SUP>.0<SUP>11,16</SUP>.0<SUP>26,31</SUP>.0<SUP>32,37</SUP>]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl) 2-[5-[(7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0<SUP>2,19</SUP>.0<SUP>5,10</SUP>.0<SUP>11,16</SUP>.0<SUP>26,31</SUP>.0<SUP>32,37</SUP>]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl)oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
(7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl) 2-[5-[(7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl)oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[7,8,9,12,13,14,28,29,30,33,34,35-dodecakis(oxidanyl)-4,17,25,38-tetrakis(oxidanylidene)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[7,8,9,12,13,14,28,29,30,33,34,35-dodecakis(oxidanyl)-4,17,25,38-tetrakis(oxidanylidene)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxycarbonyl]-2,3-bis(oxidanyl)phenoxy]-3,4,5-tris(oxidanyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[5-[(7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraketo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl)oxycarbonyl]-2,3-dihydroxy-phenoxy]-3,4,5-trihydroxy-benzoic acid (7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraketo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)50(98)59(107)41(19)43-21(78(119)131-69)9-31(90)52(100)61(43)109)65-35(125-81)12-122-72(113)15-3-25(84)46(94)55(103)37(15)39-17(74(115)127-65)5-27(86)48(96)57(39)105)2-34(45(24)93)124-64-23(11-33(92)54(102)63(64)111)80(121)134-82-70-68(130-77(118)20-8-30(89)51(99)60(108)42(20)44-22(79(120)132-70)10-32(91)53(101)62(44)110)66-36(126-82)13-123-73(114)16-4-26(85)47(95)56(104)38(16)40-18(75(116)128-66)6-28(87)49(97)58(40)106/h1-11,35-36,65-70,81-111H,12-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
BZAFROBDXRJYTQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
1870.1581119

> <PUBCHEM_MOLECULAR_FORMULA>
C82H54O52

> <PUBCHEM_MOLECULAR_WEIGHT>
1871.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)OC6C7C(C8C(O6)COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)OC6C7C(C8C(O6)COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
877

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1870.1581119

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
134

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
62  10  3
100  115  8
101  120  8
102  117  8
103  122  8
104  124  8
105  130  8
106  109  8
107  112  8
108  115  8
110  126  8
111  117  8
113  128  8
114  127  8
116  129  8
118  125  8
119  122  8
120  124  8
121  133  8
123  131  8
125  132  8
126  127  8
128  129  8
130  134  8
131  132  8
133  134  8
53  3  3
55  4  3
54  5  3
59  63  3
56  6  3
60  64  3
57  7  3
71  79  8
71  93  8
72  80  8
72  94  8
73  81  8
73  95  8
75  82  8
75  96  8
77  85  8
77  99  8
78  101  8
78  86  8
79  97  8
58  8  3
80  98  8
81  100  8
82  102  8
85  103  8
86  104  8
87  114  8
87  89  8
88  116  8
88  90  8
89  110  8
61  9  3
90  113  8
91  105  8
91  121  8
92  118  8
92  123  8
93  106  8
94  107  8
95  108  8
96  111  8
97  109  8
98  112  8
99  119  8

$$$$
