PC-Compounds ::= { { id { id cid 439207 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 55, 56, 56 }, aid2 { 28, 31, 27, 38, 31, 33, 34, 37, 37, 39, 32, 45, 38, 46, 29, 86, 30, 87, 42, 50, 45, 52, 35, 92, 36, 93, 40, 96, 41, 97, 43, 98, 44, 99, 47, 100, 48, 101, 49, 102, 50, 104, 51, 103, 53, 105, 54, 106, 55, 107, 56, 108, 28, 29, 57, 34, 58, 30, 59, 31, 60, 61, 35, 39, 62, 40, 42, 63, 64, 65, 36, 66, 37, 67, 68, 41, 69, 53, 70, 47, 71, 43, 72, 54, 73, 44, 74, 46, 75, 48, 76, 55, 77, 50, 78, 49, 79, 51, 80, 81, 52, 82, 56, 83, 84, 85, 88, 89, 90, 91, 94, 95 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 27, above 2, top 29, bottom 28, below 57, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 1, top 27, bottom 34, below 58, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 8, top 27, bottom 30, below 59, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 9, top 31, bottom 29, below 60, parity counterclockwise, type tetrahedral }, tetrahedral { center 31, above 1, top 30, bottom 3, below 61, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 6, top 35, bottom 39, below 62, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 3, top 40, bottom 42, below 63, parity clockwise, type tetrahedral }, tetrahedral { center 35, above 12, top 32, bottom 36, below 66, parity clockwise, type tetrahedral }, tetrahedral { center 36, above 13, top 37, bottom 35, below 67, parity counterclockwise, type tetrahedral }, tetrahedral { center 37, above 4, top 5, bottom 36, below 68, parity clockwise, type tetrahedral }, tetrahedral { center 38, above 2, top 7, bottom 41, below 69, parity clockwise, type tetrahedral }, tetrahedral { center 39, above 5, top 32, bottom 53, below 70, parity clockwise, type tetrahedral }, tetrahedral { center 40, above 14, top 33, bottom 47, below 71, parity clockwise, type tetrahedral }, tetrahedral { center 41, above 15, top 38, bottom 43, below 72, parity clockwise, type tetrahedral }, tetrahedral { center 42, above 10, top 33, bottom 54, below 73, parity clockwise, type tetrahedral }, tetrahedral { center 43, above 16, top 44, bottom 41, below 74, parity counterclockwise, type tetrahedral }, tetrahedral { center 44, above 17, top 43, bottom 46, below 75, parity clockwise, type tetrahedral }, tetrahedral { center 45, above 6, top 11, bottom 48, below 76, parity clockwise, type tetrahedral }, tetrahedral { center 46, above 7, top 44, bottom 55, below 77, parity clockwise, type tetrahedral }, tetrahedral { center 47, above 18, top 50, bottom 40, below 78, parity counterclockwise, type tetrahedral }, tetrahedral { center 48, above 19, top 45, bottom 49, below 79, parity clockwise, type tetrahedral }, tetrahedral { center 49, above 20, top 51, bottom 48, below 80, parity counterclockwise, type tetrahedral }, tetrahedral { center 50, above 10, top 47, bottom 21, below 81, parity counterclockwise, type tetrahedral }, tetrahedral { center 51, above 22, top 49, bottom 52, below 82, parity clockwise, type tetrahedral }, tetrahedral { center 52, above 11, top 51, bottom 56, below 83, parity clockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108 }, conformers { { x { { 111972, 10, -4 }, { 94651, 10, -4 }, { 129292, 10, -4 }, { 94651, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 129292, 10, -4 }, { 120632, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 146613, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 146613, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 129292, 10, -4 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 3403, 10, -3 }, { 103312, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 120632, 10, -4 }, { 68671, 10, -4 }, { 129292, 10, -4 }, { 94651, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 68671, 10, -4 }, { 137953, 10, -4 }, { 85991, 10, -4 }, { 120632, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 5135, 10, -3 }, { 103312, 10, -4 }, { 137953, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 129292, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 111972, 10, -4 }, { 111972, 10, -4 }, { 4269, 10, -3 }, { 97942, 10, -4 }, { 103312, 10, -4 }, { 106603, 10, -4 }, { 120632, 10, -4 }, { 126002, 10, -4 }, { 63301, 10, -4 }, { 134662, 10, -4 }, { 92531, 10, -4 }, { 88546, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 89282, 10, -4 }, { 68671, 10, -4 }, { 137953, 10, -4 }, { 80622, 10, -4 }, { 115263, 10, -4 }, { 85991, 10, -4 }, { 100021, 10, -4 }, { 5135, 10, -3 }, { 108681, 10, -4 }, { 143322, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 134662, 10, -4 }, { 3403, 10, -3 }, { 48059, 10, -4 }, { 53905, 10, -4 }, { 5789, 10, -3 }, { 117341, 10, -4 }, { 129292, 10, -4 }, { 115957, 10, -4 }, { 107987, 10, -4 }, { 114092, 10, -4 }, { 118078, 10, -4 }, { 827, 10, -2 }, { 100021, 10, -4 }, { 48796, 10, -4 }, { 4481, 10, -3 }, { 151982, 10, -4 }, { 71962, 10, -4 }, { 77331, 10, -4 }, { 89282, 10, -4 }, { 146613, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 123923, 10, -4 }, { 6538, 10, -3 }, { 103312, 10, -4 }, { 117341, 10, -4 }, { 3403, 10, -3 } }, y { { -1, 10, 0 }, { 1, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { -4, 10, 0 }, { 25, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { -35, 10, -1 }, { -25, 10, -1 }, { -5, 10, 0 }, { -4, 10, 0 }, { -2, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 5, 10, 0 }, { -4, 10, 0 }, { -5, 10, 0 }, { -4, 10, 0 }, { -5, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { 5, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { -4, 10, 0 }, { -35, 10, -1 }, { -25, 10, -1 }, { 2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { 25, 10, -1 }, { -25, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { -35, 10, -1 }, { 35, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { -35, 10, -1 }, { -4, 10, 0 }, { -25, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { 4, 10, 0 }, { -1, 10, 0 }, { 19, 10, -2 }, { -112, 10, -2 }, { 131, 10, -2 }, { 112, 10, -2 }, { -19, 10, -2 }, { -319, 10, -2 }, { -169, 10, -2 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { -431, 10, -2 }, { -412, 10, -2 }, { -188, 10, -2 }, { 169, 10, -2 }, { -188, 10, -2 }, { -188, 10, -2 }, { 281, 10, -2 }, { -281, 10, -2 }, { 412, 10, -2 }, { 431, 10, -2 }, { -412, 10, -2 }, { 319, 10, -2 }, { -319, 10, -2 }, { -431, 10, -2 }, { -319, 10, -2 }, { -431, 10, -2 }, { -188, 10, -2 }, { -169, 10, -2 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { 231, 10, -2 }, { 162, 10, -2 }, { -1525, 10, -3 }, { -1525, 10, -3 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { -531, 10, -2 }, { -369, 10, -2 }, { -11077, 10, -4 }, { -4174, 10, -4 }, { -231, 10, -2 }, { 231, 10, -2 }, { 462, 10, -2 }, { 531, 10, -2 }, { -462, 10, -2 }, { -531, 10, -2 }, { -369, 10, -2 }, { -231, 10, -2 }, { -531, 10, -2 }, { -69, 10, -2 }, { -312, 10, -2 }, { 531, 10, -2 }, { 12, 10, -2 } }, style { annotation { wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up }, aid1 { 27, 28, 29, 30, 31, 32, 33, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, aid2 { 2, 34, 8, 9, 3, 6, 3, 12, 13, 4, 2, 53, 14, 15, 54, 16, 17, 6, 55, 18, 19, 20, 21, 22, 56 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 121, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 26 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 17 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 13 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F0783E000000000000000000000000000000000000002448 91224000000000000000001A00000800000814B080030008000006000000000000000000000000 00000000000000111002000000224000050000070001C0600C0000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6R)- 4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro pyran-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydr opyran-3-yl]oxy-tetrahydropyran-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)t etrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6R) -4,5-dihydroxy-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxany l]oxy]-6-[[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-2 -oxanyl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-6-(hydroxymethy l)oxane-3,4,5-triol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2R,3R,4S,5S,6R)-2-[(2< I>R,3S,4R,5R,6S)-6-[[(2R,3S,4 R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)o xan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6- (hydroxymethyl)oxane-3,4,5-triol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6R)- 4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2- yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxan e-3,4,5-triol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-2-( hydroxymethyl)-6-[[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,5, 6-tris(oxidanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris (oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]methoxy]-4,5-bis(oxidanyl)o xan-3-yl]oxy-oxane-3,4,5-triol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6R)- 4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran- 2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl] oxy-tetrahydropyran-2-yl]methoxy]-4,5-dihydroxy-2-methylol-tetrahydropyran-3-y l]oxy-6-methylol-tetrahydropyran-3,4,5-triol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C30H52O26/c31-1-6-11(35)13(37)19(43)28(50-6)55-24 -9(4-34)52-27(21(45)16(24)40)48-5-10-25(56-29-20(44)14(38)12(36)7(2-32)51-29)1 7(41)22(46)30(53-10)54-23-8(3-33)49-26(47)18(42)15(23)39/h6-47H,1-5H2/t6-,7-,8 -,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,2 8-,29-,30-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WMGFVAGNIYUEEP-WUYNJSITSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -106, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "828.27468176" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H52O26" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "828.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC4C(OC(C(C4 O)O)O)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)CO)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H] ([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@H]4[C@H](O[C@@H]([ C@@H]([C@H]4O)O)O)CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O) O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 427, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "828.27468176" } }, count { heavy-atom 56, atom-chiral 25, atom-chiral-def 25, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }