PC-Compound ::= { id { id cid 56836418 }, 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, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120 }, element { k, k, k, 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, 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, h, h, h, h, h, h, h }, charge { { aid 1, value 1 }, { aid 2, value 1 }, { aid 3, value 1 }, { aid 7, value -1 }, { aid 13, value -1 }, { aid 18, value -1 } } }, bonds { aid1 { 4, 4, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 20, 21, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 36, 36, 36, 37, 37, 38, 38, 38, 39, 39, 39, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 47, 47, 47, 48, 48, 48, 50, 50, 51, 51, 52, 52, 53, 53, 53, 54, 55, 55, 57, 57, 58, 58, 59, 59, 59, 60 }, aid2 { 34, 50, 35, 50, 53, 49, 49, 51, 55, 52, 112, 54, 113, 55, 59, 56, 56, 57, 118, 58, 119, 60, 120, 61, 61, 22, 23, 25, 36, 22, 24, 32, 38, 35, 62, 28, 31, 39, 26, 27, 63, 27, 64, 65, 34, 44, 45, 66, 67, 29, 40, 30, 41, 68, 33, 42, 47, 33, 69, 70, 37, 71, 72, 73, 74, 37, 75, 40, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 43, 88, 89, 46, 90, 91, 46, 48, 49, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 51, 106, 52, 107, 54, 108, 54, 56, 109, 110, 57, 111, 58, 114, 60, 115, 60, 61, 116, 117 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, double, 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 20, above 22, top 25, bottom 23, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 22, top 32, bottom 24, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 20, top 21, bottom 35, below 62, parity any, type tetrahedral }, tetrahedral { center 23, above 20, top 28, bottom 31, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 21, top 26, bottom 27, below 63, parity any, type tetrahedral }, tetrahedral { center 29, above 28, top 30, bottom 41, below 68, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 29, top 33, bottom 42, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 4, top 37, bottom 26, below 75, parity counterclockwise, type tetrahedral }, tetrahedral { center 43, above 41, top 46, bottom 48, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 50, above 4, top 6, bottom 51, below 106, parity clockwise, type tetrahedral }, tetrahedral { center 51, above 9, top 50, bottom 52, below 107, parity clockwise, type tetrahedral }, tetrahedral { center 52, above 10, top 54, bottom 51, below 108, parity counterclockwise, type tetrahedral }, tetrahedral { center 53, above 6, top 54, bottom 56, below 109, parity clockwise, type tetrahedral }, tetrahedral { center 54, above 11, top 52, bottom 53, below 110, parity clockwise, type tetrahedral }, tetrahedral { center 55, above 9, top 12, bottom 57, below 111, parity clockwise, type tetrahedral }, tetrahedral { center 57, above 15, top 55, bottom 58, below 114, parity clockwise, type tetrahedral }, tetrahedral { center 58, above 16, top 60, bottom 57, below 115, parity counterclockwise, type tetrahedral }, tetrahedral { center 59, above 12, top 60, bottom 61, below 116, parity clockwise, type tetrahedral }, tetrahedral { center 60, above 17, top 58, bottom 59, below 117, 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, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120 }, conformers { { x { { 181049, 10, -4 }, { 80833, 10, -4 }, { 2, 10, 0 }, { 8932, 10, -3 }, { 11727, 10, -3 }, { 80718, 10, -4 }, { 17615, 10, -3 }, { 161051, 10, -4 }, { 71961, 10, -4 }, { 54679, 10, -4 }, { 54756, 10, -4 }, { 54641, 10, -4 }, { 80795, 10, -4 }, { 63474, 10, -4 }, { 71884, 10, -4 }, { 54525, 10, -4 }, { 37243, 10, -4 }, { 28641, 10, -4 }, { 37359, 10, -4 }, { 134591, 10, -4 }, { 11683, 10, -3 }, { 12593, 10, -3 }, { 143251, 10, -4 }, { 11675, 10, -3 }, { 134751, 10, -4 }, { 107396, 10, -4 }, { 125771, 10, -4 }, { 143251, 10, -4 }, { 15219, 10, -3 }, { 161251, 10, -4 }, { 15219, 10, -3 }, { 107562, 10, -4 }, { 161251, 10, -4 }, { 98, 10, -1 }, { 12593, 10, -3 }, { 141019, 10, -4 }, { 98083, 10, -4 }, { 116907, 10, -4 }, { 146672, 10, -4 }, { 134591, 10, -4 }, { 151939, 10, -4 }, { 170689, 10, -4 }, { 161251, 10, -4 }, { 102429, 10, -4 }, { 112429, 10, -4 }, { 170689, 10, -4 }, { 16995, 10, -3 }, { 156151, 10, -4 }, { 166151, 10, -4 }, { 80679, 10, -4 }, { 72, 10, -1 }, { 63359, 10, -4 }, { 72077, 10, -4 }, { 63397, 10, -4 }, { 63282, 10, -4 }, { 72115, 10, -4 }, { 63243, 10, -4 }, { 54564, 10, -4 }, { 45961, 10, -4 }, { 45923, 10, -4 }, { 3732, 10, -3 }, { 1313, 10, -2 }, { 116774, 10, -4 }, { 136932, 10, -4 }, { 140843, 10, -4 }, { 121798, 10, -4 }, { 129781, 10, -4 }, { 159485, 10, -4 }, { 148144, 10, -4 }, { 156127, 10, -4 }, { 111644, 10, -4 }, { 103663, 10, -4 }, { 163342, 10, -4 }, { 16736, 10, -3 }, { 97988, 10, -4 }, { 136269, 10, -4 }, { 145004, 10, -4 }, { 145768, 10, -4 }, { 96038, 10, -4 }, { 91967, 10, -4 }, { 123107, 10, -4 }, { 116955, 10, -4 }, { 110708, 10, -4 }, { 140846, 10, -4 }, { 148793, 10, -4 }, { 152498, 10, -4 }, { 134591, 10, -4 }, { 149714, 10, -4 }, { 145857, 10, -4 }, { 172779, 10, -4 }, { 176797, 10, -4 }, { 97048, 10, -4 }, { 9935, 10, -3 }, { 107811, 10, -4 }, { 107072, 10, -4 }, { 11555, 10, -3 }, { 117787, 10, -4 }, { 176797, 10, -4 }, { 172779, 10, -4 }, { 166891, 10, -4 }, { 175343, 10, -4 }, { 173008, 10, -4 }, { 161484, 10, -4 }, { 152989, 10, -4 }, { 150818, 10, -4 }, { 80655, 10, -4 }, { 77357, 10, -4 }, { 58001, 10, -4 }, { 77458, 10, -4 }, { 63421, 10, -4 }, { 63306, 10, -4 }, { 49322, 10, -4 }, { 49375, 10, -4 }, { 63219, 10, -4 }, { 59921, 10, -4 }, { 45985, 10, -4 }, { 45899, 10, -4 }, { 7186, 10, -3 }, { 49144, 10, -4 }, { 37219, 10, -4 } }, y { { 56391, 10, -4 }, { 31587, 10, -4 }, { -23178, 10, -4 }, { -13446, 10, -4 }, { 22078, 10, -4 }, { 1588, 10, -4 }, { 47674, 10, -4 }, { 5616, 10, -3 }, { -23379, 10, -4 }, { -13312, 10, -4 }, { 6688, 10, -4 }, { -23312, 10, -4 }, { 21588, 10, -4 }, { 21654, 10, -4 }, { -43379, 10, -4 }, { -53312, 10, -4 }, { -43245, 10, -4 }, { -28212, 10, -4 }, { -13245, 10, -4 }, { 2078, 10, -4 }, { 2009, 10, -4 }, { 7078, 10, -4 }, { 7078, 10, -4 }, { -8407, 10, -4 }, { -8337, 10, -4 }, { -13904, 10, -4 }, { -13615, 10, -4 }, { 17078, 10, -4 }, { 22424, 10, -4 }, { 17286, 10, -4 }, { 1731, 10, -4 }, { 765, 10, -3 }, { 6869, 10, -4 }, { -8479, 10, -4 }, { 17078, 10, -4 }, { -5583, 10, -4 }, { 2371, 10, -4 }, { 12009, 10, -4 }, { -2319, 10, -4 }, { 22078, 10, -4 }, { 33271, 10, -4 }, { 22638, 10, -4 }, { 3884, 10, -3 }, { -22584, 10, -4 }, { -22545, 10, -4 }, { 33488, 10, -4 }, { 12353, 10, -4 }, { 47442, 10, -4 }, { 47558, 10, -4 }, { -8412, 10, -4 }, { -13379, 10, -4 }, { -8346, 10, -4 }, { 6621, 10, -4 }, { 1654, 10, -4 }, { -28345, 10, -4 }, { 16621, 10, -4 }, { -38345, 10, -4 }, { -43312, 10, -4 }, { -28279, 10, -4 }, { -38279, 10, -4 }, { -23245, 10, -4 }, { 10178, 10, -4 }, { -14607, 10, -4 }, { -14141, 10, -4 }, { -7182, 10, -4 }, { -18375, 10, -4 }, { -18344, 10, -4 }, { 26787, 10, -4 }, { -2967, 10, -4 }, { -3059, 10, -4 }, { 12317, 10, -4 }, { 1247, 10, -3 }, { 1033, 10, -4 }, { 793, 10, -3 }, { -14679, 10, -4 }, { -9568, 10, -4 }, { -10332, 10, -4 }, { -1598, 10, -4 }, { 8223, 10, -4 }, { 1357, 10, -4 }, { 11961, 10, -4 }, { 18209, 10, -4 }, { 12057, 10, -4 }, { -444, 10, -3 }, { -8145, 10, -4 }, { -198, 10, -4 }, { 28278, 10, -4 }, { 39058, 10, -4 }, { 32069, 10, -4 }, { 16801, 10, -4 }, { 23699, 10, -4 }, { -19504, 10, -4 }, { -27965, 10, -4 }, { -25663, 10, -4 }, { -25666, 10, -4 }, { -27902, 10, -4 }, { -19424, 10, -4 }, { 32427, 10, -4 }, { 39325, 10, -4 }, { 696, 10, -3 }, { 9294, 10, -4 }, { 17746, 10, -4 }, { 50604, 10, -4 }, { 52776, 10, -4 }, { 4428, 10, -3 }, { -14612, 10, -4 }, { -165, 10, -2 }, { -5225, 10, -4 }, { 97, 10, -2 }, { 7854, 10, -4 }, { -22146, 10, -4 }, { -10192, 10, -4 }, { 3608, 10, -4 }, { -44545, 10, -4 }, { -46433, 10, -4 }, { -22079, 10, -4 }, { -44478, 10, -4 }, { -49579, 10, -4 }, { -56391, 10, -4 }, { -49445, 10, -4 } }, style { annotation { wedge-up, wedge-up, wavy, wedge-down, wavy, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down }, aid1 { 20, 21, 22, 23, 24, 29, 30, 34, 43, 50, 51, 52, 53, 54, 55, 57, 58, 59, 60 }, aid2 { 36, 38, 35, 39, 27, 68, 47, 4, 48, 4, 9, 10, 56, 11, 9, 15, 16, 61, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 171, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 16 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07C3E000060000000000000000000000000000000003468C1 820000000000C00000001A00000800000F14B080030208000006008802A0D20802000000200000 00080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C00006000030 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "tripotassium;(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,6a R,6bS,8aS,11S,12aR,14bS)-11-carboxylato-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo -2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato-4 ,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carbo xylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "tripotassium;(2S,3S,4S,5R,6S)-6-[[(2S,3R,4S,5S,6S)-2-[[(3S,6 aR,6bS,8aS,11S,12aR,14bS)-11-carboxylato-4,4,6a,6b,8a,11,14b-heptamethyl-14-ox o-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato- 4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "tripotassium;(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,6a R,6bS,8aS,11S,12aR,14bS)-11-carboxylato-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo -2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato-4 ,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "tripotassium;(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,6a R,6bS,8aS,11S,12aR,14bS)-11-carboxylato-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxi danylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-car boxylato-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "tripotassium;(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,6a R,6bS,8aS,11S,12aR,14bS)-11-carboxylato-14-keto-4,4,6a,6b,8a,11,14b-heptamethy l-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato- 4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carb oxylate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C42H62O16.3K/c1-37(2)21-8-11-42(7)31(20(43)16-18-19 -17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(2 6(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;;;/h16, 19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);;;/q;3*+1/p- 3/t19-,21?,22-,23-,24-,25-,26-,27+,28-,29-,30+,31?,34+,35-,38+,39-,40-,41+,42+ ;;;/m0.../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "ZXHXYXSTAYNRLQ-WFDDSYDNSA-K" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 936271431, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C42H59K3O16" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 93720316, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O 5)C(=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)[O-])C)C)C)C.[K+].[K+].[ K+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C[C@]12CC[C@](C[C@H]1C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[C@]4([ C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O[C@@H]7 [C@@H]([C@H]([C@@H]([C@H](O7)C(=O)[O-])O)O)O)C)(C)C(=O)[O-].[K+].[K+].[K+]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 276, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 936271431, 10, -6 } } }, count { heavy-atom 61, atom-chiral 19, atom-chiral-def 17, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers 5 } }