PC-Compound ::= { id { id cid 60060452 }, 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, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131 }, element { p, p, p, p, 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, o, o, o, o, o, n, n, n, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 27, 28, 29, 30, 31, 32, 33, 34, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 53, 54, 54, 54, 55, 55, 56, 56, 57, 58, 58, 59, 59, 60, 60, 60, 61, 61, 62, 62, 63, 64, 64, 65, 65, 67, 67, 69, 69, 70, 70, 72, 72, 74, 74, 75, 75, 76, 76, 77, 80, 80 }, aid2 { 7, 12, 21, 24, 9, 16, 22, 25, 11, 14, 23, 26, 20, 31, 32, 35, 48, 52, 49, 53, 46, 56, 57, 47, 60, 63, 54, 58, 50, 106, 59, 51, 107, 64, 55, 108, 61, 111, 62, 112, 65, 115, 121, 122, 66, 68, 71, 73, 131, 130, 78, 79, 52, 66, 67, 53, 68, 69, 57, 70, 73, 63, 71, 72, 66, 78, 116, 68, 79, 118, 71, 76, 123, 73, 81, 76, 126, 127, 81, 128, 129, 48, 50, 82, 49, 51, 83, 59, 84, 58, 85, 52, 86, 53, 87, 88, 89, 55, 56, 90, 57, 91, 65, 92, 93, 94, 95, 96, 97, 61, 64, 98, 62, 99, 63, 100, 101, 102, 103, 104, 105, 74, 109, 75, 110, 80, 113, 77, 114, 78, 117, 79, 119, 77, 120, 124, 81, 125 }, order { single, single, single, double, single, single, single, double, single, single, single, double, 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, double, double, double, double, single, single, double, double, 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, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 46, above 7, top 48, bottom 50, below 82, parity any, type tetrahedral }, tetrahedral { center 47, above 9, top 49, bottom 51, below 83, parity any, type tetrahedral }, tetrahedral { center 48, above 5, top 46, bottom 59, below 84, parity any, type tetrahedral }, tetrahedral { center 49, above 6, top 47, bottom 58, below 85, parity any, type tetrahedral }, tetrahedral { center 50, above 13, top 46, bottom 52, below 86, parity any, type tetrahedral }, tetrahedral { center 51, above 15, top 47, bottom 53, below 87, parity any, type tetrahedral }, tetrahedral { center 52, above 5, top 36, bottom 50, below 88, parity any, type tetrahedral }, tetrahedral { center 53, above 6, top 37, bottom 51, below 89, parity any, type tetrahedral }, tetrahedral { center 54, above 11, top 55, bottom 56, below 90, parity any, type tetrahedral }, tetrahedral { center 55, above 17, top 54, bottom 57, below 91, parity any, type tetrahedral }, tetrahedral { center 56, above 8, top 54, bottom 65, below 92, parity any, type tetrahedral }, tetrahedral { center 57, above 8, top 38, bottom 55, below 93, parity any, type tetrahedral }, tetrahedral { center 60, above 10, top 61, bottom 64, below 98, parity any, type tetrahedral }, tetrahedral { center 61, above 18, top 60, bottom 62, below 99, parity any, type tetrahedral }, tetrahedral { center 62, above 19, top 61, bottom 63, below 100, parity any, type tetrahedral }, tetrahedral { center 63, above 10, top 39, bottom 62, below 101, parity any, type tetrahedral }, tetrahedral { center 76, above 42, top 44, bottom 77, below 120, parity any, 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, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131 }, conformers { { x { { 87475, 10, -4 }, { 68909, 10, -4 }, { 120987, 10, -4 }, { 146774, 10, -4 }, { 102376, 10, -4 }, { 99514, 10, -4 }, { 83408, 10, -4 }, { 152637, 10, -4 }, { 74787, 10, -4 }, { 50298, 10, -4 }, { 126865, 10, -4 }, { 91543, 10, -4 }, { 76685, 10, -4 }, { 115109, 10, -4 }, { 89344, 10, -4 }, { 63031, 10, -4 }, { 137742, 10, -4 }, { 3133, 10, -3 }, { 24608, 10, -4 }, { 148853, 10, -4 }, { 96611, 10, -4 }, { 76999, 10, -4 }, { 129077, 10, -4 }, { 7834, 10, -3 }, { 60819, 10, -4 }, { 112897, 10, -4 }, { 111606, 10, -4 }, { 100559, 10, -4 }, { 24888, 10, -4 }, { 170612, 10, -4 }, { 156556, 10, -4 }, { 144695, 10, -4 }, { 94286, 10, -4 }, { 1352, 10, -2 }, { 136993, 10, -4 }, { 94286, 10, -4 }, { 109219, 10, -4 }, { 159023, 10, -4 }, { 42208, 10, -4 }, { 102946, 10, -4 }, { 117879, 10, -4 }, { 33548, 10, -4 }, { 175965, 10, -4 }, { 42208, 10, -4 }, { 181317, 10, -4 }, { 89286, 10, -4 }, { 84732, 10, -4 }, { 99286, 10, -4 }, { 89732, 10, -4 }, { 86196, 10, -4 }, { 91424, 10, -4 }, { 94286, 10, -4 }, { 100559, 10, -4 }, { 13681, 10, -3 }, { 14181, 10, -3 }, { 143501, 10, -4 }, { 151591, 10, -4 }, { 85665, 10, -4 }, { 105164, 10, -4 }, { 47208, 10, -4 }, { 37208, 10, -4 }, { 34118, 10, -4 }, { 42208, 10, -4 }, { 53086, 10, -4 }, { 141422, 10, -4 }, { 102946, 10, -4 }, { 85626, 10, -4 }, { 109219, 10, -4 }, { 117879, 10, -4 }, { 156944, 10, -4 }, { 33548, 10, -4 }, { 50868, 10, -4 }, { 168533, 10, -4 }, { 85626, 10, -4 }, { 12654, 10, -3 }, { 42208, 10, -4 }, { 50868, 10, -4 }, { 94286, 10, -4 }, { 12654, 10, -3 }, { 164375, 10, -4 }, { 173886, 10, -4 }, { 83162, 10, -4 }, { 81356, 10, -4 }, { 105409, 10, -4 }, { 93634, 10, -4 }, { 81812, 10, -4 }, { 85435, 10, -4 }, { 9981, 10, -3 }, { 100234, 10, -4 }, { 134588, 10, -4 }, { 135618, 10, -4 }, { 148319, 10, -4 }, { 15738, 10, -3 }, { 81358, 10, -4 }, { 80525, 10, -4 }, { 99591, 10, -4 }, { 106873, 10, -4 }, { 53332, 10, -4 }, { 31085, 10, -4 }, { 29734, 10, -4 }, { 36684, 10, -4 }, { 47514, 10, -4 }, { 54795, 10, -4 }, { 135673, 10, -4 }, { 138137, 10, -4 }, { 75396, 10, -4 }, { 83448, 10, -4 }, { 141387, 10, -4 }, { 80256, 10, -4 }, { 117879, 10, -4 }, { 33852, 10, -4 }, { 2, 10, 0 }, { 151047, 10, -4 }, { 56238, 10, -4 }, { 101627, 10, -4 }, { 108315, 10, -4 }, { 80256, 10, -4 }, { 117879, 10, -4 }, { 131909, 10, -4 }, { 47578, 10, -4 }, { 76351, 10, -4 }, { 128429, 10, -4 }, { 28179, 10, -4 }, { 56238, 10, -4 }, { 163086, 10, -4 }, { 47578, 10, -4 }, { 36839, 10, -4 }, { 187214, 10, -4 }, { 180028, 10, -4 }, { 149303, 10, -4 }, { 158472, 10, -4 } }, y { { -4014, 10, -4 }, { -31991, 10, -4 }, { -1924, 10, -4 }, { -42654, 10, -4 }, { 22722, 10, -4 }, { -32454, 10, -4 }, { 5121, 10, -4 }, { -12333, 10, -4 }, { -40081, 10, -4 }, { -7345, 10, -4 }, { -10014, 10, -4 }, { -1315, 10, -3 }, { 25812, 10, -4 }, { 6166, 10, -4 }, { -56249, 10, -4 }, { -23901, 10, -4 }, { 8827, 10, -4 }, { -24946, 10, -4 }, { -4255, 10, -4 }, { -32873, 10, -4 }, { 53, 10, -4 }, { -26113, 10, -4 }, { 3954, 10, -4 }, { -8082, 10, -4 }, { -37869, 10, -4 }, { -7802, 10, -4 }, { 386, 10, -2 }, { -624, 10, -2 }, { 8533, 10, -4 }, { -8568, 10, -4 }, { -44734, 10, -4 }, { -52436, 10, -4 }, { 686, 10, -2 }, { -624, 10, -2 }, { -40575, 10, -4 }, { 386, 10, -2 }, { -474, 10, -2 }, { 4304, 10, -4 }, { 8533, 10, -4 }, { 536, 10, -2 }, { -624, 10, -2 }, { 23533, 10, -4 }, { 7905, 10, -4 }, { 38533, 10, -4 }, { 24378, 10, -4 }, { 13211, 10, -4 }, { -39036, 10, -4 }, { 13211, 10, -4 }, { -30375, 10, -4 }, { 22722, 10, -4 }, { -46467, 10, -4 }, { 286, 10, -2 }, { -424, 10, -2 }, { -8969, 10, -4 }, { -308, 10, -4 }, { -164, 10, -2 }, { -2387, 10, -4 }, { -2124, 10, -3 }, { 5121, 10, -4 }, { -16856, 10, -4 }, { -16856, 10, -4 }, { -7345, 10, -4 }, { -1467, 10, -4 }, { -24946, 10, -4 }, { -26182, 10, -4 }, { 436, 10, -2 }, { 436, 10, -2 }, { -574, 10, -2 }, { -424, 10, -2 }, { 14085, 10, -4 }, { 13533, 10, -4 }, { 13533, 10, -4 }, { 1214, 10, -4 }, { 536, 10, -2 }, { -474, 10, -2 }, { 28533, 10, -4 }, { 23533, 10, -4 }, { 586, 10, -2 }, { -574, 10, -2 }, { 20777, 10, -4 }, { 17686, 10, -4 }, { 14181, 10, -4 }, { -33836, 10, -4 }, { 14181, 10, -4 }, { -25557, 10, -4 }, { 18338, 10, -4 }, { -48072, 10, -4 }, { 31414, 10, -4 }, { -48591, 10, -4 }, { -14757, 10, -4 }, { 16, 10, -4 }, { -20302, 10, -4 }, { -4609, 10, -4 }, { -1678, 10, -3 }, { -24707, 10, -4 }, { 2403, 10, -4 }, { -839, 10, -4 }, { -15886, 10, -4 }, { -15886, 10, -4 }, { -11729, 10, -4 }, { 1347, 10, -4 }, { -27664, 10, -4 }, { -30906, 10, -4 }, { -23859, 10, -4 }, { -31439, 10, -4 }, { 31877, 10, -4 }, { -58164, 10, -4 }, { 13843, 10, -4 }, { 405, 10, -2 }, { -362, 10, -2 }, { -3061, 10, -3 }, { -8404, 10, -4 }, { 16001, 10, -4 }, { 10433, 10, -4 }, { -3591, 10, -4 }, { 567, 10, -2 }, { 567, 10, -2 }, { -686, 10, -2 }, { -443, 10, -2 }, { 31633, 10, -4 }, { -19947, 10, -4 }, { 1012, 10, -3 }, { 26633, 10, -4 }, { 26633, 10, -4 }, { 26841, 10, -4 }, { 41633, 10, -4 }, { 41633, 10, -4 }, { 22462, 10, -4 }, { 30442, 10, -4 }, { -56584, 10, -4 }, { -5063, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic }, aid1 { 36, 36, 37, 37, 38, 38, 40, 40, 41, 41, 43, 43, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 60, 61, 62, 63, 67, 69, 70, 74, 75, 76, 80 }, aid2 { 66, 67, 68, 69, 70, 73, 66, 78, 68, 79, 73, 81, 7, 9, 59, 58, 13, 15, 36, 37, 11, 17, 65, 38, 64, 18, 19, 39, 74, 75, 80, 78, 79, 44, 81 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 284, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 32 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 15 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 22 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371F07FFE03800000000000000000000000000122448900204081 000000000000000000001E00100820000814E18006010003C00710A84023767480800001000200 0800801800508310020081000E40000F17221300C0F03002000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[3-[[3-[[5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3,4-dih ydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-dioxopyrimid in-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4- dioxopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methyl [5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrof uran-3-yl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[3-[[3-[[5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3,4-dih ydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidinyl)-4- hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidinyl)-4 -hydroxy-2-oxolanyl]methyl [5-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-2-(phosphonooxymethyl)-3-oxolanyl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[3-[[3-[[5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3,4-dih ydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4- hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4 -hydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[3-[[3-[[5-(6-azanyl-2-oxidanylidene-1,6-dihydropyrimidin-3- yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[2,4-bis(ox idanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl ]oxy-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-2-yl]methyl [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-oxidanyl-2-(phosphonooxymethyl )oxolan-3-yl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[3-[[3-[[5-(6-amino-2-keto-1,6-dihydropyrimidin-3-yl)-3,4-di hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-diketopyrim idin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2, 4-diketopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methyl [5-(4-amino-2-keto-pyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydro furan-3-yl] hydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C36H50N10O31P4/c37-17-1-5-43(33(54)39-17)29-22(50)2 1(49)13(71-29)9-68-79(61,62)76-27-15(73-31(24(27)52)45-7-3-19(47)41-35(45)56)1 1-70-81(65,66)77-28-16(74-32(25(28)53)46-8-4-20(48)42-36(46)57)12-69-80(63,64) 75-26-14(10-67-78(58,59)60)72-30(23(26)51)44-6-2-18(38)40-34(44)55/h1-8,13-17, 21-32,49-53H,9-12,37H2,(H,39,54)(H,61,62)(H,63,64)(H,65,66)(H2,38,40,55)(H,41, 47,56)(H,42,48,57)(H2,58,59,60)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "DLXFCCJFLGRCJZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { -159, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 1242159391, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C36H50N10O31P4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 1242725648, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CN(C(=O)NC1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=O)N C4=O)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)COP(=O)(O)OC7C(OC(C7O)N8C=CC(=NC8=O )N)COP(=O)(O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CN(C(=O)NC1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=O)N C4=O)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)COP(=O)(O)OC7C(OC(C7O)N8C=CC(=NC8=O )N)COP(=O)(O)O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 588, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 1242159391, 10, -6 } } }, count { heavy-atom 81, atom-chiral 17, atom-chiral-def 0, atom-chiral-undef 17, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 54 } }