PC-Compounds ::= { { id { id cid 189496 }, 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, 132, 133, 134, 135, 136, 137, 138, 139, 140 }, element { s, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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, 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, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 33, 33, 33, 34, 35, 35, 35, 36, 37, 37, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 42, 43, 43, 44, 44, 44, 45, 45, 46, 46, 47, 47, 47, 48, 48, 49, 49, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 55, 55, 55, 56, 56, 57, 57, 58, 58, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63 }, aid2 { 18, 34, 15, 16, 27, 32, 24, 50, 25, 104, 28, 110, 32, 36, 43, 126, 46, 130, 48, 63, 50, 58, 140, 18, 29, 16, 17, 18, 19, 64, 65, 66, 67, 68, 69, 70, 21, 22, 30, 71, 23, 72, 73, 25, 74, 75, 24, 76, 77, 32, 35, 26, 78, 36, 39, 79, 28, 31, 80, 37, 41, 33, 34, 81, 82, 83, 44, 45, 84, 38, 85, 86, 87, 88, 89, 90, 40, 38, 91, 51, 92, 93, 94, 49, 53, 95, 96, 97, 98, 43, 47, 55, 99, 46, 100, 101, 102, 103, 57, 106, 48, 105, 54, 107, 108, 56, 109, 54, 111, 52, 112, 113, 114, 58, 60, 115, 116, 117, 118, 119, 120, 121, 122, 59, 61, 59, 123, 62, 124, 125, 127, 128, 129, 131, 132, 133, 134, 135, 136, 137, 138, 139 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, 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, double, 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, double, single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 15, above 2, top 16, bottom 17, below 18, parity any, type tetrahedral }, tetrahedral { center 16, above 2, top 15, bottom 19, below 64, parity any, type tetrahedral }, tetrahedral { center 20, above 21, top 22, bottom 30, below 71, parity any, type tetrahedral }, tetrahedral { center 24, above 4, top 23, bottom 32, below 35, parity any, type tetrahedral }, tetrahedral { center 25, above 5, top 22, bottom 26, below 78, parity any, type tetrahedral }, tetrahedral { center 26, above 25, top 36, bottom 39, below 79, parity any, type tetrahedral }, tetrahedral { center 27, above 3, top 28, bottom 31, below 80, parity any, type tetrahedral }, tetrahedral { center 28, above 6, top 27, bottom 37, below 41, parity any, type tetrahedral }, tetrahedral { center 31, above 27, top 44, bottom 45, below 84, parity any, type tetrahedral }, tetrahedral { center 40, above 36, top 49, bottom 53, below 95, parity any, type tetrahedral }, tetrahedral { center 42, above 43, top 47, bottom 55, below 99, parity any, type tetrahedral }, tetrahedral { center 43, above 9, top 42, bottom 46, below 100, parity any, type tetrahedral }, tetrahedral { center 46, above 10, top 43, bottom 48, below 105, parity any, type tetrahedral }, tetrahedral { center 48, above 11, top 46, bottom 56, below 109, parity any, type tetrahedral }, tetrahedral { center 52, above 50, top 58, bottom 60, below 115, parity any, type tetrahedral }, tetrahedral { center 58, above 13, top 52, bottom 62, below 124, parity any, type tetrahedral }, planar { left 37, ltop 28, lbottom 91, right 38, rtop 33, rbottom 51, parity any, type planar }, planar { left 45, ltop 31, lbottom 106, right 57, rtop 59, rbottom 123, parity any, type planar }, planar { left 49, ltop 40, lbottom 111, right 54, rtop 47, rbottom 119, parity any, type planar }, planar { left 56, ltop 48, lbottom 61, right 59, rtop 57, rbottom 125, parity any, type planar } }, 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, 132, 133, 134, 135, 136, 137, 138, 139, 140 }, conformers { { x { { 5298, 10, -3 }, { 39081, 10, -4 }, { 94788, 10, -4 }, { 117844, 10, -4 }, { 113004, 10, -4 }, { 72467, 10, -4 }, { 109876, 10, -4 }, { 99282, 10, -4 }, { 112108, 10, -4 }, { 97021, 10, -4 }, { 94788, 10, -4 }, { 136869, 10, -4 }, { 149239, 10, -4 }, { 54672, 10, -4 }, { 38035, 10, -4 }, { 29945, 10, -4 }, { 32157, 10, -4 }, { 4798, 10, -3 }, { 2, 10, 0 }, { 12784, 10, -3 }, { 11818, 10, -3 }, { 125251, 10, -4 }, { 112108, 10, -4 }, { 112108, 10, -4 }, { 115592, 10, -4 }, { 108521, 10, -4 }, { 86128, 10, -4 }, { 81128, 10, -4 }, { 63807, 10, -4 }, { 1365, 10, -2 }, { 77467, 10, -4 }, { 103448, 10, -4 }, { 72467, 10, -4 }, { 62762, 10, -4 }, { 121768, 10, -4 }, { 108521, 10, -4 }, { 81128, 10, -4 }, { 72467, 10, -4 }, { 99282, 10, -4 }, { 115592, 10, -4 }, { 87555, 10, -4 }, { 120769, 10, -4 }, { 112108, 10, -4 }, { 77467, 10, -4 }, { 68807, 10, -4 }, { 103448, 10, -4 }, { 120769, 10, -4 }, { 94788, 10, -4 }, { 125251, 10, -4 }, { 127806, 10, -4 }, { 63808, 10, -4 }, { 133542, 10, -4 }, { 105933, 10, -4 }, { 12784, 10, -3 }, { 125769, 10, -4 }, { 86128, 10, -4 }, { 68807, 10, -4 }, { 143504, 10, -4 }, { 77467, 10, -4 }, { 134413, 10, -4 }, { 797, 10, -2 }, { 14773, 10, -3 }, { 86128, 10, -4 }, { 28975, 10, -4 }, { 37173, 10, -4 }, { 28513, 10, -4 }, { 27141, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 132758, 10, -4 }, { 112311, 10, -4 }, { 118386, 10, -4 }, { 125792, 10, -4 }, { 131428, 10, -4 }, { 106215, 10, -4 }, { 11801, 10, -3 }, { 119976, 10, -4 }, { 103366, 10, -4 }, { 90512, 10, -4 }, { 1396, 10, -2 }, { 141869, 10, -4 }, { 1334, 10, -2 }, { 82837, 10, -4 }, { 78573, 10, -4 }, { 74588, 10, -4 }, { 67369, 10, -4 }, { 120163, 10, -4 }, { 127756, 10, -4 }, { 123372, 10, -4 }, { 86497, 10, -4 }, { 9691, 10, -3 }, { 93554, 10, -4 }, { 101655, 10, -4 }, { 117197, 10, -4 }, { 92305, 10, -4 }, { 91541, 10, -4 }, { 82806, 10, -4 }, { 126757, 10, -4 }, { 106739, 10, -4 }, { 71267, 10, -4 }, { 77467, 10, -4 }, { 83667, 10, -4 }, { 117388, 10, -4 }, { 107434, 10, -4 }, { 63438, 10, -4 }, { 11478, 10, -3 }, { 117669, 10, -4 }, { 89418, 10, -4 }, { 72467, 10, -4 }, { 128351, 10, -4 }, { 60708, 10, -4 }, { 58438, 10, -4 }, { 66907, 10, -4 }, { 127716, 10, -4 }, { 107538, 10, -4 }, { 99944, 10, -4 }, { 104328, 10, -4 }, { 133828, 10, -4 }, { 131138, 10, -4 }, { 128869, 10, -4 }, { 120399, 10, -4 }, { 63438, 10, -4 }, { 14968, 10, -3 }, { 77467, 10, -4 }, { 117478, 10, -4 }, { 14059, 10, -3 }, { 134954, 10, -4 }, { 128237, 10, -4 }, { 92271, 10, -4 }, { 74951, 10, -4 }, { 75716, 10, -4 }, { 8445, 10, -3 }, { 142111, 10, -4 }, { 15035, 10, -3 }, { 153349, 10, -4 }, { 89228, 10, -4 }, { 80758, 10, -4 }, { 83028, 10, -4 }, { 155416, 10, -4 } }, y { { 51506, 10, -4 }, { 31856, 10, -4 }, { -4178, 10, -4 }, { 4013, 10, -4 }, { -47122, 10, -4 }, { 4482, 10, -4 }, { 8482, 10, -4 }, { -16565, 10, -4 }, { 25822, 10, -4 }, { 316, 10, -3 }, { 25822, 10, -4 }, { -1085, 10, -4 }, { 18653, 10, -4 }, { 35414, 10, -4 }, { 41801, 10, -4 }, { 35924, 10, -4 }, { 49891, 10, -4 }, { 42846, 10, -4 }, { 34878, 10, -4 }, { -25215, 10, -4 }, { -22627, 10, -4 }, { -34875, 10, -4 }, { -14178, 10, -4 }, { -4178, 10, -4 }, { -37463, 10, -4 }, { -30392, 10, -4 }, { 822, 10, -4 }, { 9482, 10, -4 }, { 39482, 10, -4 }, { -20215, 10, -4 }, { -4178, 10, -4 }, { 822, 10, -4 }, { 34482, 10, -4 }, { 49427, 10, -4 }, { -6767, 10, -4 }, { -20392, 10, -4 }, { 19482, 10, -4 }, { 24482, 10, -4 }, { -34218, 10, -4 }, { -13321, 10, -4 }, { 17142, 10, -4 }, { 10822, 10, -4 }, { 15822, 10, -4 }, { -14178, 10, -4 }, { 822, 10, -4 }, { 10822, 10, -4 }, { 822, 10, -4 }, { 15822, 10, -4 }, { -15909, 10, -4 }, { 3141, 10, -4 }, { 19483, 10, -4 }, { 11333, 10, -4 }, { -10732, 10, -4 }, { -625, 10, -3 }, { 19482, 10, -4 }, { 10822, 10, -4 }, { 10822, 10, -4 }, { 10461, 10, -4 }, { 15822, 10, -4 }, { 21295, 10, -4 }, { 316, 10, -3 }, { 1398, 10, -4 }, { 30822, 10, -4 }, { 298, 10, -2 }, { 53535, 10, -4 }, { 54907, 10, -4 }, { 46246, 10, -4 }, { 41044, 10, -4 }, { 3423, 10, -3 }, { 28712, 10, -4 }, { -2899, 10, -3 }, { -24625, 10, -4 }, { -28824, 10, -4 }, { -41051, 10, -4 }, { -35415, 10, -4 }, { -12252, 10, -4 }, { -12278, 10, -4 }, { -41847, 10, -4 }, { -26947, 10, -4 }, { 5206, 10, -4 }, { -25585, 10, -4 }, { -17115, 10, -4 }, { -14846, 10, -4 }, { -7278, 10, -4 }, { 33405, 10, -4 }, { 40308, 10, -4 }, { 53576, 10, -4 }, { -12755, 10, -4 }, { -8371, 10, -4 }, { -778, 10, -4 }, { 22582, 10, -4 }, { -2849, 10, -3 }, { -36591, 10, -4 }, { -39947, 10, -4 }, { -7332, 10, -4 }, { 13157, 10, -4 }, { 21892, 10, -4 }, { 21128, 10, -4 }, { 9217, 10, -4 }, { 18922, 10, -4 }, { -14178, 10, -4 }, { -20378, 10, -4 }, { -14178, 10, -4 }, { -51506, 10, -4 }, { 6072, 10, -4 }, { -2278, 10, -4 }, { 2426, 10, -4 }, { -4548, 10, -4 }, { 18922, 10, -4 }, { -1718, 10, -4 }, { -21278, 10, -4 }, { 24852, 10, -4 }, { 16383, 10, -4 }, { 14113, 10, -4 }, { 13454, 10, -4 }, { -4744, 10, -4 }, { -9128, 10, -4 }, { -16721, 10, -4 }, { -4645, 10, -4 }, { 16382, 10, -4 }, { 24851, 10, -4 }, { 22582, 10, -4 }, { 13922, 10, -4 }, { 9921, 10, -4 }, { 22022, 10, -4 }, { 28922, 10, -4 }, { 20755, 10, -4 }, { 27471, 10, -4 }, { 21835, 10, -4 }, { 7146, 10, -4 }, { 7145, 10, -4 }, { -1589, 10, -4 }, { -824, 10, -4 }, { -1222, 10, -4 }, { -4221, 10, -4 }, { 4019, 10, -4 }, { 36191, 10, -4 }, { 33922, 10, -4 }, { 25452, 10, -4 }, { 18113, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, wavy, crossed, wavy, wavy, wavy, crossed, wavy, wavy, crossed, wavy, crossed, wavy }, aid1 { 1, 1, 14, 14, 15, 16, 20, 24, 25, 26, 27, 28, 29, 31, 37, 40, 42, 43, 45, 46, 48, 49, 52, 56, 58 }, aid2 { 18, 34, 18, 29, 17, 19, 30, 35, 5, 39, 3, 6, 34, 44, 38, 53, 55, 9, 57, 10, 11, 54, 60, 59, 13 } } } } } }, 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 { 167, 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 14 }, { 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 5 }, { 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 10 }, { 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 '00000371F07E3C004000000000000000000012000001600000000000 00000000000000018000001E04000800000D5CA5D602A28912081608AC03A4F24C0600F0A0610A 380808157020080B341620B10487500007E000BBB00388C8F08E00000000000000000000000000 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 "[24-[4-[2-(2,3-dimethyloxiran-2-yl)thiazol-4-yl]-1-hydroxy -1,3-dimethyl-but-2-enyl]-8,16,17-trihydroxy-18-methoxy-3,6,9,11,15,19,23-hept amethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methyl-butanoate" }, { 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 "3-hydroxy-2-methylbutanoic acid [24-[5-[2-(2,3-dimethyl-2-oxiranyl)-4-thiazolyl]-2-hydroxy-4-methylpent-3-en- 2-yl]-8,16,17-trihydroxy-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1 -oxacyclotetracosa-12,19,21-trien-3-yl] ester" }, { 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 "[24-[5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hy droxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-18-methoxy-3,6,9,11,15,19,23- heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate" }, { 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 "[24-[5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hy droxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-18-methoxy-3,6,9,11,15,19,23- heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate" }, { 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 "[24-[5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-4-me thyl-2-oxidanyl-pent-3-en-2-yl]-18-methoxy-3,6,9,11,15,19,23-heptamethyl-8,16, 17-tris(oxidanyl)-2,10-bis(oxidanylidene)-1-oxacyclotetracosa-12,19,21-trien-3 -yl] 2-methyl-3-oxidanyl-butanoate" }, { 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 "3-hydroxy-2-methyl-butyric acid [24-[4-[2-(2,3-dimethyloxiran-2-yl)thiazol-4-yl]-1-hydroxy-1,3-dimethyl-but-2 -enyl]-8,16,17-trihydroxy-2,10-diketo-18-methoxy-3,6,9,11,15,19,23-heptamethyl -1-oxacyclotetracosa-12,19,21-trien-3-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C49H77NO12S/c1-27-21-22-48(12,62-44(56)33(7)35(9) 51)46(57)60-43(47(11,58)25-28(2)23-37-26-63-45(50-37)49(13)36(10)61-49)32(6)20 -16-19-31(5)42(59-14)41(55)40(54)30(4)18-15-17-29(3)39(53)34(8)38(52)24-27/h15 -17,19-20,25-27,29-30,32-36,38,40-43,51-52,54-55,58H,18,21-24H2,1-14H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YAVOPZRQLVNNOF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 67, 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 "903.51664807" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C49H77NO12S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "904.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CCC(C(=O)OC(C(C=CC=C(C(C(C(C(CC=CC(C(=O)C(C(C1)O)C)C)C) O)O)OC)C)C)C(C)(C=C(C)CC2=CSC(=N2)C3(C(O3)C)C)O)(C)OC(=O)C(C)C(C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CCC(C(=O)OC(C(C=CC=C(C(C(C(C(CC=CC(C(=O)C(C(C1)O)C)C)C) O)O)OC)C)C)C(C)(C=C(C)CC2=CSC(=N2)C3(C(O3)C)C)O)(C)OC(=O)C(C)C(C)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 { 234, 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 "903.51664807" } }, count { heavy-atom 63, atom-chiral 16, atom-chiral-def 0, atom-chiral-undef 16, bond-chiral 4, bond-chiral-def 0, bond-chiral-undef 4, isotope-atom 0, covalent-unit 1, tautomers -1 } } }