PC-Compound ::= { id { id cid 16151169 }, 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, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177 }, element { 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, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 16, 17, 17, 17, 17, 18, 18, 18, 19, 19, 19, 19, 20, 20, 20, 21, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 36, 38, 38, 38, 38, 39, 39, 39, 39, 40, 40, 41, 41, 42, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 48, 49, 49, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 66, 67, 68, 68, 69, 70, 70, 71, 71, 72, 73, 76, 77, 78, 79, 80, 86, 86, 86, 87, 87, 87, 88, 88, 89, 89, 90, 90, 91, 91, 92, 93, 94, 94, 95, 95, 96, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 99, 100, 100, 100, 101, 101, 101, 102, 103, 104, 104, 105, 105, 106, 106, 107, 107, 108, 108, 108, 109, 109, 109, 110, 110, 111, 111, 112, 112, 113, 113, 114, 115, 116, 116, 117, 117, 118, 118, 119, 119, 120, 120, 121, 121, 122, 122, 123, 123, 124, 124, 125, 125, 126, 127, 128 }, aid2 { 75, 96, 74, 97, 74, 75, 82, 98, 83, 99, 84, 100, 85, 101, 89, 103, 88, 102, 83, 82, 84, 85, 102, 103, 18, 23, 28, 29, 23, 26, 27, 20, 25, 32, 44, 25, 31, 45, 22, 24, 30, 46, 24, 33, 47, 74, 75, 82, 83, 84, 85, 37, 43, 36, 42, 35, 41, 34, 40, 35, 55, 36, 56, 37, 57, 34, 54, 35, 37, 49, 50, 52, 86, 48, 51, 53, 87, 42, 53, 43, 52, 51, 50, 58, 69, 59, 68, 60, 67, 61, 66, 63, 65, 88, 62, 64, 89, 57, 56, 55, 54, 61, 60, 59, 58, 62, 63, 64, 65, 73, 72, 71, 70, 67, 76, 78, 69, 79, 77, 72, 76, 73, 78, 79, 77, 81, 80, 81, 80, 81, 91, 130, 131, 90, 132, 133, 92, 134, 93, 135, 92, 95, 93, 94, 137, 136, 104, 107, 105, 106, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 109, 108, 111, 157, 110, 156, 113, 158, 112, 159, 116, 162, 163, 117, 160, 161, 114, 164, 115, 165, 115, 167, 114, 166, 168, 169, 119, 121, 118, 120, 122, 171, 123, 170, 124, 173, 125, 172, 127, 175, 126, 174, 127, 177, 126, 176, 128, 129, 129 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, double, 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, single, double, single, double, single, double, double, single, double, single, double, single, double, 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, double, double, double, double, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, 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, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, triple } }, stereo { tetrahedral { center 19, above 20, top 25, bottom 32, below 44, parity any, type tetrahedral }, tetrahedral { center 20, above 19, top 25, bottom 31, below 45, parity any, type tetrahedral }, tetrahedral { center 21, above 22, top 24, bottom 30, below 46, parity any, type tetrahedral }, tetrahedral { center 22, above 21, top 24, bottom 33, below 47, parity any, type tetrahedral }, tetrahedral { center 88, above 10, top 48, bottom 92, below 134, parity any, type tetrahedral }, tetrahedral { center 89, above 9, top 49, bottom 93, below 135, 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, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177 }, conformers { { x { { 126005, 10, -4 }, { 113852, 10, -4 }, { 126845, 10, -4 }, { 110712, 10, -4 }, { 171918, 10, -4 }, { 168233, 10, -4 }, { 66934, 10, -4 }, { 94014, 10, -4 }, { 119282, 10, -4 }, { 32835, 10, -4 }, { 151734, 10, -4 }, { 159103, 10, -4 }, { 65354, 10, -4 }, { 78927, 10, -4 }, { 2, 10, 0 }, { 119475, 10, -4 }, { 103046, 10, -4 }, { 102604, 10, -4 }, { 89017, 10, -4 }, { 80357, 10, -4 }, { 145365, 10, -4 }, { 147609, 10, -4 }, { 111477, 10, -4 }, { 155419, 10, -4 }, { 80354, 10, -4 }, { 106617, 10, -4 }, { 89178, 10, -4 }, { 120594, 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-4 }, { 607, 10, -2 }, { 31493, 10, -4 }, { 127801, 10, -4 }, { 138862, 10, -4 }, { 26887, 10, -4 }, { 135563, 10, -4 }, { 132212, 10, -4 }, { 12411, 10, -3 }, { 125181, 10, -4 }, { 124803, 10, -4 }, { 116043, 10, -4 }, { 183233, 10, -4 }, { 182817, 10, -4 }, { 174059, 10, -4 }, { 179548, 10, -4 }, { 179132, 10, -4 }, { 170374, 10, -4 }, { 56009, 10, -4 }, { 5098, 10, -3 }, { 58162, 10, -4 }, { 104939, 10, -4 }, { 109968, 10, -4 }, { 102786, 10, -4 }, { 55835, 10, -4 }, { 152767, 10, -4 }, { 28345, 10, -4 }, { 147767, 10, -4 }, { 23356, 10, -4 }, { 34726, 10, -4 }, { 104828, 10, -4 }, { 10168, 10, -3 }, { 52589, 10, -4 }, { 168707, 10, -4 }, { 25099, 10, -4 }, { 163708, 10, -4 }, { 37221, 10, -4 }, { 174178, 10, -4 }, { 87023, 10, -4 }, { 25967, 10, -4 }, { 87554, 10, -4 }, { 41252, 10, -4 }, { 75106, 10, -4 }, { 30842, 10, -4 }, { 76578, 10, -4 }, { 46544, 10, -4 } }, y { { 11022, 10, -4 }, { 36565, 10, -4 }, { 26584, 10, -4 }, { 1291, 10, -4 }, { 20006, 10, -4 }, { 3081, 10, -4 }, { -29858, 10, -4 }, { -34122, 10, -4 }, { -459, 10, -2 }, { 4378, 10, -4 }, { -219, 10, -3 }, { 31659, 10, -4 }, { -11801, 10, -4 }, { -36782, 10, -4 }, { -2702, 10, -4 }, { -60556, 10, -4 }, { 23972, 10, -4 }, { 13982, 10, -4 }, { -15457, 10, -4 }, { -10457, 10, -4 }, { 11526, 10, -4 }, { 21833, 10, -4 }, { 18595, 10, -4 }, { 14734, 10, -4 }, { -20461, 10, -4 }, { 489, 10, -3 }, { 14958, 10, -4 }, { 17388, 10, -4 }, { 3108, 10, -3 }, { 5731, 10, -4 }, { -457, 10, -4 }, { -10457, 10, -4 }, { 32852, 10, -4 }, { 33227, 10, -4 }, { 14359, 10, -4 }, { 4543, 10, -4 }, { -457, 10, -4 }, { -19474, 10, -4 }, { 17677, 10, -4 }, { 29282, 10, -4 }, { 7203, 10, -4 }, { 20236, 10, -4 }, { -249, 10, -4 }, { -25872, 10, -4 }, { -15525, 10, -4 }, { -68523, 10, -4 }, { -15428, 10, -4 }, { 10467, 10, -4 }, { -29167, 10, -4 }, { -10665, 10, -4 }, { 15028, 10, -4 }, { -12392, 10, -4 }, { 32354, 10, -4 }, { 32068, 10, -4 }, { -4712, 10, -4 }, { 4612, 10, -4 }, { -15803, 10, -4 }, { -26943, 10, -4 }, { -3409, 10, -4 }, { -462, 10, -2 }, { 30114, 10, -4 }, { -37265, 10, -4 }, { -817, 10, -3 }, { -54654, 10, -4 }, { 1108, 10, -4 }, { -40353, 10, -4 }, { -62605, 10, -4 }, { -25941, 10, -4 }, { -31149, 10, -4 }, { -23754, 10, -4 }, { -51392, 10, -4 }, { -18284, 10, -4 }, { -44226, 10, -4 }, { 27026, 10, -4 }, { 9722, 10, -4 }, { -33908, 10, -4 }, { -41251, 10, -4 }, { -52216, 10, -4 }, { -26178, 10, -4 }, { -36333, 10, -4 }, { -46337, 10, -4 }, { 22133, 10, -4 }, { 5209, 10, -4 }, { -20461, 10, -4 }, { -29122, 10, -4 }, { -17438, 10, -4 }, { 33569, 10, -4 }, { 12895, 10, -4 }, { -37495, 10, -4 }, { 39132, 10, -4 }, { -25608, 10, -4 }, { 28138, 10, -4 }, { -35704, 10, -4 }, { -23826, 10, -4 }, { 48929, 10, -4 }, { 20259, 10, -4 }, { 43934, 10, -4 }, { 27404, 10, -4 }, { 1048, 10, -3 }, { -31594, 10, -4 }, { -32385, 10, -4 }, { -4913, 10, -4 }, { -53172, 10, -4 }, { -31457, 10, -4 }, { 55562, 10, -4 }, { 52092, 10, -4 }, { -14413, 10, -4 }, { -59039, 10, -4 }, { -14624, 10, -4 }, { 6536, 10, -3 }, { -29675, 10, -4 }, { -12632, 10, -4 }, { 6189, 10, -3 }, { 68523, 10, -4 }, { -20262, 10, -4 }, { -63277, 10, -4 }, { -24389, 10, -4 }, { -33838, 10, -4 }, { -60737, 10, -4 }, { -31534, 10, -4 }, { -65726, 10, -4 }, { -42612, 10, -4 }, { -61316, 10, -4 }, { -4049, 10, -3 }, { -66292, 10, -4 }, { -64956, 10, -4 }, { -50379, 10, -4 }, { -61767, 10, -4 }, { -56846, 10, -4 }, { -14279, 10, -4 }, { -11642, 10, -4 }, { 33248, 10, -4 }, { 3964, 10, -3 }, { 13551, 10, -4 }, { -42612, 10, -4 }, { -40466, 10, -4 }, { 29697, 10, -4 }, { 17883, 10, -4 }, { 25986, 10, -4 }, { 22635, 10, -4 }, { 39743, 10, -4 }, { 48503, 10, -4 }, { 48125, 10, -4 }, { 23232, 10, -4 }, { 31991, 10, -4 }, { 31575, 10, -4 }, { 6308, 10, -4 }, { 15067, 10, -4 }, { 14651, 10, -4 }, { -25488, 10, -4 }, { -32671, 10, -4 }, { -377, 10, -2 }, { -38491, 10, -4 }, { -31308, 10, -4 }, { -26279, 10, -4 }, { 53601, 10, -4 }, { -37293, 10, -4 }, { 47979, 10, -4 }, { -9682, 10, -4 }, { -11206, 10, -4 }, { -14798, 10, -4 }, { -65239, 10, -4 }, { -53738, 10, -4 }, { 69472, 10, -4 }, { -34406, 10, -4 }, { 63851, 10, -4 }, { -6796, 10, -4 }, { 74598, 10, -4 }, { -19158, 10, -4 }, { -54568, 10, -4 }, { -36032, 10, -4 }, { -71851, 10, -4 }, { -27948, 10, -4 }, { -55259, 10, -4 }, { -45888, 10, -4 }, { -72488, 10, -4 }, { -38647, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 19, 20, 21, 22, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 36, 40, 40, 41, 41, 42, 43, 44, 44, 45, 45, 46, 46, 47, 47, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 66, 67, 68, 68, 69, 70, 70, 71, 71, 72, 73, 76, 77, 78, 79, 80, 88, 89, 94, 94, 95, 95, 104, 105, 106, 107, 110, 111, 112, 113, 116, 116, 117, 117, 118, 119, 120, 121, 122, 123, 124, 125 }, aid2 { 25, 25, 24, 24, 37, 43, 36, 42, 35, 41, 34, 40, 35, 55, 36, 56, 37, 57, 34, 54, 35, 37, 42, 53, 43, 52, 51, 50, 58, 69, 59, 68, 60, 67, 61, 66, 57, 56, 55, 54, 61, 60, 59, 58, 62, 63, 64, 65, 73, 72, 71, 70, 67, 76, 78, 69, 79, 77, 72, 76, 73, 78, 79, 77, 81, 80, 81, 80, 81, 92, 93, 104, 107, 105, 106, 111, 110, 113, 112, 114, 115, 115, 114, 119, 121, 118, 120, 122, 123, 124, 125, 127, 126, 127, 126 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 0 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 542, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 16 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 14 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F07C3E00000000000000000000001830000183060C183060C1 83060C000000815400001A00000000000E14A098023208C0000400C81220D20808020000200000 08880100008808243688351082300025E00108A80788C8F08FC000020000100000800004000020 0001000008000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C113H48O16/c1-122-95(116)111(96(117)123-2)105-83-55 -47-45-46-49-53-51(47)79-67(83)63-75-59-61-77-65-69-81(53)103(79)41(29-39(31-1 01(75,77)103)37-13-9-7-10-14-37)128-43(114)27-35-23-19-33(20-24-35)17-18-34-21 -25-36(26-22-34)28-44(115)129-42-30-40(38-15-11-8-12-16-38)32-102-76-60-62-78( 102)66-70-82-54-50(46)58-57(49)85(69)107-93(65)73-74(94(66)108(107,86(58)70)11 2(107,97(118)124-3)98(119)125-4)90(62)110(89(61)73)109(113(110,99(120)126-5)10 0(121)127-6)87(59)71(91(63)105)72(88(60)109)92-64(76)68-80(104(42,82)102)52(54 )48(45)56(55)84(68)106(92,105)111/h7-16,19-26,29-30,41-42H,27-28,31-32H2,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "IRKBCSKBRRTOIK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 153, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 166129759, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C113H48O16" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 166158062, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC(=O)C1(C23C14C5=C6C7=C8C9=C1C%10=C7C7=C%11C%12=C%10C%10=C %13C%14=C%12C%12%15C%11=C(C2=C76)C2=C3C3=C6C7=C2C%122CC(=CC%15OC(=O)CC%11=CC=C (C=C%11)C#CC%11=CC=C(CC(=O)OC%12C=C(CC%15%16C%12%12C8=C5C5=C4C3=C3C64C6(C4(C(= O)OC)C(=O)OC)C4=C8C%17=C6C(=C%15C6=C%17C%15(C%13(C8=C%14C2=C74)C%15(C(=O)OC)C( =O)OC)C(=C1%10)C6=C%129)C3=C%165)C1=CC=CC=C1)C=C%11)C1=CC=CC=C1)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC(=O)C1(C23C14C5=C6C7=C8C9=C1C%10=C7C7=C%11C%12=C%10C%10=C %13C%14=C%12C%12%15C%11=C(C2=C76)C2=C3C3=C6C7=C2C%122CC(=CC%15OC(=O)CC%11=CC=C (C=C%11)C#CC%11=CC=C(CC(=O)OC%12C=C(CC%15%16C%12%12C8=C5C5=C4C3=C3C64C6(C4(C(= O)OC)C(=O)OC)C4=C8C%17=C6C(=C%15C6=C%17C%15(C%13(C8=C%14C2=C74)C%15(C(=O)OC)C( =O)OC)C(=C1%10)C6=C%129)C3=C%165)C1=CC=CC=C1)C=C%11)C1=CC=CC=C1)C(=O)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 21, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 1660294235, 10, -6 } } }, count { heavy-atom 129, atom-chiral 6, atom-chiral-def 0, atom-chiral-undef 6, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }