PC-Compound ::= { id { id cid 16156042 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 27, 28, 29, 30, 31, 31, 32, 33, 33, 34, 35, 36, 37, 37, 38, 38, 39, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 48, 49, 50, 51, 52, 53, 54, 54, 55, 56, 56, 57, 57, 58, 58, 58, 59, 59, 59, 60, 61, 62, 63, 64, 64, 65, 66, 67, 68, 69, 71, 71, 71, 72, 72, 72, 73, 73, 74, 74, 75, 75, 76, 76, 77, 77, 78, 78, 79, 80, 81, 81, 82, 82, 83, 83, 84, 84, 85, 85, 86, 86, 87, 87, 88, 88, 89, 89, 90, 90, 91, 92, 93, 93, 94, 94, 95, 95, 96, 96, 97, 98, 99, 99, 100, 100, 101, 101, 102, 102, 103, 104, 105, 105, 106, 106, 107, 107, 108, 108, 109, 110 }, aid2 { 35, 73, 36, 74, 6, 8, 9, 10, 5, 7, 11, 15, 7, 12, 16, 8, 17, 18, 23, 35, 24, 36, 13, 19, 14, 20, 13, 21, 14, 22, 14, 27, 31, 28, 32, 25, 33, 26, 34, 25, 29, 26, 30, 27, 29, 28, 30, 58, 111, 112, 59, 113, 114, 37, 38, 41, 42, 39, 40, 32, 43, 44, 34, 45, 46, 115, 116, 39, 49, 40, 50, 47, 48, 47, 51, 48, 52, 51, 53, 52, 53, 49, 54, 50, 55, 56, 57, 60, 61, 62, 63, 64, 55, 65, 66, 60, 62, 61, 63, 71, 117, 118, 72, 119, 120, 65, 66, 67, 68, 67, 68, 69, 70, 69, 70, 70, 75, 121, 122, 76, 123, 124, 81, 83, 82, 84, 77, 78, 79, 80, 79, 125, 80, 126, 127, 128, 85, 89, 86, 90, 87, 129, 88, 130, 91, 93, 92, 94, 91, 131, 92, 132, 95, 133, 96, 134, 99, 100, 97, 101, 98, 102, 97, 135, 98, 136, 105, 106, 103, 137, 104, 138, 103, 107, 104, 108, 139, 140, 109, 141, 110, 142, 109, 143, 110, 144, 145, 146 }, order { double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 11, below 15, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 12, below 16, parity any, type tetrahedral }, tetrahedral { center 8, above 3, top 6, bottom 24, below 36, 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 }, conformers { { x { { 71035, 10, -4 }, { 125551, 10, -4 }, { 108859, 10, -4 }, { 95271, 10, -4 }, { 86611, 10, -4 }, { 1093, 10, -2 }, { 86608, 10, -4 }, { 117731, 10, -4 }, { 112871, 10, -4 }, { 95432, 10, -4 }, { 103932, 10, -4 }, { 86611, 10, -4 }, { 103932, 10, -4 }, { 95271, 10, -4 }, { 95432, 10, -4 }, { 77511, 10, -4 }, { 126849, 10, -4 }, { 101554, 10, -4 }, { 121932, 10, -4 }, { 86451, 10, -4 }, { 112871, 10, -4 }, { 77511, 10, -4 }, { 92518, 10, -4 }, { 127575, 10, -4 }, { 129293, 10, -4 }, { 91401, 10, -4 }, { 105312, 10, -4 }, { 71643, 10, -4 }, { 121932, 10, -4 }, { 77431, 10, -4 }, { 86451, 10, -4 }, { 77431, 10, -4 }, { 121276, 10, -4 }, { 101096, 10, -4 }, { 8101, 10, -3 }, { 11718, 10, -3 }, { 134928, 10, -4 }, { 81449, 10, -4 }, { 127291, 10, -4 }, { 67297, 10, -4 }, { 107094, 10, -4 }, { 62496, 10, -4 }, { 89224, 10, -4 }, { 67122, 10, -4 }, { 142804, 10, -4 }, { 92441, 10, -4 }, { 123772, 10, -4 }, { 59698, 10, -4 }, { 142046, 10, -4 }, { 83184, 10, -4 }, { 99267, 10, -4 }, { 60487, 10, -4 }, { 69437, 10, -4 }, { 112067, 10, -4 }, { 102583, 10, -4 }, { 101657, 10, -4 }, { 55434, 10, -4 }, { 101219, 10, -4 }, { 135341, 10, -4 }, { 108522, 10, -4 }, { 61816, 10, -4 }, { 91632, 10, -4 }, { 5193, 10, -3 }, { 59902, 10, -4 }, { 51069, 10, -4 }, { 44542, 10, -4 }, { 81194, 10, -4 }, { 51654, 10, -4 }, { 43085, 10, -4 }, { 45862, 10, -4 }, { 111503, 10, -4 }, { 139949, 10, -4 }, { 65436, 10, -4 }, { 125, 10, -1 }, { 121942, 10, -4 }, { 140761, 10, -4 }, { 127939, 10, -4 }, { 131085, 10, -4 }, { 134214, 10, -4 }, { 137663, 10, -4 }, { 55548, 10, -4 }, { 133335, 10, -4 }, { 69831, 10, -4 }, { 116124, 10, -4 }, { 49888, 10, -4 }, { 132857, 10, -4 }, { 64431, 10, -4 }, { 115394, 10, -4 }, { 51238, 10, -4 }, { 142224, 10, -4 }, { 54522, 10, -4 }, { 123526, 10, -4 }, { 39919, 10, -4 }, { 141269, 10, -4 }, { 41269, 10, -4 }, { 150636, 10, -4 }, { 35609, 10, -4 }, { 150158, 10, -4 }, { 48693, 10, -4 }, { 122948, 10, -4 }, { 33892, 10, -4 }, { 140932, 10, -4 }, { 38308, 10, -4 }, { 13171, 10, -3 }, { 25723, 10, -4 }, { 158507, 10, -4 }, { 24041, 10, -4 }, { 149472, 10, -4 }, { 2, 10, 0 }, { 158167, 10, -4 }, { 86436, 10, -4 }, { 96918, 10, -4 }, { 133215, 10, -4 }, { 1243, 10, -2 }, { 83723, 10, -4 }, { 111648, 10, -4 }, { 96001, 10, -4 }, { 103714, 10, -4 }, { 141532, 10, -4 }, { 130365, 10, -4 }, { 107874, 10, -4 }, { 111747, 10, -4 }, { 145831, 10, -4 }, { 133965, 10, -4 }, { 123023, 10, -4 }, { 135129, 10, -4 }, { 129434, 10, -4 }, { 143147, 10, -4 }, { 7602, 10, -3 }, { 110975, 10, -4 }, { 6728, 10, -3 }, { 109795, 10, -4 }, { 54748, 10, -4 }, { 14252, 10, -3 }, { 38597, 10, -4 }, { 156147, 10, -4 }, { 51386, 10, -4 }, { 117426, 10, -4 }, { 34779, 10, -4 }, { 131438, 10, -4 }, { 23093, 10, -4 }, { 163997, 10, -4 }, { 20371, 10, -4 }, { 149374, 10, -4 }, { 1383, 10, -3 }, { 163448, 10, -4 } }, y { { -25682, 10, -4 }, { 21249, 10, -4 }, { 1181, 10, -4 }, { -28258, 10, -4 }, { -23258, 10, -4 }, { 11171, 10, -4 }, { -33262, 10, -4 }, { 5794, 10, -4 }, { -7911, 10, -4 }, { 2157, 10, -4 }, { -23258, 10, -4 }, { -13258, 10, -4 }, { -13258, 10, -4 }, { -8258, 10, -4 }, { -38673, 10, -4 }, { -28326, 10, -4 }, { 4587, 10, -4 }, { 1828, 10, -3 }, { -1305, 10, -3 }, { 7435, 10, -4 }, { -28604, 10, -4 }, { -8189, 10, -4 }, { -42008, 10, -4 }, { 1986, 10, -4 }, { -5598, 10, -4 }, { 16481, 10, -4 }, { -39744, 10, -4 }, { -1621, 10, -3 }, { -23466, 10, -4 }, { 2227, 10, -4 }, { -4395, 10, -3 }, { -38742, 10, -4 }, { 1348, 10, -3 }, { 28426, 10, -4 }, { -24976, 10, -4 }, { 15779, 10, -4 }, { -25193, 10, -4 }, { 19554, 10, -4 }, { -32275, 10, -4 }, { 4876, 10, -4 }, { -50066, 10, -4 }, { -20971, 10, -4 }, { -54052, 10, -4 }, { -38979, 10, -4 }, { -707, 10, -3 }, { 33741, 10, -4 }, { -41968, 10, -4 }, { -2334, 10, -4 }, { -17513, 10, -4 }, { 29561, 10, -4 }, { -57027, 10, -4 }, { -31085, 10, -4 }, { -49134, 10, -4 }, { 31024, 10, -4 }, { 34758, 10, -4 }, { -67455, 10, -4 }, { -11693, 10, -4 }, { -47982, 10, -4 }, { -5162, 10, -4 }, { -59001, 10, -4 }, { 17313, 10, -4 }, { -64193, 10, -4 }, { -36555, 10, -4 }, { -52635, 10, -4 }, { -58036, 10, -4 }, { -28229, 10, -4 }, { -65017, 10, -4 }, { -46708, 10, -4 }, { -48029, 10, -4 }, { -38329, 10, -4 }, { -50354, 10, -4 }, { -14657, 10, -4 }, { -17396, 10, -4 }, { 31233, 10, -4 }, { -48796, 10, -4 }, { -2518, 10, -3 }, { -40707, 10, -4 }, { -43524, 10, -4 }, { -32832, 10, -4 }, { -3527, 10, -3 }, { -18157, 10, -4 }, { 36607, 10, -4 }, { -8506, 10, -4 }, { 35656, 10, -4 }, { -9913, 10, -4 }, { 46595, 10, -4 }, { -188, 10, -4 }, { 45546, 10, -4 }, { -27181, 10, -4 }, { 32026, 10, -4 }, { -584, 10, -4 }, { 51224, 10, -4 }, { -10692, 10, -4 }, { 52003, 10, -4 }, { -2796, 10, -3 }, { 37434, 10, -4 }, { -19716, 10, -4 }, { 47422, 10, -4 }, { 8049, 10, -4 }, { 61624, 10, -4 }, { -2197, 10, -4 }, { 62414, 10, -4 }, { 7237, 10, -4 }, { 67257, 10, -4 }, { -20501, 10, -4 }, { 52775, 10, -4 }, { -3346, 10, -4 }, { 67455, 10, -4 }, { -12402, 10, -4 }, { 62686, 10, -4 }, { -43212, 10, -4 }, { -3764, 10, -3 }, { 456, 10, -3 }, { -3278, 10, -4 }, { -19402, 10, -4 }, { 18578, 10, -4 }, { -5133, 10, -3 }, { -42306, 10, -4 }, { -4832, 10, -4 }, { -8861, 10, -4 }, { -55381, 10, -4 }, { -44159, 10, -4 }, { -16617, 10, -4 }, { -16277, 10, -4 }, { -36928, 10, -4 }, { -48224, 10, -4 }, { -28884, 10, -4 }, { -38162, 10, -4 }, { -8145, 10, -4 }, { 32201, 10, -4 }, { 5318, 10, -4 }, { 48209, 10, -4 }, { -32292, 10, -4 }, { 25833, 10, -4 }, { -33555, 10, -4 }, { 34594, 10, -4 }, { 13633, 10, -4 }, { 64443, 10, -4 }, { 12335, 10, -4 }, { 73451, 10, -4 }, { -26116, 10, -4 }, { 49894, 10, -4 }, { 165, 10, -3 }, { 73654, 10, -4 }, { -13007, 10, -4 }, { 65936, 10, -4 } }, style { annotation { 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, 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 }, aid1 { 4, 5, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 25, 26, 27, 28, 29, 30, 31, 31, 32, 33, 33, 34, 37, 37, 38, 38, 39, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 48, 49, 50, 51, 52, 53, 54, 54, 55, 56, 56, 57, 57, 60, 61, 62, 63, 64, 64, 65, 66, 67, 68, 69, 73, 73, 74, 74, 75, 75, 76, 76, 77, 78, 81, 81, 82, 82, 83, 84, 85, 85, 86, 86, 87, 88, 89, 90, 91, 92, 93, 93, 94, 94, 95, 96, 97, 98, 99, 100, 101, 101, 102, 102, 105, 106, 107, 108 }, aid2 { 15, 16, 36, 13, 19, 14, 20, 13, 21, 14, 22, 14, 27, 31, 28, 32, 25, 33, 26, 34, 25, 29, 26, 30, 27, 29, 28, 30, 37, 38, 41, 42, 39, 40, 32, 43, 44, 34, 45, 46, 39, 49, 40, 50, 47, 48, 47, 51, 48, 52, 51, 53, 52, 53, 49, 54, 50, 55, 56, 57, 60, 61, 62, 63, 64, 55, 65, 66, 60, 62, 61, 63, 65, 66, 67, 68, 67, 68, 69, 70, 69, 70, 70, 81, 83, 82, 84, 77, 78, 79, 80, 79, 80, 85, 89, 86, 90, 87, 88, 91, 93, 92, 94, 91, 92, 95, 96, 99, 100, 97, 101, 98, 102, 97, 98, 105, 106, 103, 104, 103, 107, 104, 108, 109, 110, 109, 110 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 576, 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 2 }, { 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 4 }, { 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 '00000371F07F0000000000000000000000001830000183060C103060C1 830608000000C15400001C00000000000E08C1180430C0C2000000A00234634400820000200200 08880020648808202280919180200060800008C8071080C00FC800024000120000900004800024 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/C108H36N2/c1-7-33-15-17-37-21-25-41(39-23-19-35(9-1 )43(33)45(37)39)109-29-103-27-3-5-31-11-13-32(14-12-31)6-4-28-104(30-110-42-26 -22-38-18-16-34-8-2-10-36-20-24-40(42)46(38)44(34)36)106-97-83-75-64-56-49-47- 48-50-55(49)68(75)76-65-57(50)54-59-52(48)61-60-51(47)58-53(56)62-69-77-66(58) 71(60)81-82-72(61)67(59)78-70-63(54)74(65)86-90-80(70)92-88(78)96(82)105(103)9 5(81)87(77)91-79(69)89(85(97)73(62)64)99(106)93-94(102(92)108(103,105)101(91)9 3)100(90)107(104,106)98(86)84(76)83/h1-2,7-26,29-30H,3-6,27-28H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "PJLNPAHORNWQLJ-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 { 239, 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 { 1361291204, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C108H36N2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 136145484, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%14 =C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8C8 =C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=C3C =CC4=CC=CC5=C4C3=C(C=C5)C=C1)C=NC1=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C1)C=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%14 =C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8C8 =C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=C3C =CC4=CC=CC5=C4C3=C(C=C5)C=C1)C=NC1=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C1)C=C2" }, { 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 { 247, 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 { 1360287849, 10, -6 } } }, count { heavy-atom 110, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }