PC-Compounds ::= { { id { id cid 70029123 }, 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 }, element { cl, o, o, o, o, o, o, o, 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, 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, 2, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 22, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32, 34, 35, 35, 36, 37, 37, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 33, 17, 22, 20, 21, 28, 69, 28, 34, 39, 36, 40, 12, 15, 20, 18, 21, 23, 12, 13, 28, 41, 42, 43, 14, 44, 45, 15, 46, 47, 48, 49, 18, 25, 26, 27, 19, 21, 50, 51, 52, 20, 53, 54, 24, 29, 55, 24, 30, 31, 56, 57, 58, 59, 60, 61, 62, 63, 64, 34, 35, 32, 65, 33, 66, 33, 67, 36, 37, 68, 38, 38, 70, 71, 72, 73, 74, 75, 76, 77 }, order { single, single, single, double, 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, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 28, below 41, parity any, type tetrahedral }, tetrahedral { center 17, above 2, top 19, bottom 21, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 2, top 29, bottom 24, below 55, parity counterclockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, 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 }, conformers { { x { { -34424, 10, -4 }, { -3683, 10, -4 }, { 18824, 10, -4 }, { 1169, 10, -3 }, { 71562, 10, -4 }, { 53778, 10, -4 }, { -12928, 10, -4 }, { -3285, 10, -3 }, { 33705, 10, -4 }, { -1771, 10, -4 }, { 54887, 10, -4 }, { 39581, 10, -4 }, { 60529, 10, -4 }, { 53713, 10, -4 }, { 38541, 10, -4 }, { -12645, 10, -4 }, { 7573, 10, -4 }, { -1034, 10, -4 }, { 19448, 10, -4 }, { 23904, 10, -4 }, { 5923, 10, -4 }, { -16419, 10, -4 }, { -101, 10, -2 }, { -16782, 10, -4 }, { -13426, 10, -4 }, { -25823, 10, -4 }, { -10971, 10, -4 }, { 59688, 10, -4 }, { -27213, 10, -4 }, { -11764, 10, -4 }, { -24089, 10, -4 }, { -19273, 10, -4 }, { -25304, 10, -4 }, { -24931, 10, -4 }, { -39505, 10, -4 }, { -3494, 10, -3 }, { -49513, 10, -4 }, { -47231, 10, -4 }, { -13124, 10, -4 }, { -43605, 10, -4 }, { 58542, 10, -4 }, { 36358, 10, -4 }, { 35795, 10, -4 }, { 59031, 10, -4 }, { 71337, 10, -4 }, { 56579, 10, -4 }, { 5721, 10, -3 }, { 35421, 10, -4 }, { 33919, 10, -4 }, { 9538, 10, -4 }, { 225, 10, -4 }, { 8308, 10, -4 }, { 2776, 10, -3 }, { 16369, 10, -4 }, { -18104, 10, -4 }, { -4067, 10, -4 }, { -2142, 10, -3 }, { -15579, 10, -4 }, { -25537, 10, -4 }, { -34074, 10, -4 }, { -2871, 10, -3 }, { -19233, 10, -4 }, { -1651, 10, -4 }, { -10674, 10, -4 }, { -6862, 10, -4 }, { -29182, 10, -4 }, { -20156, 10, -4 }, { -41438, 10, -4 }, { 74875, 10, -4 }, { -59084, 10, -4 }, { -55461, 10, -4 }, { -22032, 10, -4 }, { -12422, 10, -4 }, { -4315, 10, -4 }, { -40204, 10, -4 }, { -46019, 10, -4 }, { -52361, 10, -4 } }, y { { -3228, 10, -4 }, { 4577, 10, -4 }, { 26114, 10, -4 }, { -22778, 10, -4 }, { -5656, 10, -4 }, { 5668, 10, -4 }, { 26627, 10, -4 }, { 45243, 10, -4 }, { 13655, 10, -4 }, { -26072, 10, -4 }, { 1218, 10, -4 }, { 826, 10, -4 }, { 13461, 10, -4 }, { 26426, 10, -4 }, { 25295, 10, -4 }, { -46941, 10, -4 }, { -3488, 10, -4 }, { -40627, 10, -4 }, { 2821, 10, -4 }, { 15274, 10, -4 }, { -18243, 10, -4 }, { -1253, 10, -4 }, { -20582, 10, -4 }, { -8191, 10, -4 }, { -41036, 10, -4 }, { -4384, 10, -3 }, { -62203, 10, -4 }, { 823, 10, -4 }, { 9184, 10, -4 }, { -27642, 10, -4 }, { -2908, 10, -4 }, { -22319, 10, -4 }, { -9902, 10, -4 }, { 22642, 10, -4 }, { 5152, 10, -4 }, { 32068, 10, -4 }, { 14579, 10, -4 }, { 28038, 10, -4 }, { 33001, 10, -4 }, { 54214, 10, -4 }, { -7892, 10, -4 }, { -779, 10, -4 }, { -7693, 10, -4 }, { 12176, 10, -4 }, { 14309, 10, -4 }, { 28745, 10, -4 }, { 34736, 10, -4 }, { 24049, 10, -4 }, { 34496, 10, -4 }, { -304, 10, -3 }, { -45512, 10, -4 }, { -43064, 10, -4 }, { -4035, 10, -4 }, { 6006, 10, -4 }, { -8899, 10, -4 }, { -42642, 10, -4 }, { -45841, 10, -4 }, { -30312, 10, -4 }, { -4706, 10, -3 }, { -49369, 10, -4 }, { -33317, 10, -4 }, { -66815, 10, -4 }, { -64818, 10, -4 }, { -66734, 10, -4 }, { -37095, 10, -4 }, { 6642, 10, -4 }, { -27918, 10, -4 }, { -5303, 10, -4 }, { -6006, 10, -4 }, { 11428, 10, -4 }, { 34788, 10, -4 }, { 3047, 10, -3 }, { 43839, 10, -4 }, { 29662, 10, -4 }, { 64244, 10, -4 }, { 54529, 10, -4 }, { 51999, 10, -4 } }, z { { -4361, 10, -3 }, { 8583, 10, -4 }, { 8648, 10, -4 }, { 19537, 10, -4 }, { 7377, 10, -4 }, { 16042, 10, -4 }, { 286, 10, -4 }, { 4971, 10, -4 }, { -4126, 10, -4 }, { 833, 10, -4 }, { -7733, 10, -4 }, { -8246, 10, -4 }, { -15019, 10, -4 }, { -10605, 10, -4 }, { -11561, 10, -4 }, { 1002, 10, -3 }, { 5683, 10, -4 }, { 2018, 10, -4 }, { 12907, 10, -4 }, { 5665, 10, -4 }, { 9621, 10, -4 }, { 5764, 10, -4 }, { -9524, 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18349, 10, -4 }, { 1473, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042C8F4300000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1464539, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66066, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "107951 10 18341910566545344439", "11115154 58 17412435290360069655", "11445158 3 17678459666930324230", "11763715 3 17541968797333902694", "12156800 1 17686668827165149783", "12160290 23 18198602505971855899", "131258 38 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"Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 5 6 28 anion", "4 16 25 26 27 hydrophobe", "6 23 24 30 31 32 33 rings", "6 29 34 35 36 37 38 rings", "6 9 11 12 13 14 15 rings", "7 2 10 17 21 22 23 24 rings" } } }, count { heavy-atom 40, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }