PC-Compounds ::= { { id { id cid 53206956 }, 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 }, element { s, o, o, o, o, 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, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 24, 24, 25, 25, 26, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 40, 40 }, aid2 { 2, 3, 16, 17, 23, 27, 9, 10, 11, 14, 21, 23, 15, 27, 61, 12, 41, 42, 13, 43, 44, 15, 45, 46, 18, 47, 48, 19, 49, 50, 16, 22, 51, 52, 25, 20, 29, 30, 53, 54, 31, 55, 56, 23, 32, 28, 57, 58, 24, 59, 26, 27, 26, 60, 62, 35, 36, 33, 63, 64, 65, 66, 67, 68, 69, 34, 70, 34, 71, 72, 37, 73, 38, 74, 39, 40, 39, 75, 76, 77, 78, 79 }, order { 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, single, single, double, single, single, single, single, single, double, single, single, single, single, 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, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, 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, 78, 79 }, conformers { { x { { 38506, 10, -4 }, { 38618, 10, -4 }, { 46264, 10, -4 }, { 28149, 10, -4 }, { -20784, 10, -4 }, { -45705, 10, -4 }, { 14667, 10, -4 }, { -28303, 10, -4 }, { -56129, 10, -4 }, { -45784, 10, -4 }, { -47511, 10, -4 }, { -51419, 10, -4 }, { -32391, 10, -4 }, { 12057, 10, -4 }, { -42424, 10, -4 }, { 21738, 10, -4 }, { 4325, 10, -3 }, { -38957, 10, -4 }, { -20898, 10, -4 }, { 36146, 10, -4 }, { 3998, 10, -4 }, { -118, 10, -3 }, { 26104, 10, -4 }, { -4513, 10, -4 }, { 18433, 10, -4 }, { 5306, 10, -4 }, { -18269, 10, -4 }, { 1143, 10, -4 }, { 53499, 10, -4 }, { -33999, 10, -4 }, { -7491, 10, -4 }, { 39515, 10, -4 }, { 56712, 10, -4 }, { 49711, 10, -4 }, { -11604, 10, -4 }, { 11242, 10, -4 }, { -14254, 10, -4 }, { 8593, 10, -4 }, { -4154, 10, -4 }, { -27881, 10, -4 }, { -65479, 10, -4 }, { -58668, 10, -4 }, { -53963, 10, -4 }, { -47338, 10, -4 }, { -58047, 10, -4 }, { -41982, 10, -4 }, { -49475, 10, -4 }, { -59491, 10, -4 }, { -3041, 10, -3 }, { -32841, 10, -4 }, { -4405, 10, -3 }, { -47572, 10, -4 }, { -3084, 10, -3 }, { -41291, 10, -4 }, { -20533, 10, -4 }, { -22474, 10, -4 }, { -4882, 10, -4 }, { 6842, 10, -4 }, { -8893, 10, -4 }, { 25883, 10, -4 }, { -25902, 10, -4 }, { 295, 10, -3 }, { 59041, 10, -4 }, { -31236, 10, -4 }, { -25193, 10, -4 }, { -41723, 10, -4 }, { -5433, 10, -4 }, { 574, 10, -4 }, { -7284, 10, -4 }, { 3429, 10, -3 }, { 64661, 10, -4 }, { 52239, 10, -4 }, { -19417, 10, -4 }, { 21184, 10, -4 }, { 1645, 10, -3 }, { -6093, 10, -4 }, { -34249, 10, -4 }, { -32529, 10, -4 }, { -27506, 10, -4 } }, y { { 4429, 10, -4 }, { 17361, 10, -4 }, { 2257, 10, -4 }, { 5693, 10, -4 }, { -16652, 10, -4 }, { -16085, 10, -4 }, { 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{ -322, 10, -3 }, { 2717, 10, -4 }, { -8741, 10, -4 }, { -16096, 10, -4 }, { 5964, 10, -4 }, { 19992, 10, -4 }, { 20031, 10, -4 }, { -36041, 10, -4 }, { -28637, 10, -4 }, { -44511, 10, -4 }, { -19999, 10, -4 }, { -33892, 10, -4 }, { -35923, 10, -4 }, { 19798, 10, -4 }, { 32241, 10, -4 }, { 53782, 10, -4 }, { 58577, 10, -4 }, { 46365, 10, -4 }, { 33215, 10, -4 }, { 49547, 10, -4 } }, z { { 11455, 10, -4 }, { 4911, 10, -4 }, { 23517, 10, -4 }, { -27856, 10, -4 }, { 34847, 10, -4 }, { -249, 10, -3 }, { -8931, 10, -4 }, { 17146, 10, -4 }, { -7924, 10, -4 }, { -9413, 10, -4 }, { 1185, 10, -3 }, { -20969, 10, -4 }, { -7543, 10, -4 }, { 4701, 10, -4 }, { 19435, 10, -4 }, { 14869, 10, -4 }, { -205, 10, -4 }, { -18731, 10, -4 }, { -13346, 10, -4 }, { -12122, 10, -4 }, { -15773, 10, -4 }, { 8489, 10, -4 }, { -16595, 10, -4 }, { 21654, 10, -4 }, { 28105, 10, -4 }, { 31457, 10, -4 }, { 25101, 10, -4 }, { -9119, 10, -4 }, { 2882, 10, -4 }, { -31732, 10, -4 }, { -11209, 10, -4 }, { -21149, 10, -4 }, { -6127, 10, -4 }, { -18113, 10, -4 }, { -4124, 10, -4 }, { -7928, 10, -4 }, { 2062, 10, -4 }, { -1739, 10, -4 }, { 3253, 10, -4 }, { 7402, 10, -4 }, { -9592, 10, -4 }, { -1076, 10, -4 }, { -5833, 10, -4 }, { -20199, 10, -4 }, { 14332, 10, -4 }, { 15613, 10, -4 }, { -28703, 10, -4 }, { -24846, 10, -4 }, { 2962, 10, -4 }, { -12758, 10, -4 }, { 30168, 10, -4 }, { 16702, 10, -4 }, { -14489, 10, -4 }, { -1162, 10, -3 }, { -8706, 10, -4 }, { -24084, 10, -4 }, { -16879, 10, -4 }, { -2613, 10, -3 }, { 931, 10, -4 }, { 36005, 10, -4 }, { 9677, 10, -4 }, { 41778, 10, -4 }, { 12194, 10, -4 }, { -38911, 10, -4 }, { -29978, 10, -4 }, { -36289, 10, -4 }, { -543, 10, -4 }, { -15475, 10, -4 }, { -16031, 10, -4 }, { -30635, 10, -4 }, { -3784, 10, -4 }, { -25137, 10, -4 }, { -484, 10, -3 }, { -11881, 10, -4 }, { -839, 10, -4 }, { 8029, 10, -4 }, { -526, 10, -4 }, { 11349, 10, -4 }, { 15622, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032BDFAC00000002" }, { 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 { 1005492, 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 { 60929, 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 { "11399939 17 16394346411089097013", "11513181 2 18341347672468819072", "11578080 2 18268449953628056144", "12160290 23 18042120960416068556", "131258 38 17031963567491006537", "13692114 37 18051698746266422609", "13782708 43 18200596870332181990", "14395042 70 10965374102305187577", "18603816 31 17542797408896909358", "19315092 285 15192425548408893077", "20775438 99 17543621385303102491", "23536364 44 17895200969738150817" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 78861, 10, -2 }, { 1115, 10, -2 }, { 542, 10, -2 }, { 322, 10, -2 }, { 16, 10, -1 }, { 577, 10, -2 }, { 135, 10, -2 }, { -964, 10, -2 }, { -331, 10, -2 }, { -266, 10, -2 }, { -152, 10, -2 }, { -72, 10, -2 }, { -99, 10, -2 }, { 137, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1661682, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4432, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 18, 106, 112, 151, 48, 149, 35, 3, 45, 32, 37, 91, 126, 59, 131, 6, 4, 128, 115, 12, 100, 86, 94, 99, 117, 150, 44, 71, 104, 135, 141, 47, 120, 52, 125, 28, 60, 98, 29, 57, 70, 103, 46, 142, 113, 33, 62, 78, 30, 122, 80, 61, 14, 50, 38, 24, 39, 31, 119, 137, 41, 72, 56, 13, 21, 36, 143, 101, 102, 92, 82, 110, 108, 139, 79, 109, 43, 111, 124, 42, 138, 25, 53, 148, 136, 89, 77, 51, 74, 63, 105, 107, 66, 40, 93, 16, 19, 75, 20, 144, 127, 65, 140, 54, 145, 88, 130, 49, 10, 114, 146, 132, 68, 121, 67, 55, 147, 27, 123, 84, 5, 17, 73, 23, 9, 118, 64, 96, 81, 22, 95, 85, 69, 1, 15, 83, 133, 97, 26, 129, 116, 90, 34, 11, 134, 76, 8, 87, 58, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "46", "1 1.32", "10 0.27", "11 0.27", "14 0.12", "15 0.3", "16 -0.01", "17 -0.01", "2 -0.65", "20 0.09", "21 0.44", "22 -0.15", "23 0.54", "24 0.09", "25 -0.15", "26 -0.15", "27 0.54", "28 -0.14", "29 -0.15", "3 -0.65", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.14", "38 -0.15", "39 -0.15", "4 -0.57", "40 0.14", "5 -0.57", "59 0.15", "6 -0.81", "60 0.15", "61 0.37", "62 0.15", "63 0.15", "7 -0.48", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "8 -0.73", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 132, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 2 acceptor", "1 3 acceptor", "1 30 hydrophobe", "1 31 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 donor", "6 14 16 22 24 25 26 rings", "6 17 20 29 32 33 34 rings", "6 28 35 36 37 38 39 rings", "7 1 7 14 16 17 20 23 rings" } } }, count { heavy-atom 40, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }