PC-Compounds ::= { { id { id cid 57525868 }, 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 }, element { f, f, f, f, f, f, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27 }, aid2 { 28, 28, 28, 29, 29, 29, 17, 22, 15, 20, 29, 16, 12, 13, 15, 14, 18, 17, 30, 31, 16, 19, 16, 32, 33, 21, 34, 20, 35, 21, 36, 23, 24, 26, 37, 27, 38, 26, 27, 28, 39, 40 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 48522, 10, -4 }, { 55151, 10, -4 }, { 65577, 10, -4 }, { -50895, 10, -4 }, { -50337, 10, -4 }, { -31834, 10, -4 }, { 18637, 10, -4 }, { -2993, 10, -4 }, { -47689, 10, -4 }, { -21853, 10, -4 }, { -10018, 10, -4 }, { -19296, 10, -4 }, { -2219, 10, -4 }, { -25296, 10, -4 }, { -9497, 10, -4 }, { -19524, 10, -4 }, { 10764, 10, -4 }, { -22745, 10, -4 }, { -34809, 10, -4 }, { -38347, 10, -4 }, { -32378, 10, -4 }, { 26994, 10, -4 }, { 30117, 10, -4 }, { 32385, 10, -4 }, { 44019, 10, -4 }, { 3863, 10, -3 }, { 40898, 10, -4 }, { 53122, 10, -4 }, { -45088, 10, -4 }, { 147, 10, -4 }, { -8143, 10, -4 }, { 8291, 10, -4 }, { 16333, 10, -4 }, { -18249, 10, -4 }, { -39335, 10, -4 }, { -35265, 10, -4 }, { 25937, 10, -4 }, { 30445, 10, -4 }, { 40935, 10, -4 }, { 45104, 10, -4 } }, y { { -32362, 10, -4 }, { -23632, 10, -4 }, { -18968, 10, -4 }, { -38231, 10, -4 }, { -26935, 10, -4 }, { -30209, 10, -4 }, { 23334, 10, -4 }, { 35382, 10, -4 }, { -15937, 10, -4 }, { 17585, 10, -4 }, { 24373, 10, -4 }, { 14098, 10, -4 }, { 30759, 10, -4 }, { 9888, 10, -4 }, { 27363, 10, -4 }, { 17928, 10, -4 }, { 23333, 10, -4 }, { 827, 10, -3 }, { -8, 10, -3 }, { -6014, 10, -4 }, { -1884, 10, -4 }, { 12632, 10, -4 }, { 8384, 10, -4 }, { 5995, 10, -4 }, { -9141, 10, -4 }, { -2502, 10, -4 }, { -489, 10, -3 }, { -20777, 10, -4 }, { -27761, 10, -4 }, { 40869, 10, -4 }, { 31771, 10, -4 }, { 13149, 10, -4 }, { 28404, 10, -4 }, { 1127, 10, -3 }, { -3084, 10, -4 }, { -6647, 10, -4 }, { 13517, 10, -4 }, { 9158, 10, -4 }, { -5653, 10, -4 }, { -9963, 10, -4 } }, z { { -2962, 10, -4 }, { 15817, 10, -4 }, { -2685, 10, -4 }, { -5315, 10, -4 }, { 13385, 10, -4 }, { 1749, 10, -4 }, { -5038, 10, -4 }, { 15885, 10, -4 }, { -6491, 10, -4 }, { 27911, 10, -4 }, { -3973, 10, -4 }, { -6516, 10, -4 }, { -14295, 10, -4 }, { 5333, 10, -4 }, { 9536, 10, -4 }, { 16072, 10, -4 }, { -16876, 10, -4 }, { -18572, 10, -4 }, { 5826, 10, -4 }, { -63, 10, -2 }, { -18377, 10, -4 }, { -3179, 10, -4 }, { 9736, 10, -4 }, { -142, 10, -2 }, { 607, 10, -4 }, { 11628, 10, -4 }, { -12307, 10, -4 }, { 2625, 10, -4 }, { 974, 10, -4 }, { -10759, 10, -4 }, { -23444, 10, -4 }, { -2014, 10, -3 }, { -24837, 10, -4 }, { -27966, 10, -4 }, { 15204, 10, -4 }, { -27719, 10, -4 }, { 18353, 10, -4 }, { -24406, 10, -4 }, { 21767, 10, -4 }, { -2095, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "036DC66C00000003" }, { 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 { 803057, 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 { 35616, 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 { "10042902 136 18336833000863587558", "10074138 170 17701837496393101657", "10928967 22 18117289055843354482", "11387372 6 17841728304585576062", "11607047 191 16625193394938967233", "12633257 1 17632018525093097520", "12824470 246 18340213006750081181", "13383661 66 17969235584241066571", "13944108 23 11707547006237520658", "14848178 5 18410283739851606636", "14856354 85 17986679156633772620", "14866123 147 18339644439416929273", "14950920 106 17274819172948593970", "15142526 21 11383849168338851749", "15163728 17 10954002759665337329", "15475509 35 17765999781110528075", "17780758 139 17916297230826865408", "19319366 153 17692535932500629244", "20775438 99 17613706442131551491", "20775530 9 18337383932923897670", "21315759 148 17632015227159094358", "21315759 227 18341609274816409454", "21475661 188 10158884371729430517", "21864079 5 10231756686645564708", "25222932 49 17768811210113301100", "2838139 119 9655312422790025673", "312425 83 11314321512107322464", "345986 75 17844824770227071081", "44062 13 18113891646454212317", "463206 1 18261111837701689642", "484985 159 18119241766486536052", "508706 21 18196092132042353166", "56633871 153 18338245851477171147", "57527585 103 17606715523927032691", "7970288 3 18408603664805207526", "88748 71 18263086659801984935", "9981440 41 15481257172537508301" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52471, 10, -2 }, { 1275, 10, -2 }, { 446, 10, -2 }, { 189, 10, -2 }, { 1042, 10, -2 }, { 185, 10, -2 }, { -4, 10, -1 }, { 1701, 10, -2 }, { -63, 10, -2 }, { -245, 10, -2 }, { -52, 10, -2 }, { -69, 10, -2 }, { -112, 10, -2 }, { -104, 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 { 1149699, 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 { 2859, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 135, 134, 155, 43, 137, 70, 27, 122, 104, 98, 76, 77, 159, 91, 114, 68, 129, 118, 1, 138, 54, 45, 144, 59, 61, 120, 115, 23, 79, 7, 80, 126, 35, 139, 96, 49, 46, 94, 130, 151, 141, 89, 87, 81, 88, 31, 92, 147, 156, 66, 11, 133, 72, 157, 154, 60, 145, 101, 44, 53, 140, 143, 47, 105, 9, 146, 84, 128, 90, 50, 37, 164, 111, 85, 20, 158, 40, 132, 63, 15, 86, 36, 103, 26, 73, 127, 8, 28, 67, 136, 74, 112, 10, 65, 18, 99, 117, 14, 131, 109, 64, 93, 123, 100, 24, 32, 34, 149, 116, 48, 30, 83, 78, 52, 160, 95, 153, 150, 42, 75, 102, 58, 22, 41, 71, 13, 110, 142, 5, 12, 69, 163, 161, 121, 17, 113, 148, 82, 16, 165, 39, 33, 57, 6, 162, 119, 25, 29, 2, 62, 108, 4, 38, 107, 152, 51, 21, 55, 124, 97, 19, 56, 125, 106 } } } } }, 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 { "36", "1 -0.34", "10 -0.57", "11 -0.48", "12 0.12", "13 0.3", "14 0.09", "15 0.63", "16 0.48", "17 0.28", "18 -0.15", "19 -0.15", "2 -0.34", "20 0.08", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 1.16", "29 1.3", "3 -0.34", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "5 -0.34", "6 -0.34", "7 -0.36", "8 -0.57", "9 -0.36" } }, { 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 { 72, 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 { "7", "1 10 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "5 11 12 14 15 16 rings", "6 12 14 18 19 20 21 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 29, 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 1 } } }