PC-Compounds ::= { { id { id cid 69934456 }, 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 }, element { 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, 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, 4, 4, 5, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 15, 15, 15, 16, 16, 16, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 11, 17, 12, 18, 13, 41, 14, 42, 13, 14, 23, 29, 24, 30, 17, 18, 12, 13, 31, 14, 32, 17, 19, 21, 18, 20, 22, 23, 33, 24, 34, 25, 35, 26, 36, 27, 28, 27, 37, 28, 38, 39, 40, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 13, bottom 12, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 14, bottom 11, below 32, 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 }, conformers { { x { { 15685, 10, -4 }, { -10095, 10, -4 }, { 4799, 10, -4 }, { 8678, 10, -4 }, { 9607, 10, -4 }, { -2358, 10, -4 }, { 16721, 10, -4 }, { -29059, 10, -4 }, { 37323, 10, -4 }, { -28559, 10, -4 }, { 10936, 10, -4 }, { -1525, 10, -4 }, { 8348, 10, -4 }, { 1446, 10, -4 }, { 32826, 10, -4 }, { -31245, 10, -4 }, { 29152, 10, -4 }, { -23427, 10, -4 }, { 22925, 10, -4 }, { -2642, 10, -3 }, { 46182, 10, -4 }, { -43416, 10, -4 }, { 26379, 10, -4 }, { -33765, 10, -4 }, { 49636, 10, -4 }, { -50762, 10, -4 }, { 39734, 10, -4 }, { -45936, 10, -4 }, { 3271, 10, -4 }, { -3708, 10, -3 }, { 18589, 10, -4 }, { -6618, 10, -4 }, { 12625, 10, -4 }, { -17008, 10, -4 }, { 54044, 10, -4 }, { -47297, 10, -4 }, { 60034, 10, -4 }, { -60234, 10, -4 }, { 42487, 10, -4 }, { -52146, 10, -4 }, { 3319, 10, -4 }, { 10466, 10, -4 }, { 19, 10, -2 }, { -94, 10, -4 }, { -3068, 10, -4 }, { -38092, 10, -4 }, { -46783, 10, -4 }, { -31829, 10, -4 } }, y { { -9562, 10, -4 }, { -14025, 10, -4 }, { -37118, 10, -4 }, { -39126, 10, -4 }, { -155, 10, -2 }, { -2066, 10, -3 }, { 37649, 10, -4 }, { 28778, 10, -4 }, { -16208, 10, -4 }, { -27483, 10, -4 }, { -2261, 10, -3 }, { -25347, 10, -4 }, { -24473, 10, -4 }, { -27804, 10, -4 }, { 6333, 10, -4 }, { -395, 10, -3 }, { -7692, 10, -4 }, { -16528, 10, -4 }, { 15512, 10, -4 }, { 6632, 10, -4 }, { 10328, 10, -4 }, { -2716, 10, -4 }, { 28689, 10, -4 }, { 18449, 10, -4 }, { 23504, 10, -4 }, { 91, 10, -2 }, { 32685, 10, -4 }, { 19683, 10, -4 }, { 32894, 10, -4 }, { 40565, 10, -4 }, { -30028, 10, -4 }, { -3432, 10, -3 }, { 12176, 10, -4 }, { 5849, 10, -4 }, { 3332, 10, -4 }, { -10857, 10, -4 }, { 26617, 10, -4 }, { 10054, 10, -4 }, { 42935, 10, -4 }, { 28569, 10, -4 }, { -38076, 10, -4 }, { -40722, 10, -4 }, { 25132, 10, -4 }, { 2967, 10, -3 }, { 41338, 10, -4 }, { 45227, 10, -4 }, { 38607, 10, -4 }, { 47734, 10, -4 } }, z { { 2597, 10, -4 }, { -2142, 10, -4 }, { 23645, 10, -4 }, { -19663, 10, -4 }, { 28544, 10, -4 }, { -26886, 10, -4 }, { -9478, 10, -4 }, { 13998, 10, -4 }, { 6789, 10, -4 }, { -4948, 10, -4 }, { 5428, 10, -4 }, { -3008, 10, -4 }, { 20297, 10, -4 }, { -17703, 10, -4 }, { 451, 10, -4 }, { -2213, 10, -4 }, { 3653, 10, -4 }, { -3278, 10, -4 }, { -3054, 10, -4 }, { 5489, 10, -4 }, { 947, 10, -4 }, { -8917, 10, -4 }, { -6062, 10, -4 }, { 6487, 10, -4 }, { -2062, 10, -4 }, { -7916, 10, -4 }, { -5564, 10, -4 }, { -216, 10, -4 }, { -979, 10, -3 }, { 14575, 10, -4 }, { 2774, 10, -4 }, { 737, 10, -4 }, { -3369, 10, -4 }, { 1088, 10, -3 }, { 3655, 10, -4 }, { -14981, 10, -4 }, { -1677, 10, -4 }, { -13145, 10, -4 }, { -7895, 10, -4 }, { 121, 10, -4 }, { 33294, 10, -4 }, { -29176, 10, -4 }, { -17396, 10, -4 }, { 122, 10, -4 }, { -12694, 10, -4 }, { 4716, 10, -4 }, { 19262, 10, -4 }, { 20973, 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 "042B1D7800000001" }, { 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 { 909819, 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 { 61022, 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 { "10708813 3 18410015429050482613", "11513181 2 17701258019278463501", "11763715 3 16751013225599692166", "12156800 1 16522780789055457612", "12788726 201 17761788650774513717", "12978246 48 18338519741452349585", "13583140 156 17823141116985450947", "13590594 115 17758676655417097066", "14117953 113 18050840027257602157", "14787075 74 17395002597283312763", "15297060 5 17917997174144335841", "17977149 70 17334791777140390350", "21716022 299 15337450964466657775", "21860390 5 18266743480477623462", "23559900 14 17485357881852204679", "245318 6 18042419082306600997", "3493558 16 18129387011915820078", "392239 28 17752775902875713939", "469060 322 14347743426861046050", "474 4 18260543433203047371", "5081480 168 17126240904124989695", "5895379 119 18342449374935676152", "6287921 2 17913493441578843397", "7288768 16 17678168506928331930" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55869, 10, -2 }, { 928, 10, -2 }, { 587, 10, -2 }, { 185, 10, -2 }, { 161, 10, -2 }, { 81, 10, -2 }, { -47, 10, -2 }, { 905, 10, -2 }, { 38, 10, -2 }, { -58, 10, -2 }, { -5, 10, -2 }, { 14, 10, -2 }, { -176, 10, -2 }, { -248, 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 { 1188511, 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 { 3082, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 70, 66, 53, 41, 11, 76, 28, 67, 58, 43, 18, 42, 4, 25, 16, 26, 78, 64, 19, 38, 49, 37, 36, 50, 57, 60, 56, 27, 55, 20, 35, 10, 63, 33, 2, 45, 30, 72, 15, 7, 54, 59, 22, 68, 52, 17, 71, 48, 29, 65, 73, 8, 44, 3, 9, 39, 47, 23, 40, 12, 69, 75, 77, 51, 32, 46, 21, 62, 13, 74, 61, 24, 5, 34, 14, 31, 6 } } } } }, 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 { "40", "1 -0.43", "10 -0.57", "11 0.34", "12 0.34", "13 0.66", "14 0.66", "15 0.09", "16 0.09", "17 0.63", "18 0.63", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.65", "30 0.28", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.5", "42 0.5", "5 -0.57", "6 -0.57", "7 -0.36", "8 -0.36", "9 -0.57" } }, { 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 { 11, 10, 0 } }, { 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 10 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 3 5 13 anion", "3 4 6 14 anion", "6 15 19 21 23 25 27 rings", "6 16 20 22 24 26 28 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }