PC-Compounds ::= { { id { id cid 40088366 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 23, 28, 10, 20, 27, 16, 9, 16, 30, 10, 13, 32, 23, 26, 9, 10, 11, 12, 14, 29, 15, 31, 18, 19, 15, 33, 34, 17, 23, 24, 21, 35, 22, 36, 21, 22, 37, 38, 25, 39, 26, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { -15464, 10, -4 }, { 3118, 10, -4 }, { 60566, 10, -4 }, { -38406, 10, -4 }, { -19297, 10, -4 }, { 7095, 10, -4 }, { -7609, 10, -4 }, { -14492, 10, -4 }, { -23329, 10, -4 }, { -765, 10, -4 }, { -18727, 10, -4 }, { -36402, 10, -4 }, { 20702, 10, -4 }, { -31801, 10, -4 }, { -40639, 10, -4 }, { -26789, 10, -4 }, { -19583, 10, -4 }, { 27943, 10, -4 }, { 26858, 10, -4 }, { 47497, 10, -4 }, { 41341, 10, -4 }, { 40254, 10, -4 }, { -14163, 10, -4 }, { -18187, 10, -4 }, { -11509, 10, -4 }, { -645, 10, -3 }, { 66238, 10, -4 }, { 1999, 10, -4 }, { -11946, 10, -4 }, { -9707, 10, -4 }, { -43901, 10, -4 }, { 2628, 10, -4 }, { -35098, 10, -4 }, { -50819, 10, -4 }, { 23882, 10, -4 }, { 21315, 10, -4 }, { 46941, 10, -4 }, { 4441, 10, -3 }, { -2223, 10, -3 }, { -10296, 10, -4 }, { -1156, 10, -4 }, { 76681, 10, -4 }, { 66321, 10, -4 }, { 61318, 10, -4 }, { 2689, 10, -4 }, { 7143, 10, -4 }, { 6912, 10, -4 } }, y { { 18088, 10, -4 }, { -25938, 10, -4 }, { -115, 10, -4 }, { 10777, 10, -4 }, { -962, 10, -4 }, { -15035, 10, -4 }, { 39565, 10, -4 }, { -24655, 10, -4 }, { -1433, 10, -3 }, { -21925, 10, -4 }, { -37925, 10, -4 }, { -17275, 10, -4 }, { -11244, 10, -4 }, { -4087, 10, -3 }, { -30545, 10, -4 }, { 10439, 10, -4 }, { 23363, 10, -4 }, { -14397, 10, -4 }, { -4352, 10, -4 }, { -3768, 10, -4 }, { -10659, 10, -4 }, { -614, 10, -4 }, { 27827, 10, -4 }, { 31468, 10, -4 }, { 43618, 10, -4 }, { 47176, 10, -4 }, { 6908, 10, -4 }, { 15379, 10, -4 }, { -46077, 10, -4 }, { 649, 10, -4 }, { -9926, 10, -4 }, { -12419, 10, -4 }, { -51202, 10, -4 }, { -32854, 10, -4 }, { -19691, 10, -4 }, { -1831, 10, -4 }, { -13132, 10, -4 }, { 4719, 10, -4 }, { 28438, 10, -4 }, { 50096, 10, -4 }, { 56549, 10, -4 }, { 9017, 10, -4 }, { 757, 10, -4 }, { 16565, 10, -4 }, { 8866, 10, -4 }, { 1057, 10, -3 }, { 24869, 10, -4 } }, z { { -23703, 10, -4 }, { -16167, 10, -4 }, { 33, 10, -4 }, { 8533, 10, -4 }, { 1482, 10, -4 }, { 4227, 10, -4 }, { -10166, 10, -4 }, { -1021, 10, -4 }, { 2117, 10, -4 }, { -5095, 10, -4 }, { -287, 10, -4 }, { 5988, 10, -4 }, { 3163, 10, -4 }, { 3585, 10, -4 }, { 6722, 10, -4 }, { 4613, 10, -4 }, { 3197, 10, -4 }, { -8334, 10, -4 }, { 13612, 10, -4 }, { 1068, 10, -4 }, { -9383, 10, -4 }, { 12564, 10, -4 }, { -8748, 10, -4 }, { 14409, 10, -4 }, { 13346, 10, -4 }, { 948, 10, -4 }, { 11084, 10, -4 }, { -27783, 10, -4 }, { -268, 10, -3 }, { -1496, 10, -4 }, { 8521, 10, -4 }, { 12994, 10, -4 }, { 4158, 10, -4 }, { 9722, 10, -4 }, { -16834, 10, -4 }, { 22618, 10, -4 }, { -18362, 10, -4 }, { 21045, 10, -4 }, { 24031, 10, -4 }, { 21953, 10, -4 }, { -409, 10, -4 }, { 8556, 10, -4 }, { 20145, 10, -4 }, { 12666, 10, -4 }, { -36534, 10, -4 }, { -19421, 10, -4 }, { -30084, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0263B32E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 105706, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50748, 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 { "10006869 2 18194119617384181915", "100830 39 18410852136973552928", "10165383 225 17185066884913133013", "10670039 82 18336844056410003878", "1100329 8 18338245963689522987", "11059845 2 17904739117788751930", "11552529 35 18335978688718468190", "11578080 2 17031313820818352255", "11595378 159 18187912998482680178", "12156800 1 16553738582428174969", "12173636 292 18050849909903509693", "12522641 24 16540754089398639409", "12788726 201 18194941007829107663", "13540713 5 17336759272280855675", "138480 1 16032959989536584177", "14279260 333 16626600800778477142", "14713325 29 18412826854902948050", "151778 21 17329442644275915496", "15274700 34 17533803523993579229", "15961568 22 18122905593430044840", "17627616 140 17758125074194888524", "17980427 23 18057894735012824399", "18336668 15 18187366584052686095", "20600515 1 18199770166109610859", "22956985 138 17107064734036924434", "23419403 2 17829862667604819119", "24771293 8 18201730527170819281", "25019877 29 16772963660424076551", "35225 105 18043506366230374289", "445580 44 17385715881777851460", "469060 322 17458338650472381148", "550186 7 18272661125695081398", "56638632 33 17609777861136121923", "57091435 65 17546452636022511787", "6287921 2 17399264961555733613", "7808743 9 18339361868922676792" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54753, 10, -2 }, { 93, 10, -1 }, { 633, 10, -2 }, { 174, 10, -2 }, { 1851, 10, -2 }, { 447, 10, -2 }, { -112, 10, -2 }, { -466, 10, -2 }, { 346, 10, -2 }, { -785, 10, -2 }, { 54, 10, -2 }, { 12, 10, -2 }, { 129, 10, -2 }, { 63, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1168003, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3062, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 33, 30, 17, 5, 21, 40, 28, 23, 10, 38, 24, 13, 9, 7, 11, 25, 32, 36, 37, 6, 34, 4, 16, 15, 31, 20, 35, 39, 26, 19, 27, 18, 14, 3, 12, 29, 2, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.33", "10 0.54", "11 -0.15", "12 -0.15", "13 0.12", "14 -0.15", "15 -0.15", "16 0.54", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.08", "21 -0.15", "22 -0.15", "23 0.41", "24 -0.15", "25 -0.15", "26 0.16", "27 0.28", "28 0.23", "29 0.15", "3 -0.36", "30 0.37", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 -0.55", "6 -0.55", "7 -0.62", "8 0.09", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 2 acceptor", "1 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 13 18 19 20 21 22 rings", "6 7 17 23 24 25 26 rings", "6 8 9 11 12 14 15 rings" } } }, count { heavy-atom 28, 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 9 } } }