PC-Compounds ::= { { id { id cid 56951826 }, 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 }, element { br, s, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 6, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27 }, aid2 { 28, 7, 8, 10, 23, 23, 28, 14, 15, 17, 20, 11, 12, 13, 16, 37, 14, 29, 30, 15, 31, 32, 16, 17, 33, 34, 35, 36, 20, 18, 19, 21, 20, 22, 24, 38, 25, 39, 26, 25, 40, 41, 27, 42, 28, 43 }, order { single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -68543, 10, -4 }, { -12402, 10, -4 }, { -38029, 10, -4 }, { -21036, 10, -4 }, { 27432, 10, -4 }, { 14786, 10, -4 }, { -12328, 10, -4 }, { -6836, 10, -4 }, { 1237, 10, -4 }, { -5784, 10, -4 }, { -8573, 10, -4 }, { 1882, 10, -4 }, { 10248, 10, -4 }, { -22128, 10, -4 }, { -12129, 10, -4 }, { 7675, 10, -4 }, { 24471, 10, -4 }, { 34995, 10, -4 }, { 31805, 10, -4 }, { 17815, 10, -4 }, { 48345, 10, -4 }, { 419, 10, -2 }, { -29204, 10, -4 }, { 58394, 10, -4 }, { 55177, 10, -4 }, { -36864, 10, -4 }, { -50157, 10, -4 }, { -52147, 10, -4 }, { -5223, 10, -4 }, { -9413, 10, -4 }, { 8469, 10, -4 }, { 5883, 10, -4 }, { -29291, 10, -4 }, { -26234, 10, -4 }, { -16031, 10, -4 }, { -11951, 10, -4 }, { -11853, 10, -4 }, { 51132, 10, -4 }, { 3963, 10, -3 }, { 68739, 10, -4 }, { 63014, 10, -4 }, { -33137, 10, -4 }, { -57798, 10, -4 } }, y { { 6371, 10, -4 }, { 18866, 10, -4 }, { 15151, 10, -4 }, { -3651, 10, -3 }, { -24827, 10, -4 }, { 25522, 10, -4 }, { 3163, 10, -3 }, { 17744, 10, -4 }, { -19572, 10, -4 }, { 6951, 10, -4 }, { -20063, 10, -4 }, { -3167, 10, -3 }, { -941, 10, -3 }, { -24151, 10, -4 }, { -35244, 10, -4 }, { 3354, 10, -4 }, { -13293, 10, -4 }, { -2969, 10, -4 }, { 10192, 10, -4 }, { 14021, 10, -4 }, { -648, 10, -3 }, { 19842, 10, -4 }, { 13407, 10, -4 }, { 3152, 10, -4 }, { 16289, 10, -4 }, { 7946, 10, -4 }, { 5157, 10, -4 }, { 8592, 10, -4 }, { -27522, 10, -4 }, { -10508, 10, -4 }, { -30326, 10, -4 }, { -39866, 10, -4 }, { -25596, 10, -4 }, { -16575, 10, -4 }, { -27687, 10, -4 }, { -44832, 10, -4 }, { -1123, 10, -4 }, { -16652, 10, -4 }, { 30148, 10, -4 }, { 402, 10, -4 }, { 23771, 10, -4 }, { 6016, 10, -4 }, { 835, 10, -4 } }, z { { 12236, 10, -4 }, { -3708, 10, -4 }, { 10042, 10, -4 }, { 1361, 10, -4 }, { -4873, 10, -4 }, { 7972, 10, -4 }, { 319, 10, -3 }, { -17058, 10, -4 }, { -547, 10, -4 }, { 6267, 10, -4 }, { -1139, 10, -3 }, { 7654, 10, -4 }, { 699, 10, -4 }, { -5745, 10, -4 }, { 12473, 10, -4 }, { 3851, 10, -4 }, { -1899, 10, -4 }, { -822, 10, -4 }, { 2523, 10, -4 }, { 5044, 10, -4 }, { -3196, 10, -4 }, { 3501, 10, -4 }, { -4527, 10, -4 }, { -2214, 10, -4 }, { 1128, 10, -4 }, { -14589, 10, -4 }, { -10283, 10, -4 }, { 2909, 10, -4 }, { -18702, 10, -4 }, { -16659, 10, -4 }, { 16314, 10, -4 }, { 1566, 10, -4 }, { -13893, 10, -4 }, { 1, 10, -1 }, { 19397, 10, -4 }, { 17748, 10, -4 }, { 8196, 10, -4 }, { -5818, 10, -4 }, { 6093, 10, -4 }, { -4059, 10, -4 }, { 1886, 10, -4 }, { -24565, 10, -4 }, { -16623, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0365041200000002" }, { 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 { 756232, 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 { 6094, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10493431 412 18411139143319533749", "108634 29 18341900684199889478", "1100329 8 18337955709082747413", "11421498 54 17202488797263994593", "11578080 2 16844146043395711290", "12035758 1 18408884052991376585", "12156800 1 17974601226933375367", "12166972 35 8069726496053002661", "12236239 1 17418374670846016113", "12788726 201 17346323635238766209", "13140716 1 18268138937190965984", "13402501 40 18408889546702654899", "13583140 156 16950275208928329121", "13726171 33 18120658191605283992", "14765038 42 18272101482818965921", "14787075 74 18272646827084424453", "14790565 3 18340492144911278417", "14840074 17 18187651301519267533", "14931854 50 18195781146930973063", "19591789 44 18194399996257469142", "20642791 13 18122338244791782782", "21033648 29 18263062393047787549", "21197605 99 18341621473009027851", "21236236 1 18339921640146799942", "21279426 13 18412546522530034486", "21521721 280 18411985762561567361", "21623969 137 18335710425098109649", "22182313 1 18058749012702954310", "22224240 67 18410295813885669865", "23227448 37 18336546113964352932", "23559900 14 18342454847124852938", "238 59 17686863195730334501", "3178227 256 18409177601712084417", "335352 9 18412827976242528470", "3383291 50 18265612070814282850", "350125 39 18338802346100008203", "392239 28 18411145714846402283", "404807 14 15117644219123790518", "4058900 60 18190177889282875533", "4093350 32 17060065800195569191", "4258327 124 17678195956449891092", "4340502 62 18411422795253930325", "469060 322 16878216563209184295", "5104073 3 18338223994847388904", "5171179 24 17484510492867267600", "5486654 2 18410015429124088845", "59755656 215 18412267208116695294", "6669772 16 18409730625632424974" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55056, 10, -2 }, { 1224, 10, -2 }, { 387, 10, -2 }, { 114, 10, -2 }, { 337, 10, -2 }, { 33, 10, -1 }, { -15, 10, -2 }, { -614, 10, -2 }, { 132, 10, -2 }, { 53, 10, -2 }, { 65, 10, -2 }, { 124, 10, -2 }, { -2, 10, -2 }, { 36, 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 { 1164112, 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 { 3126, 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 { 2, 17, 23, 19, 5, 1, 14, 9, 22, 6, 13, 25, 18, 24, 8, 12, 11, 15, 21, 7, 3, 4, 20, 10, 16 } } } } }, 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 { "35", "1 -0.06", "10 -0.75", "11 0.37", "12 0.37", "13 0.11", "14 0.28", "15 0.28", "16 0.21", "17 0.47", "18 0.09", "19 0.09", "2 1.5", "20 0.47", "21 -0.15", "22 -0.15", "23 -0.02", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.1", "3 -0.08", "37 0.42", "38 0.15", "39 0.15", "4 -0.56", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.57", "7 -0.65", "8 -0.65", "9 -0.84" } }, { 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 { 52, 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 1 hydrophobe", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "5 3 23 26 27 28 rings", "6 13 16 17 18 19 20 rings", "6 18 19 21 22 24 25 rings", "6 4 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 3 } } }