PC-Compounds ::= { { id { id cid 57112888 }, 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 }, element { cl, cl, f, f, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 13, 15, 15, 16, 17, 18, 18, 18, 18, 19, 19, 19, 20, 21, 22, 22, 22, 24, 24, 24, 25 }, aid2 { 13, 20, 17, 25, 25, 16, 23, 14, 25, 23, 10, 14, 22, 12, 12, 15, 17, 13, 14, 16, 26, 20, 21, 19, 23, 27, 28, 24, 29, 30, 21, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, 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 }, conformers { { x { { 13366, 10, -4 }, { -40836, 10, -4 }, { 9181, 10, -4 }, { 57755, 10, -4 }, { 38881, 10, -4 }, { -32756, 10, -4 }, { 4392, 10, -3 }, { -32977, 10, -4 }, { 34852, 10, -4 }, { 2354, 10, -3 }, { 1496, 10, -4 }, { 14978, 10, -4 }, { 20776, 10, -4 }, { 33726, 10, -4 }, { -9163, 10, -4 }, { -22275, 10, -4 }, { -957, 10, -4 }, { -48537, 10, -4 }, { -54345, 10, -4 }, { -24727, 10, -4 }, { -14068, 10, -4 }, { 4662, 10, -3 }, { -37271, 10, -4 }, { -65874, 10, -4 }, { 44696, 10, -4 }, { -7401, 10, -4 }, { -56363, 10, -4 }, { -4463, 10, -3 }, { -46539, 10, -4 }, { -57863, 10, -4 }, { -15812, 10, -4 }, { 50712, 10, -4 }, { 43706, 10, -4 }, { 5401, 10, -3 }, { -73998, 10, -4 }, { -6987, 10, -3 }, { -62594, 10, -4 }, { 40306, 10, -4 } }, y { { -17018, 10, -4 }, { 2632, 10, -3 }, { 31068, 10, -4 }, { -23694, 10, -4 }, { -32612, 10, -4 }, { 1982, 10, -4 }, { -1175, 10, -3 }, { -10599, 10, -4 }, { 8971, 10, -4 }, { 16218, 10, -4 }, { 12516, 10, -4 }, { 8161, 10, -4 }, { -4134, 10, -4 }, { -3298, 10, -4 }, { 5251, 10, -4 }, { 9442, 10, -4 }, { 23978, 10, -4 }, { -15392, 10, -4 }, { -26487, 10, -4 }, { 20903, 10, -4 }, { 28171, 10, -4 }, { 1454, 10, -3 }, { -8058, 10, -4 }, { -33567, 10, -4 }, { -20912, 10, -4 }, { -365, 10, -3 }, { -8109, 10, -4 }, { -19656, 10, -4 }, { -3379, 10, -3 }, { -22315, 10, -4 }, { 3712, 10, -3 }, { 22166, 10, -4 }, { 18984, 10, -4 }, { 6688, 10, -4 }, { -26577, 10, -4 }, { -41478, 10, -4 }, { -38142, 10, -4 }, { -17003, 10, -4 } }, z { { -8632, 10, -4 }, { -6662, 10, -4 }, { -11942, 10, -4 }, { -10102, 10, -4 }, { -4008, 10, -4 }, { 9292, 10, -4 }, { 3451, 10, -4 }, { -10425, 10, -4 }, { 9853, 10, -4 }, { 9493, 10, -4 }, { 804, 10, -4 }, { 3155, 10, -4 }, { -502, 10, -4 }, { 3998, 10, -4 }, { 6111, 10, -4 }, { 385, 10, -3 }, { -6761, 10, -4 }, { 7686, 10, -4 }, { -104, 10, -3 }, { -3714, 10, -4 }, { -9019, 10, -4 }, { 16109, 10, -4 }, { 747, 10, -4 }, { 5885, 10, -4 }, { -7626, 10, -4 }, { 12115, 10, -4 }, { 10093, 10, -4 }, { 16993, 10, -4 }, { -3486, 10, -4 }, { -10553, 10, -4 }, { -14936, 10, -4 }, { 9436, 10, -4 }, { 25663, 10, -4 }, { 17847, 10, -4 }, { 8118, 10, -4 }, { -536, 10, -4 }, { 15273, 10, -4 }, { -16861, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0367793800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 500395, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30447, 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 { "11405975 8 18199465476470837840", "11796584 16 18120937201085584714", "11963148 33 18265325304084428698", "12107183 9 18339940247015680683", "12363563 72 18041002881723696097", "12403259 226 18339640049453794792", "12422481 6 18060425716126978415", "12623949 98 18059306434390173462", "12892183 10 17989204867016257865", "13083527 12 18190738824722743669", "13140716 1 18270964514232690601", "13540713 4 18341036450574977224", "13544653 18 18343016713992408121", "13583140 156 17560503093008266753", "13989917 61 17976264857131590987", "14251740 57 18340209694865831955", "14341114 328 15913054273983802843", "1454969 45 18192993953125429740", "15342816 4 17894619362373222464", "16120349 21 18340782451257900691", "17492 89 18410293640162660967", "1813 80 18186521042251962501", "19141452 34 18339366245573842729", "193927 3 18114185293526384803", "20645477 70 17898848213411841089", "20775530 9 18342451547804486415", "21307412 95 18194401096127709375", "221490 88 18342453691340728978", "22393880 68 18263076630647452826", "23557571 272 18334569140080673848", "23559900 14 18339071571946489984", "2838139 119 8574449603422589451", "44062 13 18265331707615967871", "46194498 28 17460025413126122455", "5104073 3 18272364244127172832", "56633871 153 18271527619502111527", "59755656 520 18052537669581045985", "613672 6 18115867576250343339", "7970288 3 18337112362532707523", "8863177 126 18341897363989969074", "9709674 26 18408041827073762009" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46884, 10, -2 }, { 1278, 10, -2 }, { 415, 10, -2 }, { 112, 10, -2 }, { 514, 10, -2 }, { 69, 10, -2 }, { 8, 10, -2 }, { 1385, 10, -2 }, { 173, 10, -2 }, { 226, 10, -2 }, { -124, 10, -2 }, { -63, 10, -2 }, { -19, 10, -2 }, { 259, 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 { 977528, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2692, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 69, 64, 96, 19, 66, 40, 79, 68, 72, 42, 73, 36, 71, 5, 26, 97, 80, 76, 55, 6, 102, 81, 47, 93, 87, 57, 99, 28, 48, 17, 43, 30, 70, 100, 35, 63, 77, 46, 21, 37, 89, 20, 59, 34, 8, 61, 62, 31, 23, 24, 98, 85, 27, 74, 33, 91, 16, 53, 94, 12, 50, 10, 104, 84, 75, 90, 95, 56, 92, 58, 54, 65, 51, 88, 45, 38, 41, 3, 52, 44, 22, 103, 83, 29, 18, 49, 15, 7, 86, 39, 67, 13, 14, 32, 4, 78, 11, 101, 82, 60, 25, 2, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.12", "10 -0.71", "11 0.05", "12 0.23", "13 0.12", "14 -0.09", "15 -0.15", "16 0.08", "17 0.19", "18 0.06", "2 -0.18", "20 0.18", "21 -0.15", "22 0.26", "23 0.66", "25 0.96", "26 0.15", "3 -0.19", "31 0.15", "4 -0.34", "5 -0.34", "6 -0.23", "7 -0.34", "8 -0.57", "9 0.31" } }, { 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 { 7, 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 { "6", "1 10 acceptor", "1 24 hydrophobe", "1 7 acceptor", "1 8 acceptor", "5 9 10 12 13 14 rings", "6 11 15 16 17 20 21 rings" } } }, count { heavy-atom 25, 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 } } }