PC-Compounds ::= { { id { id cid 56692817 }, 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 { s, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23 }, aid2 { 10, 11, 15, 19, 12, 15, 18, 23, 17, 11, 17, 29, 9, 10, 13, 11, 15, 12, 14, 24, 25, 26, 16, 27, 28, 30, 31, 32, 18, 20, 21, 33, 34, 22, 35, 36, 37, 38, 23, 39, 40 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 { { -13766, 10, -4 }, { 9783, 10, -4 }, { -50239, 10, -4 }, { -6688, 10, -4 }, { 37952, 10, -4 }, { 10884, 10, -4 }, { 10478, 10, -4 }, { -23573, 10, -4 }, { -9414, 10, -4 }, { -27304, 10, -4 }, { -2861, 10, -4 }, { -40986, 10, -4 }, { -3318, 10, -3 }, { -43016, 10, -4 }, { -2395, 10, -4 }, { -57479, 10, -4 }, { 16664, 10, -4 }, { 31525, 10, -4 }, { 17721, 10, -4 }, { 40586, 10, -4 }, { 30646, 10, -4 }, { 53402, 10, -4 }, { 5126, 10, -3 }, { -35381, 10, -4 }, { -42605, 10, -4 }, { -29266, 10, -4 }, { -36841, 10, -4 }, { -39917, 10, -4 }, { 16726, 10, -4 }, { -6413, 10, -3 }, { -60818, 10, -4 }, { -5858, 10, -3 }, { 19893, 10, -4 }, { 12188, 10, -4 }, { 38295, 10, -4 }, { 36955, 10, -4 }, { 36202, 10, -4 }, { 28607, 10, -4 }, { 63, 10, -1 }, { 57794, 10, -4 } }, y { { 13326, 10, -4 }, { -24003, 10, -4 }, { 2982, 10, -4 }, { -34783, 10, -4 }, { 4106, 10, -4 }, { 26783, 10, -4 }, { 3218, 10, -4 }, { -10388, 10, -4 }, { -11957, 10, -4 }, { 2852, 10, -4 }, { 147, 10, -4 }, { 8806, 10, -4 }, { -217, 10, -2 }, { 21944, 10, -4 }, { -24534, 10, -4 }, { 26625, 10, -4 }, { 1597, 10, -3 }, { 1607, 10, -3 }, { -35917, 10, -4 }, { 26419, 10, -4 }, { -33241, 10, -4 }, { 2043, 10, -3 }, { 6847, 10, -4 }, { -24351, 10, -4 }, { -19317, 10, -4 }, { -30568, 10, -4 }, { 29713, 10, -4 }, { 20621, 10, -4 }, { -4804, 10, -4 }, { 19253, 10, -4 }, { 28169, 10, -4 }, { 36078, 10, -4 }, { -38815, 10, -4 }, { -43971, 10, -4 }, { 36973, 10, -4 }, { -4217, 10, -3 }, { -251, 10, -2 }, { -30093, 10, -4 }, { 25389, 10, -4 }, { -1746, 10, -4 } }, z { { 341, 10, -4 }, { -3917, 10, -4 }, { 5997, 10, -4 }, { 8018, 10, -4 }, { 1504, 10, -4 }, { 453, 10, -4 }, { 103, 10, -3 }, { 1509, 10, -4 }, { 169, 10, -3 }, { 792, 10, -4 }, { 1104, 10, -4 }, { 386, 10, -4 }, { 2032, 10, -4 }, { -6991, 10, -4 }, { 2399, 10, -4 }, { -6568, 10, -4 }, { 718, 10, -4 }, { 998, 10, -4 }, { -39, 10, -2 }, { 822, 10, -4 }, { -11314, 10, -4 }, { 1244, 10, -4 }, { 1652, 10, -4 }, { 12422, 10, -4 }, { -2992, 10, -4 }, { -3053, 10, -4 }, { -2378, 10, -4 }, { -17413, 10, -4 }, { 1396, 10, -4 }, { -11186, 10, -4 }, { 3746, 10, -4 }, { -11971, 10, -4 }, { 6438, 10, -4 }, { -8851, 10, -4 }, { 432, 10, -4 }, { -11529, 10, -4 }, { -6545, 10, -4 }, { -21601, 10, -4 }, { 1251, 10, -4 }, { 2048, 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 "0361105100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 424733, 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 { 40597, 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 { "10050765 1 18410854318680048727", "10616163 171 18193560197624442954", "1100329 8 17404590974189864952", "11578080 2 16879328040341384631", "12107183 9 18189039937739765144", "12173636 292 18051407667404532996", "12769317 202 18341603785568597505", "13140716 1 18334859360032818323", "13402501 40 18411987940800881326", "13540713 4 18262813882472061715", "138480 1 18051696538642513854", "14466204 15 18411696616699594800", "14713325 29 18262801907965921683", "14790565 3 18337112387996270228", "15006816 218 18413112762401907086", "15042514 8 17831303070560395323", "15196674 1 18338234976778207136", "15664445 248 17696479477103803095", "15927050 60 18411699902481685151", "167882 2 18339359665029583574", "17093844 170 18411703171510284508", "17980427 26 17970891281839336087", "20554085 129 17987775480799664408", "20642791 35 18267588996508965126", "21033648 29 17024595474550567957", "21279426 13 18341056237683936806", "22182313 1 18263101992825085011", "23402539 116 18271240637627812212", "23558518 356 18115310102164037019", "23559900 14 18270401577512766022", "266924 87 18268147552505484433", "3298306 158 18342179981490888062", "335352 9 18409727340435559348", "3411729 13 18261952955528057114", "350125 39 18266180720009041545", "38695281 34 18272647931022901799", "4214541 1 18265614462746478240", "5104073 3 18265330784530673360", "5265222 85 18121512503707971116", "532947 4 18340209596255566566", "5385378 56 18341059527470799009", "559249 180 18336540608143372432", "56616090 46 18408044013533868932", "59755656 215 18338801104960065492", "6138700 20 18411985724597866854", "7364860 26 18341051800597922615", "9709674 26 18269845383743017158", "9981440 41 18337389439045630539" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44285, 10, -2 }, { 1097, 10, -2 }, { 464, 10, -2 }, { 76, 10, -2 }, { 125, 10, -2 }, { 359, 10, -2 }, { -8, 10, -2 }, { -999, 10, -2 }, { -79, 10, -2 }, { -207, 10, -2 }, { -61, 10, -2 }, { 1, 10, -1 }, { 21, 10, -2 }, { 17, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 921173, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2537, 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, 42, 27, 40, 5, 39, 51, 56, 53, 48, 50, 37, 17, 35, 8, 20, 45, 55, 31, 47, 12, 36, 54, 23, 46, 24, 33, 44, 22, 29, 49, 43, 13, 58, 25, 34, 7, 11, 57, 18, 21, 32, 28, 41, 26, 14, 10, 15, 38, 9, 6, 2, 52, 16, 19, 30, 3, 4 } } } } }, 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 -0.08", "10 -0.05", "11 0.1", "12 0.59", "13 0.18", "14 0.06", "15 0.81", "17 0.71", "18 0.05", "19 0.28", "2 -0.43", "20 -0.15", "22 -0.15", "23 -0.01", "29 0.37", "3 -0.57", "35 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.28", "6 -0.57", "7 -0.49", "8 -0.18", "9 -0.09" } }, { 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 { "8", "1 16 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "5 1 8 9 10 11 rings", "5 5 18 20 22 23 rings" } } }, count { heavy-atom 23, 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 23 } } }