PC-Compounds ::= { { id { id cid 6049 }, 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 }, element { o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 17, 33, 18, 34, 19, 35, 20, 36, 17, 18, 19, 20, 11, 13, 14, 12, 15, 16, 12, 21, 22, 23, 24, 17, 25, 26, 18, 27, 28, 19, 29, 30, 20, 31, 32 }, order { single, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 43006, 10, -4 }, { 27892, 10, -4 }, { -42591, 10, -4 }, { -28314, 10, -4 }, { 36728, 10, -4 }, { 23546, 10, -4 }, { -36584, 10, -4 }, { -23925, 10, -4 }, { 18588, 10, -4 }, { -18527, 10, -4 }, { 4559, 10, -4 }, { -4534, 10, -4 }, { 22848, 10, -4 }, { 27056, 10, -4 }, { -22591, 10, -4 }, { -27117, 10, -4 }, { 34776, 10, -4 }, { 25818, 10, -4 }, { -34514, 10, -4 }, { -2612, 10, -3 }, { 2592, 10, -4 }, { 2218, 10, -4 }, { -2231, 10, -4 }, { -2479, 10, -4 }, { 1526, 10, -3 }, { 2533, 10, -3 }, { 3768, 10, -3 }, { 24308, 10, -4 }, { -14951, 10, -4 }, { -25024, 10, -4 }, { -37701, 10, -4 }, { -24321, 10, -4 }, { 50633, 10, -4 }, { 27226, 10, -4 }, { -50215, 10, -4 }, { -27803, 10, -4 } }, y { { -25693, 10, -4 }, { 22945, 10, -4 }, { -26115, 10, -4 }, { 2298, 10, -3 }, { -5503, 10, -4 }, { 24467, 10, -4 }, { -5906, 10, -4 }, { 24427, 10, -4 }, { -255, 10, -3 }, { -2518, 10, -4 }, { -2596, 10, -4 }, { -2292, 10, -4 }, { -1602, 10, -3 }, { 2674, 10, -4 }, { -1609, 10, -3 }, { 2645, 10, -4 }, { -14924, 10, -4 }, { 17658, 10, -4 }, { -15237, 10, -4 }, { 17648, 10, -4 }, { -1112, 10, -3 }, { 6363, 10, -4 }, { 6954, 10, -4 }, { -10501, 10, -4 }, { -21457, 10, -4 }, { -2206, 10, -3 }, { 588, 10, -4 }, { -1544, 10, -4 }, { -21524, 10, -4 }, { -22069, 10, -4 }, { 375, 10, -4 }, { -1463, 10, -4 }, { -24899, 10, -4 }, { 32732, 10, -4 }, { -25478, 10, -4 }, { 32776, 10, -4 } }, z { { -10135, 10, -4 }, { 25269, 10, -4 }, { 9969, 10, -4 }, { -25113, 10, -4 }, { -18455, 10, -4 }, { 302, 10, -3 }, { 18441, 10, -4 }, { -2867, 10, -4 }, { 1985, 10, -4 }, { -2013, 10, -4 }, { 6117, 10, -4 }, { -6132, 10, -4 }, { -179, 10, -3 }, { 12702, 10, -4 }, { 1663, 10, -4 }, { -12682, 10, -4 }, { -10881, 10, -4 }, { 12941, 10, -4 }, { 10786, 10, -4 }, { -12825, 10, -4 }, { 12726, 10, -4 }, { 12032, 10, -4 }, { -116, 10, -2 }, { -13112, 10, -4 }, { -7517, 10, -4 }, { 7024, 10, -4 }, { 10965, 10, -4 }, { 22446, 10, -4 }, { 7313, 10, -4 }, { -7206, 10, -4 }, { -1093, 10, -3 }, { -22458, 10, -4 }, { -16253, 10, -4 }, { 25212, 10, -4 }, { 16109, 10, -4 }, { -24994, 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 "000017A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 344728, 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 { 71286, 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 { "12549972 3 18340758248146516689", "12553582 1 17489034738956428390", "12707595 3 18202284654639480534", "12788726 201 16877667864125484233", "13134695 92 17774149107834296628", "13673619 4 18266767764138753639", "14178342 30 17459729502284314115", "15295992 7 18201157633724905737", "15806764 133 18412270514466208916", "18186145 218 18196634221265751365", "18222031 100 18043259140019928763", "19049666 15 18337944597901723339", "20600515 1 17169823616910381235", "20645477 70 17917415515376760982", "21041028 32 17631749174818983224", "22182313 1 18411127056764760628", "22943178 12 18410566292865147426", "23557571 272 18187921845740392707", "23559900 14 18260827094307711679", "2748010 2 18338785775778674124", "2818148 4 18122658073626161993", "312423 11 16128370523348497287", "458136 41 17984990546832305818", "59554788 62 18053652861717175199", "6049 1 18410575088958046209", "621550 34 18197493150046857507", "621550 5 18194148315363278855", "81228 2 17894631457385931137", "88987 49 17676754384376739381", "9709674 26 18339343228411190637" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35467, 10, -2 }, { 828, 10, -2 }, { 303, 10, -2 }, { 203, 10, -2 }, { 8, 10, -2 }, { 8, 10, -1 }, { 1, 10, -2 }, { -299, 10, -2 }, { -9, 10, -2 }, { -7, 10, -2 }, { 2, 10, -2 }, { 2, 10, -2 }, { 93, 10, -2 }, { 431, 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 { 696528, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2117, 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, 12, 5, 9, 6, 14, 2, 11, 13, 10, 3, 8, 16, 15, 4, 17, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.65", "10 -0.81", "11 0.27", "12 0.27", "13 0.33", "14 0.33", "15 0.33", "16 0.33", "17 0.66", "18 0.66", "19 0.66", "2 -0.65", "20 0.66", "3 -0.65", "33 0.5", "34 0.5", "35 0.5", "36 0.5", "4 -0.65", "5 -0.57", "6 -0.57", "7 -0.57", "8 -0.57", "9 -0.81" } }, { 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 { 11, 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 { "14", "1 1 acceptor", "1 10 cation", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "3 1 5 17 anion", "3 2 6 18 anion", "3 3 7 19 anion", "3 4 8 20 anion" } } }, count { heavy-atom 20, 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 } } }