PC-Compounds ::= { { id { id cid 70137772 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 16, 7, 9, 10, 8, 9, 10, 15, 10, 19, 9, 29, 30, 8, 11, 12, 13, 25, 14, 26, 14, 27, 28, 16, 18, 17, 20, 21, 19, 31, 32, 22, 33, 23, 34, 24, 35, 24, 36, 37 }, order { double, single, single, single, single, double, single, double, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -30485, 10, -4 }, { 21079, 10, -4 }, { 42066, 10, -4 }, { -1635, 10, -4 }, { 11683, 10, -4 }, { 3629, 10, -3 }, { 2131, 10, -3 }, { 34517, 10, -4 }, { 33702, 10, -4 }, { 9853, 10, -4 }, { 11403, 10, -4 }, { 38241, 10, -4 }, { 15285, 10, -4 }, { 2846, 10, -3 }, { -12256, 10, -4 }, { -24744, 10, -4 }, { -31231, 10, -4 }, { -117, 10, -2 }, { 653, 10, -4 }, { -43232, 10, -4 }, { -25286, 10, -4 }, { -49289, 10, -4 }, { -31341, 10, -4 }, { -43343, 10, -4 }, { 1088, 10, -4 }, { 48451, 10, -4 }, { 7904, 10, -4 }, { 31174, 10, -4 }, { 45631, 10, -4 }, { 29387, 10, -4 }, { -20323, 10, -4 }, { 2069, 10, -4 }, { -48078, 10, -4 }, { -16082, 10, -4 }, { -58636, 10, -4 }, { -26741, 10, -4 }, { -48063, 10, -4 } }, y { { 14743, 10, -4 }, { 5684, 10, -4 }, { -812, 10, -4 }, { 824, 10, -3 }, { 26878, 10, -4 }, { 22134, 10, -4 }, { -768, 10, -3 }, { -11502, 10, -4 }, { 9318, 10, -4 }, { 13986, 10, -4 }, { -16484, 10, -4 }, { -24863, 10, -4 }, { -29743, 10, -4 }, { -33879, 10, -4 }, { 1654, 10, -3 }, { 10548, 10, -4 }, { -748, 10, -4 }, { 2994, 10, -3 }, { 34607, 10, -4 }, { -6118, 10, -4 }, { -5905, 10, -4 }, { -16647, 10, -4 }, { -16433, 10, -4 }, { -21804, 10, -4 }, { -13809, 10, -4 }, { -28175, 10, -4 }, { -36965, 10, -4 }, { -44251, 10, -4 }, { 24937, 10, -4 }, { 29549, 10, -4 }, { 36466, 10, -4 }, { 45002, 10, -4 }, { -2288, 10, -4 }, { -1934, 10, -4 }, { -20829, 10, -4 }, { -20421, 10, -4 }, { -29995, 10, -4 } }, z { { 18701, 10, -4 }, { -1152, 10, -4 }, { -4522, 10, -4 }, { 3581, 10, -4 }, { -3906, 10, -4 }, { -8521, 10, -4 }, { 1912, 10, -4 }, { -271, 10, -4 }, { -4939, 10, -4 }, { -47, 10, -3 }, { 6274, 10, -4 }, { 1982, 10, -4 }, { 8464, 10, -4 }, { 6361, 10, -4 }, { 4159, 10, -4 }, { 8532, 10, -4 }, { 1193, 10, -4 }, { 91, 10, -3 }, { -3097, 10, -4 }, { 5849, 10, -4 }, { -10323, 10, -4 }, { -101, 10, -3 }, { -17182, 10, -4 }, { -12525, 10, -4 }, { 8073, 10, -4 }, { 378, 10, -4 }, { 11869, 10, -4 }, { 815, 10, -3 }, { -11344, 10, -4 }, { -8641, 10, -4 }, { 1419, 10, -4 }, { -5855, 10, -4 }, { 14789, 10, -4 }, { -14465, 10, -4 }, { 2612, 10, -4 }, { -26176, 10, -4 }, { -17872, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042E37AC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 764965, 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 { 45812, 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 { "10090160 65 18187930642086921388", "10616163 171 18196092148868631350", "10622 236 18201139036780791439", "1100329 8 17978507860566338692", "11135609 187 18119530087852534981", "11552529 35 18058446504453717680", "11578080 2 17986648446795193457", "12553582 1 18411411821855263967", "12596599 1 17986969461081879578", "12788726 201 17917723409198378395", "13004483 165 18267013969386822473", "13009979 54 18130791096912629250", "13140716 1 17907852152127138512", "13911987 19 17825967076158764636", "14117953 113 18054505803788767799", "14576447 43 18411701019209306366", "14767858 380 18262534688207083076", "14787075 74 18058447784918857496", "14931854 50 18267018556100918879", "15537594 2 18340503213199567059", "17349148 13 18114173130068349730", "17492 89 18265895757060600138", "19026451 147 18189593047438412163", "20028762 73 18341891901224436222", "20291156 8 18341608213880047327", "20775438 99 17686569720484059245", "21634736 98 18126846225127137191", "2255824 54 18193554703844443157", "23379529 103 18056767524745532182", "235170 7 17240754121040367423", "23559900 14 18192423074836485984", "238 59 18043808908179966355", "339767 52 18341315713616961651", "4283 87 18341607174440121527", "46194498 28 17386844096777178887", "463206 1 18337111275673379275", "7064713 232 17702668718434924987" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46313, 10, -2 }, { 887, 10, -2 }, { 42, 10, -1 }, { 114, 10, -2 }, { 336, 10, -2 }, { 77, 10, -2 }, { 4, 10, -2 }, { -589, 10, -2 }, { 109, 10, -2 }, { -174, 10, -2 }, { -6, 10, -2 }, { 99, 10, -2 }, { -21, 10, -2 }, { -222, 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 { 1045163, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2412, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 21, 22, 29, 2, 19, 10, 26, 27, 3, 24, 17, 12, 23, 28, 9, 30, 20, 5, 18, 11, 6, 4, 15, 7, 13, 16, 14, 8, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.57", "10 0.6", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.4", "16 0.4", "17 0.09", "18 -0.15", "19 0.16", "2 0.33", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.4", "3 -0.57", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.62", "5 -0.62", "6 -0.88", "7 -0.15", "8 0.23", "9 0.27" } }, { 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 { 3, 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 { "9", "1 1 acceptor", "1 4 acceptor", "1 6 donor", "4 2 3 6 9 cation", "4 2 4 5 10 cation", "5 2 3 7 8 9 rings", "6 17 20 21 22 23 24 rings", "6 4 5 10 15 18 19 rings", "6 7 8 11 12 13 14 rings" } } }, count { heavy-atom 24, 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 2 } } }