PC-Compounds ::= { { id { id cid 53377419 }, 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 { s, f, o, o, n, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 23, 26, 19, 13, 22, 11, 13, 27, 9, 12, 10, 22, 30, 9, 10, 14, 13, 15, 12, 16, 17, 18, 28, 19, 29, 20, 31, 21, 32, 19, 33, 21, 34, 35, 23, 24, 25, 36, 26, 37, 38 }, order { single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 658, 10, -4 }, { 46793, 10, -4 }, { -8573, 10, -4 }, { 35985, 10, -4 }, { -27615, 10, -4 }, { -12105, 10, -4 }, { 14794, 10, -4 }, { 7542, 10, -4 }, { -6634, 10, -4 }, { 17683, 10, -4 }, { -33481, 10, -4 }, { -25596, 10, -4 }, { -14322, 10, -4 }, { 1066, 10, -3 }, { 30943, 10, -4 }, { -46947, 10, -4 }, { -31413, 10, -4 }, { 23919, 10, -4 }, { 34061, 10, -4 }, { -5263, 10, -3 }, { -44871, 10, -4 }, { 23782, 10, -4 }, { 17643, 10, -4 }, { 23794, 10, -4 }, { 14436, 10, -4 }, { 1493, 10, -4 }, { -33313, 10, -4 }, { 2866, 10, -4 }, { 39385, 10, -4 }, { 4967, 10, -4 }, { -53046, 10, -4 }, { -25491, 10, -4 }, { 2635, 10, -3 }, { -63094, 10, -4 }, { -493, 10, -2 }, { 34483, 10, -4 }, { 17064, 10, -4 }, { -7513, 10, -4 } }, y { { -3054, 10, -3 }, { 29755, 10, -4 }, { 26003, 10, -4 }, { -15302, 10, -4 }, { 15809, 10, -4 }, { 626, 10, -3 }, { -5173, 10, -4 }, { 18011, 10, -4 }, { 1414, 10, -3 }, { 8443, 10, -4 }, { 7469, 10, -4 }, { 2695, 10, -4 }, { 19356, 10, -4 }, { 31545, 10, -4 }, { 12411, 10, -4 }, { 3944, 10, -4 }, { -577, 10, -3 }, { 35513, 10, -4 }, { 25945, 10, -4 }, { -4498, 10, -4 }, { -9358, 10, -4 }, { -15904, 10, -4 }, { -2932, 10, -3 }, { -41637, 10, -4 }, { -52215, 10, -4 }, { -47582, 10, -4 }, { 19111, 10, -4 }, { 39118, 10, -4 }, { 5698, 10, -4 }, { -753, 10, -3 }, { 767, 10, -3 }, { -9621, 10, -4 }, { 46048, 10, -4 }, { -7299, 10, -4 }, { -1594, 10, -3 }, { -43077, 10, -4 }, { -62692, 10, -4 }, { -53388, 10, -4 } }, z { { 3539, 10, -4 }, { -6131, 10, -4 }, { 21391, 10, -4 }, { -1129, 10, -4 }, { 13415, 10, -4 }, { -7894, 10, -4 }, { -15, 10, -3 }, { -974, 10, -4 }, { 854, 10, -4 }, { -1418, 10, -4 }, { 3865, 10, -4 }, { -6602, 10, -4 }, { 12889, 10, -4 }, { -2271, 10, -4 }, { -3158, 10, -4 }, { 4962, 10, -4 }, { -16095, 10, -4 }, { -4007, 10, -4 }, { -445, 10, -3 }, { -4561, 10, -4 }, { -15077, 10, -4 }, { -78, 10, -4 }, { 1739, 10, -4 }, { 2235, 10, -4 }, { 4116, 10, -4 }, { 4987, 10, -4 }, { 21148, 10, -4 }, { -2016, 10, -4 }, { -368, 10, -3 }, { 987, 10, -4 }, { 13145, 10, -4 }, { -24361, 10, -4 }, { -5032, 10, -4 }, { -3786, 10, -4 }, { -22497, 10, -4 }, { 1301, 10, -4 }, { 4796, 10, -4 }, { 6404, 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 "032E798B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 741305, 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 { 45703, 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 { "10064457 181 18048597324195062765", "10090160 65 18339074994602635325", "108634 29 17764595704329062510", "1100329 8 18410287056199823038", "11014199 57 17762335816860551263", "11069576 57 18270378539329335535", "12107183 9 17909276780638657801", "12156800 1 17402862997224397530", "12553582 1 17977388235332623310", "12788726 201 17560814225382613145", "13004483 165 17472411054640168025", "13009979 54 17844531006842485322", "13052359 8 17977102689053775280", "13140716 1 18339635737180334402", "13540713 4 17335353009783185196", "13692114 37 17910096242559364958", "13785724 45 17766010398264409007", "138480 1 18192991517499106358", "13911987 19 18044388342203007444", "14659021 117 17252582383543516090", "14844126 61 16604907298259034146", "16728300 4 15446092359976896427", "16993438 75 17684932796925914459", "17138139 8 17626926918683423631", "19319366 153 18269548502523573623", "19930381 70 18336265635283300939", "20028762 73 18343297068262573990", "20642791 105 17472691911611774896", "20775438 99 17181603491995112196", "21133410 171 16526332993915556995", "21133410 52 18267559400264771054", "21421861 104 18199766760284850385", "21796203 349 17904798516474773074", "2255824 54 18410011022497913326", "3380486 145 17686065994061118792", "4409770 3 17760933243960833866", "5309563 4 18049161073139371503", "5364581 5 17039483823894881946", "550186 72 17687740538124109842", "563151 97 18410866459841217564", "59755656 520 18192428791395583972", "7097593 13 17982738467408084761", "9777508 108 17690840489833377680" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50496, 10, -2 }, { 796, 10, -2 }, { 657, 10, -2 }, { 117, 10, -2 }, { 766, 10, -2 }, { 726, 10, -2 }, { 19, 10, -2 }, { -125, 10, -2 }, { -187, 10, -2 }, { -856, 10, -2 }, { 104, 10, -2 }, { 115, 10, -2 }, { -46, 10, -2 }, { -185, 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 { 111195, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2738, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 22, 8, 17, 20, 7, 11, 15, 13, 18, 6, 19, 23, 5, 14, 16, 9, 4, 21, 24, 10, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 0.12", "11 0.12", "12 0.18", "13 0.63", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.71", "23 -0.05", "24 -0.15", "25 -0.15", "26 -0.11", "27 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.55", "6 -0.63", "7 -0.55", "8 0.09", "9 0.36" } }, { 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 { 4, 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 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "5 1 23 24 25 26 rings", "6 11 12 16 17 20 21 rings", "6 5 6 9 11 12 13 rings", "6 8 10 14 15 18 19 rings" } } }, count { heavy-atom 26, 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 10 } } }