PC-Compounds ::= { { id { id cid 70447050 }, 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, 41, 42, 43, 44, 45, 46 }, element { s, o, o, o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26 }, aid2 { 10, 14, 12, 16, 17, 38, 17, 27, 46, 10, 12, 13, 11, 16, 30, 18, 36, 37, 11, 28, 12, 29, 15, 17, 15, 31, 32, 19, 18, 20, 33, 21, 34, 22, 23, 24, 35, 25, 39, 26, 40, 41, 42, 43, 27, 44, 27, 45 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 7, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 10, bottom 12, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 9, top 16, bottom 20, below 33, parity any, type tetrahedral }, planar { left 19, ltop 15, lbottom 34, right 21, rtop 35, rbottom 24, parity opposite, type planar } }, 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, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 15533, 10, -4 }, { 15161, 10, -4 }, { -21893, 10, -4 }, { 30894, 10, -4 }, { 49439, 10, -4 }, { -47224, 10, -4 }, { 18585, 10, -4 }, { -11872, 10, -4 }, { -46448, 10, -4 }, { 8142, 10, -4 }, { 1854, 10, -4 }, { 12598, 10, -4 }, { 30039, 10, -4 }, { 26522, 10, -4 }, { 3392, 10, -3 }, { -22799, 10, -4 }, { 38101, 10, -4 }, { -36037, 10, -4 }, { 45636, 10, -4 }, { -39032, 10, -4 }, { 49272, 10, -4 }, { -40642, 10, -4 }, { -40176, 10, -4 }, { 61304, 10, -4 }, { -43399, 10, -4 }, { -42933, 10, -4 }, { -44544, 10, -4 }, { 2287, 10, -4 }, { 3083, 10, -4 }, { -13691, 10, -4 }, { 20571, 10, -4 }, { 33624, 10, -4 }, { -35402, 10, -4 }, { 51576, 10, -4 }, { 43316, 10, -4 }, { -55318, 10, -4 }, { -44254, 10, -4 }, { 35889, 10, -4 }, { -39773, 10, -4 }, { -39002, 10, -4 }, { 66804, 10, -4 }, { 58302, 10, -4 }, { 68111, 10, -4 }, { -4464, 10, -3 }, { -43807, 10, -4 }, { -47667, 10, -4 } }, y { { 12357, 10, -4 }, { 21919, 10, -4 }, { 20579, 10, -4 }, { -5341, 10, -4 }, { 4933, 10, -4 }, { -39959, 10, -4 }, { 8913, 10, -4 }, { 18249, 10, -4 }, { 23387, 10, -4 }, { 8649, 10, -4 }, { 20545, 10, -4 }, { 17681, 10, -4 }, { 163, 10, -3 }, { -2228, 10, -4 }, { -4105, 10, -4 }, { 18461, 10, -4 }, { 746, 10, -4 }, { 15577, 10, -4 }, { -12535, 10, -4 }, { 731, 10, -4 }, { -21544, 10, -4 }, { -6076, 10, -4 }, { -6137, 10, -4 }, { -30258, 10, -4 }, { -19749, 10, -4 }, { -1981, 10, -3 }, { -26616, 10, -4 }, { -627, 10, -4 }, { 30464, 10, -4 }, { 16307, 10, -4 }, { -11176, 10, -4 }, { -887, 10, -4 }, { 1924, 10, -3 }, { -11178, 10, -4 }, { -23461, 10, -4 }, { 22132, 10, -4 }, { 3332, 10, -3 }, { -616, 10, -3 }, { -861, 10, -4 }, { -1024, 10, -4 }, { -28224, 10, -4 }, { -40781, 10, -4 }, { -28682, 10, -4 }, { -24998, 10, -4 }, { -25044, 10, -4 }, { -43072, 10, -4 } }, z { { 23981, 10, -4 }, { -21546, 10, -4 }, { 16685, 10, -4 }, { -23293, 10, -4 }, { -14716, 10, -4 }, { -2325, 10, -4 }, { -2163, 10, -4 }, { -4095, 10, -4 }, { 4351, 10, -4 }, { 7922, 10, -4 }, { 351, 10, -4 }, { -10519, 10, -4 }, { -1384, 10, -4 }, { 23501, 10, -4 }, { 10268, 10, -4 }, { 4603, 10, -4 }, { -13682, 10, -4 }, { -2393, 10, -4 }, { 11769, 10, -4 }, { -2379, 10, -4 }, { 2669, 10, -4 }, { -14448, 10, -4 }, { 9708, 10, -4 }, { 4179, 10, -4 }, { -1443, 10, -3 }, { 9727, 10, -4 }, { -2342, 10, -4 }, { 7619, 10, -4 }, { 4862, 10, -4 }, { -13914, 10, -4 }, { 25661, 10, -4 }, { 31736, 10, -4 }, { -12717, 10, -4 }, { 20766, 10, -4 }, { -6203, 10, -4 }, { -521, 10, -4 }, { 363, 10, -3 }, { -31695, 10, -4 }, { -23942, 10, -4 }, { 19223, 10, -4 }, { 13423, 10, -4 }, { 4248, 10, -4 }, { -4244, 10, -4 }, { -23863, 10, -4 }, { 1921, 10, -3 }, { 6879, 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 "0432EFCA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 752699, 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 { 66285, 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 { "10042902 136 18336260163647810058", "10498660 4 11675141675910247375", "10622 236 18334285492119776931", "10928967 22 18126855017384913959", "11370993 144 16415491419575066281", "11621639 183 16628831756978427232", "11796584 16 18271251521269820308", "12422481 6 17774150202893325790", "12616971 3 17676491592497567688", "12633257 1 15338847529186096749", "13009979 54 18409736135843097577", "13257819 101 12036027754750948634", "13583140 156 16630516328481764869", "14251751 18 18343861096046856850", "14251764 75 8645949809590477999", "14480069 147 17822583793107164011", "14739800 52 9438534871075003686", "14848178 5 18410000052982783527", "14848178 96 10809607204450803403", "14950920 106 16629954546907284675", "15163728 17 10665231414981552192", "15484559 13 12912751650248996596", "15510800 12 17989208118485959695", "15537594 2 18260561034316655913", "17492 89 18338793541522741355", "17909252 39 18119255201191639594", "20626108 58 18335697256448811436", "22393880 68 17313374621818019805", "23559900 14 18342726443060286889", "2838139 119 10809644605601342018", "3459 110 16128079165841825479", "44062 13 18334572435047992301", "46194498 28 14852470872315555375", "463206 1 18262518087330425555", "508706 21 18273219694750400583", "5104073 3 17988643008116210337", "559249 180 18337668599736458005", "57307002 182 13829558921565935475", "574716 61 17530686523911487789", "7970288 3 18337951311263421059" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51521, 10, -2 }, { 1332, 10, -2 }, { 349, 10, -2 }, { 203, 10, -2 }, { 14, 10, -1 }, { 232, 10, -2 }, { -2, 10, -2 }, { 1189, 10, -2 }, { 77, 10, -2 }, { -287, 10, -2 }, { 3, 10, -2 }, { 157, 10, -2 }, { -53, 10, -2 }, { -13, 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 { 1089411, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2895, 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, 2, 16, 33, 29, 26, 13, 14, 6, 31, 27, 12, 37, 36, 25, 39, 10, 34, 38, 15, 11, 28, 4, 30, 19, 9, 3, 17, 35, 8, 40, 20, 24, 5, 18, 22, 21, 32, 23, 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 { "38", "1 -0.45", "10 0.44", "11 0.28", "12 0.58", "13 0.12", "14 0.37", "15 -0.14", "16 0.57", "17 0.71", "18 0.47", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.29", "22 -0.15", "23 -0.15", "24 0.14", "25 -0.15", "26 -0.15", "27 0.08", "3 -0.57", "30 0.37", "34 0.15", "35 0.15", "36 0.36", "37 0.36", "38 0.5", "39 0.15", "4 -0.65", "40 0.15", "44 0.15", "45 0.15", "46 0.45", "5 -0.57", "6 -0.53", "7 -0.39", "8 -0.65", "9 -0.99" } }, { 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 { 66, 10, -1 } }, { 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 { "13", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "1 9 cation", "1 9 donor", "3 4 5 17 anion", "4 7 10 11 12 rings", "6 1 7 10 13 14 15 rings", "6 20 22 23 25 26 27 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 24 } } }