PC-Compounds ::= { { id { id cid 57646531 }, 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, 47, 48, 49, 50, 51 }, element { o, o, o, o, n, n, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 10, 11, 14, 48, 13, 18, 7, 13, 34, 9, 18, 40, 8, 30, 31, 14, 32, 33, 12, 13, 12, 16, 15, 17, 35, 36, 37, 19, 20, 17, 38, 39, 21, 22, 41, 23, 42, 25, 26, 24, 43, 24, 44, 45, 27, 46, 28, 47, 29, 49, 29, 50, 51 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 9, ltop 6, lbottom 13, right 12, rtop 35, rbottom 10, 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, 47, 48, 49, 50, 51 }, conformers { { x { { -17473, 10, -4 }, { -36732, 10, -4 }, { 1408, 10, -4 }, { 29011, 10, -4 }, { 2926, 10, -4 }, { 26123, 10, -4 }, { -4108, 10, -4 }, { -19112, 10, -4 }, { 12464, 10, -4 }, { -9572, 10, -4 }, { -30324, 10, -4 }, { 5101, 10, -4 }, { 5118, 10, -4 }, { -2259, 10, -3 }, { -40359, 10, -4 }, { -1724, 10, -3 }, { -30716, 10, -4 }, { 3359, 10, -3 }, { -3787, 10, -3 }, { -52602, 10, -4 }, { 48314, 10, -4 }, { -47623, 10, -4 }, { -62355, 10, -4 }, { -59864, 10, -4 }, { 53584, 10, -4 }, { 56864, 10, -4 }, { 67403, 10, -4 }, { 70684, 10, -4 }, { 75953, 10, -4 }, { 152, 10, -4 }, { -219, 10, -3 }, { -23411, 10, -4 }, { -23963, 10, -4 }, { 6297, 10, -4 }, { 10216, 10, -4 }, { -18843, 10, -4 }, { -18457, 10, -4 }, { -13647, 10, -4 }, { -39552, 10, -4 }, { 30711, 10, -4 }, { -28445, 10, -4 }, { -54757, 10, -4 }, { -45691, 10, -4 }, { -71881, 10, -4 }, { -67457, 10, -4 }, { 47314, 10, -4 }, { 52947, 10, -4 }, { -38667, 10, -4 }, { 71514, 10, -4 }, { 77342, 10, -4 }, { 86713, 10, -4 } }, y { { -11154, 10, -4 }, { 20822, 10, -4 }, { 5313, 10, -4 }, { 13385, 10, -4 }, { 14264, 10, -4 }, { -7567, 10, -4 }, { 2657, 10, -3 }, { 25377, 10, -4 }, { -748, 10, -3 }, { -17919, 10, -4 }, { -13628, 10, -4 }, { -17589, 10, -4 }, { 4545, 10, -4 }, { 21526, 10, -4 }, { -7304, 10, -4 }, { -24688, 10, -4 }, { -21901, 10, -4 }, { 2931, 10, -4 }, { -476, 10, -3 }, { -3703, 10, -4 }, { 917, 10, -4 }, { 1386, 10, -4 }, { 2445, 10, -4 }, { 4988, 10, -4 }, { -11983, 10, -4 }, { 11924, 10, -4 }, { -13877, 10, -4 }, { 10031, 10, -4 }, { -287, 10, -3 }, { 34282, 10, -4 }, { 29499, 10, -4 }, { 18006, 10, -4 }, { 34901, 10, -4 }, { 12771, 10, -4 }, { -26249, 10, -4 }, { 29002, 10, -4 }, { 11746, 10, -4 }, { -30876, 10, -4 }, { -25539, 10, -4 }, { -15752, 10, -4 }, { -7518, 10, -4 }, { -5529, 10, -4 }, { 3357, 10, -4 }, { 5264, 10, -4 }, { 9775, 10, -4 }, { -20811, 10, -4 }, { 22048, 10, -4 }, { 18279, 10, -4 }, { -23915, 10, -4 }, { 18599, 10, -4 }, { -4344, 10, -4 } }, z { { 147, 10, -4 }, { -22371, 10, -4 }, { 14001, 10, -4 }, { 746, 10, -3 }, { -7305, 10, -4 }, { -2212, 10, -4 }, { -4483, 10, -4 }, { -68, 10, -2 }, { -2807, 10, -4 }, { -8599, 10, -4 }, { -3508, 10, -4 }, { -775, 10, -3 }, { 2307, 10, -4 }, { -21128, 10, -4 }, { 4574, 10, -4 }, { -17797, 10, -4 }, { -14492, 10, -4 }, { 2912, 10, -4 }, { 1806, 10, -3 }, { -1059, 10, -4 }, { 2937, 10, -4 }, { 25915, 10, -4 }, { 6795, 10, -4 }, { 20282, 10, -4 }, { 3551, 10, -4 }, { 2363, 10, -4 }, { 359, 10, -3 }, { 2401, 10, -4 }, { 3015, 10, -4 }, { -10989, 10, -4 }, { 5897, 10, -4 }, { 73, 10, -4 }, { -4332, 10, -4 }, { -16774, 10, -4 }, { -11909, 10, -4 }, { -2819, 10, -3 }, { -23766, 10, -4 }, { -25901, 10, -4 }, { -19545, 10, -4 }, { -6097, 10, -4 }, { 2273, 10, -3 }, { -11559, 10, -4 }, { 36419, 10, -4 }, { 2408, 10, -4 }, { 26397, 10, -4 }, { 4356, 10, -4 }, { 1838, 10, -4 }, { -31555, 10, -4 }, { 4147, 10, -4 }, { 1948, 10, -4 }, { 3062, 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 "036F9DC300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 698578, 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 { 50752, 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 { "105312 117 13038914313272582481", "10906281 52 18270132326440234838", "12104220 1 17775284949841661921", "12236239 1 18271807955784552146", "12422481 6 18408327704524164013", "12633257 1 17988646319398728064", "13009979 54 17913206752643925207", "13631057 29 12757143606446497675", "13941219 33 18202283585055012534", "14068700 675 17273118332104265815", "14251764 18 18201720686372504642", "14840074 17 18410858771722306298", "14856354 85 17703795850723022525", "15183329 4 18131914871279950530", "15276724 80 18408600396825628068", "15849732 13 18411704309407560051", "16110190 28 18411705421276445573", "21236236 1 18335977597643865924", "21298829 104 17988090981161635961", "21796203 349 18046096923274761345", "22182313 1 18266745679548208983", "23522609 53 18198362812928156712", "23559900 14 17203038707681036826", "34797466 226 15574721296807982270", "350125 39 18343018917822243008", "5104073 3 18200586025476300778", "513202 73 18188206481765917826", "59755656 520 17561361777250472151", "6009941 240 16950558844779634605", "6328613 192 17988364874977275768", "7226269 152 16988852673889805578", "7237137 82 18409161122112376292" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56337, 10, -2 }, { 1744, 10, -2 }, { 252, 10, -2 }, { 181, 10, -2 }, { 2429, 10, -2 }, { 36, 10, -2 }, { 8, 10, -2 }, { 23, 10, -2 }, { 761, 10, -2 }, { -122, 10, -2 }, { -165, 10, -2 }, { -371, 10, -2 }, { 47, 10, -2 }, { -8, 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 { 121259, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3079, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 55, 65, 17, 33, 31, 76, 68, 22, 64, 77, 78, 29, 49, 75, 37, 20, 79, 58, 74, 4, 32, 73, 43, 16, 56, 48, 34, 72, 60, 57, 67, 50, 54, 45, 10, 61, 19, 71, 39, 13, 35, 70, 38, 66, 24, 8, 28, 27, 15, 18, 46, 30, 63, 25, 62, 12, 59, 36, 40, 23, 7, 47, 41, 14, 69, 5, 3, 52, 44, 9, 6, 42, 11, 53, 1, 51, 26, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.28", "10 0.09", "11 0.09", "12 -0.11", "13 0.62", "14 0.28", "15 0.05", "16 -0.15", "17 -0.15", "18 0.54", "19 -0.15", "2 -0.68", "20 -0.15", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "34 0.37", "35 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "6 -0.54", "7 0.3", "9 0.12" } }, { 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 { 1, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 1 10 11 16 17 rings", "6 15 19 20 22 23 24 rings", "6 21 25 26 27 28 29 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }