PC-Compounds ::= { { id { id cid 55876759 }, 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 }, element { 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, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 11, 24, 27, 19, 8, 11, 32, 19, 21, 45, 7, 11, 28, 29, 10, 15, 9, 30, 31, 12, 14, 17, 20, 13, 33, 16, 19, 18, 34, 22, 35, 18, 36, 23, 37, 38, 39, 40, 41, 24, 42, 43, 23, 44, 46, 25, 26, 47, 27, 48, 49 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 3018, 10, -4 }, { 14622, 10, -4 }, { -33568, 10, -4 }, { -11621, 10, -4 }, { -12335, 10, -4 }, { 11708, 10, -4 }, { 23365, 10, -4 }, { -23618, 10, -4 }, { -30416, 10, -4 }, { 22457, 10, -4 }, { 863, 10, -4 }, { -25198, 10, -4 }, { -31554, 10, -4 }, { -41993, 10, -4 }, { 35196, 10, -4 }, { -43131, 10, -4 }, { 33381, 10, -4 }, { -48348, 10, -4 }, { -26109, 10, -4 }, { 9895, 10, -4 }, { -5486, 10, -4 }, { 4612, 10, -3 }, { 45214, 10, -4 }, { 9312, 10, -4 }, { 19094, 10, -4 }, { 31192, 10, -4 }, { 27939, 10, -4 }, { 7633, 10, -4 }, { 15069, 10, -4 }, { -21193, 10, -4 }, { -30173, 10, -4 }, { -12494, 10, -4 }, { -16466, 10, -4 }, { -46162, 10, -4 }, { 36055, 10, -4 }, { -48204, 10, -4 }, { 32867, 10, -4 }, { -57351, 10, -4 }, { 10998, 10, -4 }, { 1619, 10, -4 }, { 7255, 10, -4 }, { -9873, 10, -4 }, { -7456, 10, -4 }, { 55331, 10, -4 }, { -6602, 10, -4 }, { 5372, 10, -3 }, { 17676, 10, -4 }, { 41055, 10, -4 }, { 33643, 10, -4 } }, y { { -15989, 10, -4 }, { 3905, 10, -3 }, { 30402, 10, -4 }, { -31147, 10, -4 }, { 21954, 10, -4 }, { -32505, 10, -4 }, { -23587, 10, -4 }, { -26354, 10, -4 }, { -15729, 10, -4 }, { -14139, 10, -4 }, { -25479, 10, -4 }, { -2795, 10, -4 }, { 7137, 10, -4 }, { -18729, 10, -4 }, { -24875, 10, -4 }, { 4136, 10, -4 }, { -598, 10, -3 }, { -8797, 10, -4 }, { 2062, 10, -3 }, { -12574, 10, -4 }, { 34678, 10, -4 }, { -16717, 10, -4 }, { -7271, 10, -4 }, { 33058, 10, -4 }, { 26568, 10, -4 }, { 28707, 10, -4 }, { 36355, 10, -4 }, { -36901, 10, -4 }, { -41015, 10, -4 }, { -22557, 10, -4 }, { -35019, 10, -4 }, { -38935, 10, -4 }, { -557, 10, -4 }, { -28765, 10, -4 }, { -32169, 10, -4 }, { 11722, 10, -4 }, { 1402, 10, -4 }, { -11138, 10, -4 }, { -4962, 10, -4 }, { -9367, 10, -4 }, { -21916, 10, -4 }, { 40717, 10, -4 }, { 39798, 10, -4 }, { -17714, 10, -4 }, { 13621, 10, -4 }, { -92, 10, -3 }, { 21048, 10, -4 }, { 25157, 10, -4 }, { 40492, 10, -4 } }, z { { 16722, 10, -4 }, { 1267, 10, -3 }, { -4442, 10, -4 }, { 6973, 10, -4 }, { -512, 10, -4 }, { 1289, 10, -4 }, { -2077, 10, -4 }, { 13356, 10, -4 }, { 54, 10, -2 }, { -12299, 10, -4 }, { 9228, 10, -4 }, { 513, 10, -3 }, { -2321, 10, -4 }, { -1782, 10, -4 }, { 52, 10, -2 }, { -9503, 10, -4 }, { -15245, 10, -4 }, { -9235, 10, -4 }, { -2609, 10, -4 }, { -20222, 10, -4 }, { -271, 10, -4 }, { 2253, 10, -4 }, { -7971, 10, -4 }, { 169, 10, -3 }, { -5481, 10, -4 }, { 1548, 10, -4 }, { 12511, 10, -4 }, { -7888, 10, -4 }, { 7356, 10, -4 }, { 23354, 10, -4 }, { 14788, 10, -4 }, { 51, 10, -3 }, { 11168, 10, -4 }, { -1685, 10, -4 }, { 1321, 10, -3 }, { -15407, 10, -4 }, { -23203, 10, -4 }, { -1484, 10, -3 }, { -28029, 10, -4 }, { -13826, 10, -4 }, { -25276, 10, -4 }, { 7747, 10, -4 }, { -9753, 10, -4 }, { 7922, 10, -4 }, { 339, 10, -4 }, { -10266, 10, -4 }, { -14656, 10, -4 }, { -1059, 10, -4 }, { 20698, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "03549C9700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 527082, 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 { 40597, 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 { "10708813 3 15527706878718014114", "1100329 8 18195530298854515089", "12104220 1 17903060146316961642", "12156800 1 16300318658507100804", "12645989 146 18343586214019616862", "12788726 201 17835255453931379596", "13122387 1 18337679602883299816", "13402501 40 18266181827815360580", "14081887 123 17979347569537795256", "14647877 51 18340204189303184584", "14725015 67 18408876347988605467", "14790565 3 17403742147040087041", "14931854 50 18262805064102103590", "17818456 19 17830165810507467378", "19319366 153 17536602807455462617", "19930381 70 18265894846785379051", "20642791 35 18409724063644427099", "20764821 26 18336275625329557152", "20775438 99 17909237494388594399", "21141583 151 18266746770427690518", "21344244 246 17908125926935122951", "23559900 14 18411127052749426545", "238918 7 17910108346056721576", "3178227 256 17978808809500783289", "3298306 158 17980762954250765796", "392239 28 18267582395660773832", "463206 1 18194124001749134264", "5047190 69 18339914919567363546", "532947 4 18266734878164310283" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52808, 10, -2 }, { 878, 10, -2 }, { 592, 10, -2 }, { 136, 10, -2 }, { 273, 10, -2 }, { 466, 10, -2 }, { 16, 10, -2 }, { -22, 10, -1 }, { 178, 10, -2 }, { -289, 10, -2 }, { -19, 10, -1 }, { -4, 10, -1 }, { -39, 10, -2 }, { 151, 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 { 1131665, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 292, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 94, 41, 68, 36, 72, 111, 60, 28, 112, 103, 16, 53, 116, 69, 79, 113, 86, 5, 104, 37, 7, 117, 114, 58, 32, 70, 81, 75, 109, 101, 38, 96, 22, 115, 118, 98, 108, 84, 88, 105, 47, 90, 71, 85, 55, 77, 66, 48, 76, 14, 30, 64, 13, 27, 39, 26, 31, 24, 110, 62, 82, 63, 45, 80, 92, 33, 9, 35, 17, 74, 83, 73, 15, 100, 29, 11, 46, 54, 57, 25, 34, 6, 3, 107, 21, 52, 59, 19, 40, 43, 95, 10, 51, 56, 44, 18, 2, 87, 50, 102, 106, 89, 91, 23, 20, 65, 93, 78, 12, 4, 67, 99, 8, 97, 42, 49, 61 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.57", "10 -0.14", "11 0.57", "12 -0.15", "13 0.09", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.54", "2 -0.28", "20 0.14", "21 0.48", "22 -0.15", "23 -0.15", "24 -0.04", "25 -0.15", "26 -0.15", "27 -0.01", "3 -0.57", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.73", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "6 0.2", "7 -0.14", "8 0.44", "9 -0.14" } }, { 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 { 9, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 2 24 25 26 27 rings", "6 7 10 15 17 22 23 rings", "6 9 12 13 14 16 18 rings" } } }, count { heavy-atom 27, 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 4 } } }