PC-Compounds ::= { { id { id cid 46871778 }, 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 }, element { f, f, f, o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 28, 28, 28, 11, 18, 16, 20, 28, 14, 15, 16, 16, 17, 38, 18, 25, 18, 26, 12, 13, 29, 14, 30, 31, 15, 32, 33, 34, 35, 36, 37, 19, 39, 40, 20, 21, 22, 23, 41, 24, 42, 24, 43, 44, 27, 45, 27, 46, 47 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { -26827, 10, -4 }, { -2179, 10, -3 }, { -40272, 10, -4 }, { 44843, 10, -4 }, { -13372, 10, -4 }, { -38738, 10, -4 }, { 3484, 10, -4 }, { -16665, 10, -4 }, { 5008, 10, -3 }, { 6724, 10, -3 }, { 32244, 10, -4 }, { 23081, 10, -4 }, { 26057, 10, -4 }, { 8956, 10, -4 }, { 12032, 10, -4 }, { -9128, 10, -4 }, { -29852, 10, -4 }, { 54445, 10, -4 }, { -40572, 10, -4 }, { -4452, 10, -3 }, { -46603, 10, -4 }, { -54497, 10, -4 }, { -56581, 10, -4 }, { -60528, 10, -4 }, { 59795, 10, -4 }, { 76429, 10, -4 }, { 73263, 10, -4 }, { -32005, 10, -4 }, { 33492, 10, -4 }, { 22658, 10, -4 }, { 27042, 10, -4 }, { 32438, 10, -4 }, { 25702, 10, -4 }, { 9126, 10, -4 }, { 2823, 10, -4 }, { 7672, 10, -4 }, { 12411, 10, -4 }, { -13423, 10, -4 }, { -30156, 10, -4 }, { -31438, 10, -4 }, { -43635, 10, -4 }, { -57733, 10, -4 }, { -61279, 10, -4 }, { -68309, 10, -4 }, { 56338, 10, -4 }, { 86755, 10, -4 }, { 80843, 10, -4 } }, y { { -19942, 10, -4 }, { -30329, 10, -4 }, { -35499, 10, -4 }, { 9949, 10, -4 }, { 28584, 10, -4 }, { -1545, 10, -3 }, { 12752, 10, -4 }, { 7948, 10, -4 }, { -11316, 10, -4 }, { 495, 10, -3 }, { 8804, 10, -4 }, { -394, 10, -4 }, { 22702, 10, -4 }, { -806, 10, -4 }, { 21921, 10, -4 }, { 17215, 10, -4 }, { 11029, 10, -4 }, { 824, 10, -4 }, { 8136, 10, -4 }, { -4975, 10, -4 }, { 18739, 10, -4 }, { -7486, 10, -4 }, { 16228, 10, -4 }, { 3115, 10, -4 }, { -20051, 10, -4 }, { -4284, 10, -4 }, { -17063, 10, -4 }, { -25302, 10, -4 }, { 4875, 10, -4 }, { 315, 10, -3 }, { -10582, 10, -4 }, { 29106, 10, -4 }, { 27459, 10, -4 }, { -5424, 10, -4 }, { -7189, 10, -4 }, { 31952, 10, -4 }, { 18167, 10, -4 }, { -1473, 10, -4 }, { 21529, 10, -4 }, { 5034, 10, -4 }, { 2901, 10, -3 }, { -1764, 10, -3 }, { 24483, 10, -4 }, { 1163, 10, -4 }, { -29848, 10, -4 }, { -1019, 10, -4 }, { -24269, 10, -4 } }, z { { 98, 10, -2 }, { -8757, 10, -4 }, { 1696, 10, -4 }, { -4931, 10, -4 }, { -931, 10, -4 }, { -9198, 10, -4 }, { 1076, 10, -4 }, { -10368, 10, -4 }, { 2435, 10, -4 }, { -2228, 10, -4 }, { 1572, 10, -4 }, { -6469, 10, -4 }, { 2806, 10, -4 }, { -666, 10, -4 }, { 87, 10, -2 }, { -3262, 10, -4 }, { -15435, 10, -4 }, { -143, 10, -3 }, { -5329, 10, -4 }, { -2677, 10, -4 }, { 1438, 10, -4 }, { 6741, 10, -4 }, { 10856, 10, -4 }, { 13508, 10, -4 }, { 5805, 10, -4 }, { 1284, 10, -4 }, { 5421, 10, -4 }, { -1457, 10, -4 }, { 11768, 10, -4 }, { -16857, 10, -4 }, { -7007, 10, -4 }, { 901, 10, -3 }, { -7084, 10, -4 }, { 9281, 10, -4 }, { -6995, 10, -4 }, { 9075, 10, -4 }, { 18996, 10, -4 }, { -1198, 10, -3 }, { -18579, 10, -4 }, { -24473, 10, -4 }, { -511, 10, -4 }, { 8858, 10, -4 }, { 16124, 10, -4 }, { 2083, 10, -3 }, { 8928, 10, -4 }, { 662, 10, -4 }, { 8182, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CB34E200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 733263, 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 { "10299344 5 18335144184925432608", "11135609 149 14780926587869746602", "11135609 99 18338510834766447926", "11135926 11 18336255748511438598", "11315621 246 13407372805818357945", "11387372 6 17822582715450382443", "11405975 8 18342457092422402409", "11456790 92 17917726716766185289", "11524674 6 17632574946432141111", "117089 54 17680441240534912211", "12107183 9 18341901783669481641", "12166972 35 17603874390634730268", "12596602 18 13326850024260068196", "12643181 29 18409441475553775026", "12760667 363 18343015579878325468", "14251751 18 18408603686696229806", "14420673 8 18410858763285274459", "14856354 85 18342461451998610221", "14866123 147 18410014377522051451", "15021287 119 17676214562806993749", "15183329 4 18186793686887000578", "15230672 131 18044366141579720674", "15348495 7 18059849614735497864", "15352257 5 18408885135898024210", "15537594 2 17967809440165137267", "15799311 1 18337404793785405996", "16110190 28 18410857659178044711", "17492 89 17978510059742828515", "17780758 139 18272933817331925857", "21150785 3 14996293504926720712", "21315763 191 18409452492029130892", "21403212 168 18271814467899140585", "23035841 295 18408041797283420600", "23516275 137 18045803198961561522", "23522609 53 18193587577567156388", "23559900 14 18337942484862690240", "4073 2 18263082287652151352", "4093350 32 16343430483852564382", "444769 64 18334860489318878690", "445580 37 9943520860744701002", "484985 159 18338510937412945295", "5104073 3 18130505339779593632", "559249 180 18411417298138818553", "6371380 46 18272926086428119241", "6437827 68 18409727353125496582", "7226269 152 17846499193118406921", "8863177 126 18340764948733490728", "999808 66 17894923931668392449" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51687, 10, -2 }, { 1965, 10, -2 }, { 311, 10, -2 }, { 102, 10, -2 }, { 2579, 10, -2 }, { 173, 10, -2 }, { 2, 10, -2 }, { 649, 10, -2 }, { -417, 10, -2 }, { -251, 10, -2 }, { -13, 10, -2 }, { -111, 10, -2 }, { -7, 10, -2 }, { -68, 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 { 1097119, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2861, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 63, 73, 93, 69, 39, 85, 57, 68, 78, 86, 56, 15, 31, 2, 91, 44, 42, 60, 34, 71, 48, 58, 38, 92, 65, 76, 66, 80, 83, 40, 64, 19, 53, 51, 95, 45, 36, 37, 22, 35, 70, 30, 67, 90, 72, 28, 75, 7, 88, 9, 13, 20, 27, 84, 62, 24, 81, 29, 94, 50, 21, 16, 52, 79, 26, 61, 25, 10, 33, 46, 77, 82, 14, 89, 87, 23, 18, 49, 59, 74, 41, 32, 47, 5, 54, 8, 43, 6, 11, 3, 4, 55, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.34", "10 -0.62", "11 0.28", "14 0.3", "15 0.3", "16 0.69", "17 0.44", "18 0.7", "19 -0.14", "2 -0.34", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 0.16", "27 -0.15", "28 1.3", "3 -0.34", "38 0.37", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.36", "7 -0.66", "8 -0.73", "9 -0.62" } }, { 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 { 92, 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 { "8", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 acceptor", "3 9 10 18 cation", "6 19 20 21 22 23 24 rings", "6 7 11 12 13 14 15 rings", "6 9 10 18 25 26 27 rings" } } }, count { heavy-atom 28, 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 } } }