PC-Compounds ::= { { id { id cid 67147399 }, 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 }, element { n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 14, 15 }, aid2 { 2, 6, 7, 11, 12, 12, 13, 11, 15, 14, 15, 8, 16, 17, 9, 18, 19, 10, 20, 21, 10, 22, 23, 24, 25, 13, 26, 14, 27, 28 }, order { single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -13422, 10, -4 }, { 89, 10, -4 }, { 15973, 10, -4 }, { 1391, 10, -3 }, { 37651, 10, -4 }, { -21172, 10, -4 }, { -20746, 10, -4 }, { -3449, 10, -3 }, { -34045, 10, -4 }, { -4253, 10, -3 }, { 11992, 10, -4 }, { 3001, 10, -4 }, { 21712, 10, -4 }, { 34967, 10, -4 }, { 27111, 10, -4 }, { -23074, 10, -4 }, { -15526, 10, -4 }, { -14785, 10, -4 }, { -22598, 10, -4 }, { -40328, 10, -4 }, { -32603, 10, -4 }, { -32123, 10, -4 }, { -3957, 10, -3 }, { -51504, 10, -4 }, { -45896, 10, -4 }, { -4653, 10, -4 }, { 4345, 10, -3 }, { 29628, 10, -4 } }, y { { 1183, 10, -4 }, { -4758, 10, -4 }, { -20389, 10, -4 }, { 15208, 10, -4 }, { 9564, 10, -4 }, { -3224, 10, -4 }, { -1175, 10, -4 }, { 4274, 10, -4 }, { 6396, 10, -4 }, { 2682, 10, -4 }, { 1938, 10, -4 }, { -18136, 10, -4 }, { -793, 10, -3 }, { -3707, 10, -4 }, { 18071, 10, -4 }, { -14028, 10, -4 }, { -1189, 10, -4 }, { 2356, 10, -4 }, { -11883, 10, -4 }, { 554, 10, -4 }, { 14929, 10, -4 }, { 17201, 10, -4 }, { 4183, 10, -4 }, { 8955, 10, -4 }, { -7715, 10, -4 }, { -25775, 10, -4 }, { -10421, 10, -4 }, { 28617, 10, -4 } }, z { { -222, 10, -4 }, { 44, 10, -4 }, { 66, 10, -3 }, { -577, 10, -4 }, { -268, 10, -4 }, { -11898, 10, -4 }, { 12295, 10, -4 }, { -12694, 10, -4 }, { 12282, 10, -4 }, { 167, 10, -4 }, { -129, 10, -4 }, { 519, 10, -4 }, { 257, 10, -4 }, { 176, 10, -4 }, { -612, 10, -4 }, { -11567, 10, -4 }, { -2108, 10, -3 }, { 20799, 10, -4 }, { 13841, 10, -4 }, { -21189, 10, -4 }, { -14529, 10, -4 }, { 12225, 10, -4 }, { 21483, 10, -4 }, { -207, 10, -4 }, { 111, 10, -3 }, { 768, 10, -4 }, { 449, 10, -4 }, { -962, 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 "0400968700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 150712, 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 { 31053, 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 { "10219947 1 18335139782589014604", "10608611 8 18114457877599292557", "10980938 120 18411700958942562050", "11031198 65 18334580135233426606", "11471102 20 18409729547621312436", "11543360 7 15769494343443033112", "11578080 2 12469478482472426719", "11615757 297 18341895190709643241", "12236239 1 17847059965512495265", "124424 183 17530956965011589976", "12932764 1 17749107781502803043", "13581323 91 14779265310865760499", "13705890 14 13901912219601178680", "14144814 61 18343582910888039355", "14251717 144 18412259523618420655", "14289901 80 16443069416987529712", "14897335 6 18342173405595394026", "15219456 202 17967532350613655951", "15279307 12 17988638593069437703", "15309172 13 18408605872349461915", "15342168 16 18190189064460862349", "15375358 24 17676200256665997725", "15653759 3 16950284009389911633", "15775835 57 18202284718805182693", "16945 1 18409730638690848010", "17844478 74 17821731611107113109", "1813 80 17626680297303445006", "18175812 5 17748829635004193599", "18186145 218 18413393146113740964", "19049666 15 17460306651552563951", "19422 9 17846498115002377103", "200 152 18343295990383459767", "20279233 1 17603307033780462363", "204376 136 18335985380097985376", "20645464 45 17458345239052303513", "20645476 183 17774996895644583607", "20645477 70 18264761082767323303", "21499 59 18340485659441342590", "21524375 3 18339641251828405166", "21639500 275 18411691110540529781", "21730867 7 18333452027723949511", "22854114 111 18409450284278459053", "22854114 59 18260551138611817881", "231179 274 18113893862409416724", "23402539 116 16486972877936076168", "23402655 69 18343298141661181621", "23557571 272 16733265647363660791", "23559900 14 16298664967397028626", "25 1 18409448094087815718", "2748010 2 18194128640672133254", "474 4 18340767147371897248", "63268167 104 18413665807564345992", "633830 44 18200609054457652916", "77492 1 17775000159471548803", "8272917 22 18198629839481415671", "9981440 41 17052712524501757032" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28379, 10, -2 }, { 723, 10, -2 }, { 16, 10, -1 }, { 103, 10, -2 }, { 241, 10, -2 }, { 22, 10, -2 }, { 0, 10, 0 }, { -208, 10, -2 }, { -9, 10, -2 }, { -149, 10, -2 }, { 2, 10, -2 }, { 121, 10, -2 }, { -7, 10, -2 }, { -17, 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 { 608936, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1547, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 7, 4, 2, 5, 6, 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 { "15", "1 -0.69", "11 0.11", "12 0.04", "13 0.23", "14 0.16", "15 0.47", "2 0.45", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "4 -0.57", "5 -0.62", "6 0.27", "7 0.27" } }, { 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 { 22, 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 { "6", "3 2 3 12 cation", "3 2 4 11 cation", "3 4 5 15 cation", "5 2 3 11 12 13 rings", "6 1 6 7 8 9 10 rings", "6 4 5 11 13 14 15 rings" } } }, count { heavy-atom 15, 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 1 } } }