PC-Compounds ::= { { id { id cid 54715993 }, 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 { o, o, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 10, 43, 7, 4, 7, 9, 5, 8, 11, 13, 7, 10, 12, 10, 28, 15, 16, 14, 17, 19, 20, 18, 29, 21, 30, 22, 31, 23, 32, 33, 34, 35, 21, 36, 25, 37, 26, 38, 39, 24, 40, 24, 41, 42, 27, 44, 27, 45, 46 }, order { single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { -22639, 10, -4 }, { -15175, 10, -4 }, { 3418, 10, -4 }, { 7826, 10, -4 }, { 22126, 10, -4 }, { -20021, 10, -4 }, { -10433, 10, -4 }, { -947, 10, -4 }, { 12495, 10, -4 }, { -151, 10, -2 }, { 28446, 10, -4 }, { -34501, 10, -4 }, { 29301, 10, -4 }, { 41943, 10, -4 }, { 20875, 10, -4 }, { 1288, 10, -3 }, { 21072, 10, -4 }, { 42799, 10, -4 }, { -41727, 10, -4 }, { -40988, 10, -4 }, { 4912, 10, -3 }, { 29641, 10, -4 }, { 21645, 10, -4 }, { 30026, 10, -4 }, { -55444, 10, -4 }, { -54704, 10, -4 }, { -61931, 10, -4 }, { 254, 10, -3 }, { 24525, 10, -4 }, { 47034, 10, -4 }, { 20459, 10, -4 }, { 6476, 10, -4 }, { 12744, 10, -4 }, { 17279, 10, -4 }, { 27548, 10, -4 }, { 48382, 10, -4 }, { -3681, 10, -3 }, { -35489, 10, -4 }, { 59629, 10, -4 }, { 36102, 10, -4 }, { 21958, 10, -4 }, { 36839, 10, -4 }, { -16827, 10, -4 }, { -61071, 10, -4 }, { -59756, 10, -4 }, { -7261, 10, -3 } }, y { { -28431, 10, -4 }, { 18477, 10, -4 }, { 4129, 10, -4 }, { -9163, 10, -4 }, { -12869, 10, -4 }, { -4513, 10, -4 }, { 7111, 10, -4 }, { -1931, 10, -3 }, { 1536, 10, -3 }, { -16937, 10, -4 }, { -14943, 10, -4 }, { -1929, 10, -4 }, { -14293, 10, -4 }, { -18441, 10, -4 }, { 17787, 10, -4 }, { 23779, 10, -4 }, { -13507, 10, -4 }, { -17792, 10, -4 }, { 587, 10, -4 }, { -1998, 10, -4 }, { -19866, 10, -4 }, { 28636, 10, -4 }, { 34626, 10, -4 }, { 37055, 10, -4 }, { 3033, 10, -4 }, { 448, 10, -4 }, { 2964, 10, -4 }, { -29592, 10, -4 }, { -12807, 10, -4 }, { -20095, 10, -4 }, { 11605, 10, -4 }, { 21968, 10, -4 }, { -20594, 10, -4 }, { -3322, 10, -4 }, { -15561, 10, -4 }, { -18919, 10, -4 }, { 68, 10, -3 }, { -3936, 10, -4 }, { -22593, 10, -4 }, { 30579, 10, -4 }, { 41172, 10, -4 }, { 45511, 10, -4 }, { -36146, 10, -4 }, { 4993, 10, -4 }, { 397, 10, -4 }, { 487, 10, -3 } }, z { { 3529, 10, -4 }, { -357, 10, -4 }, { 1108, 10, -4 }, { 2388, 10, -4 }, { 1641, 10, -4 }, { 1125, 10, -4 }, { 377, 10, -4 }, { 3104, 10, -4 }, { 865, 10, -4 }, { 2615, 10, -4 }, { -10618, 10, -4 }, { 402, 10, -4 }, { 13517, 10, -4 }, { -11003, 10, -4 }, { 11748, 10, -4 }, { -10248, 10, -4 }, { -23543, 10, -4 }, { 13134, 10, -4 }, { 12063, 10, -4 }, { -11945, 10, -4 }, { 874, 10, -4 }, { 11518, 10, -4 }, { -1048, 10, -3 }, { 404, 10, -4 }, { 11379, 10, -4 }, { -12631, 10, -4 }, { -968, 10, -4 }, { 3679, 10, -4 }, { 23173, 10, -4 }, { -20461, 10, -4 }, { 20666, 10, -4 }, { -18842, 10, -4 }, { -2407, 10, -3 }, { -24781, 10, -4 }, { -32142, 10, -4 }, { 22381, 10, -4 }, { 21761, 10, -4 }, { -21123, 10, -4 }, { 578, 10, -4 }, { 20029, 10, -4 }, { -1914, 10, -3 }, { 23, 10, -3 }, { 4592, 10, -4 }, { 20459, 10, -4 }, { -22245, 10, -4 }, { -1503, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342E65900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1118513, 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 { 30448, 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 { "1100329 8 18408604772811798563", "11578080 2 17896616156940479534", "11582403 64 15048891001494185632", "12035758 1 18337939135125257914", "12166972 35 18273213067235736355", "12236239 1 17846493726257755459", "12403259 415 18040992935048761429", "12422481 6 18122032499630090648", "12553582 1 18337111155124183603", "12616971 3 18131071528971376713", "12633257 1 18413386527437645699", "12741549 16 17273685469851176650", "13140716 1 18337393837377120915", "133893 2 18265357121254326984", "13540713 4 18190470539574664547", "13583140 156 16227425530733350409", "13590594 115 18338241435934773553", "13782708 43 17895203229519242379", "14347329 18 15937798624474359861", "14466204 15 18120372052024447217", "14739800 52 17417803015036182241", "14955137 171 17980230519934332185", "15163728 17 17463427349067994644", "15420108 30 17985530394467845568", "15439362 3 18337389465248177692", "15475509 8 17913230687979415327", "1601671 61 18193842535493687921", "17349148 13 18131915944705166067", "17492 54 18263667155150563092", "17844677 252 18408605843076007601", "17980427 23 17986649623947845978", "1813 80 18199475376422890606", "18222031 100 18270678667195842614", "18785283 64 18335707186165078513", "20028762 73 18201712947438056399", "20369508 70 18334012774470002218", "20554085 129 11170491187689985622", "20600515 1 18341620257195250690", "20612939 158 18412542124541279069", "20642791 105 17535735301302535564", "20642791 13 17915461593093677744", "20642791 239 17898604022998826108", "20691752 17 17531518905547827146", "20905425 154 18340215197488883236", "21033648 144 18337944701371127527", "21033648 29 17531234059723058757", "22182313 1 17969480689323703949", "23366157 5 18114743871034319290", "23419403 2 17970601092310328140", "23559900 14 18412825815262263002", "23569914 2 15504595659967745943", "23576562 1 18260550065202603119", "24771293 8 18272922822262984744", "24771750 20 17972901403610803780", "25147074 1 18199741613119645439", "3178227 256 18262812778528213147", "3411729 13 18339639061864816816", "350125 39 18337676313149932385", "460360 51 18263086681351083859", "495365 180 17916864741470994168", "5104073 3 18337964480165277771", "513532 50 17417816188280899516", "57527293 21 17985515972095085258", "57724786 102 18409174333279096553", "5895379 119 16987181347654559657", "7364860 26 18342741857755453384", "7495541 125 17967825946136107107", "81228 2 17910697375156818914", "9841814 1 18335136471258881170", "9971528 1 17988924427205610866", "9981440 41 17833827557652102968" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53893, 10, -2 }, { 1109, 10, -2 }, { 367, 10, -2 }, { 146, 10, -2 }, { 1493, 10, -2 }, { 323, 10, -2 }, { 39, 10, -2 }, { -236, 10, -2 }, { -32, 10, -2 }, { -567, 10, -2 }, { 13, 10, -2 }, { -56, 10, -2 }, { -19, 10, -2 }, { 21, 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 { 1198141, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2867, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 7, 6, 5, 2, 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 { "43", "1 -0.53", "10 0.08", "11 -0.14", "12 0.03", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "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 -0.29", "30 0.15", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.08", "40 0.15", "41 0.15", "42 0.15", "43 0.45", "44 0.15", "45 0.15", "46 0.15", "5 0.03", "6 -0.01", "7 0.62", "8 -0.15", "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 { 3, 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 { "6", "1 1 donor", "1 2 acceptor", "6 12 19 20 25 26 27 rings", "6 3 4 6 7 8 10 rings", "6 5 11 13 14 18 21 rings", "6 9 15 16 22 23 24 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 3 } } }