PC-Compound ::= { id { id cid 42617940 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 16, 35, 19, 7, 16, 28, 21, 6, 8, 9, 12, 13, 10, 11, 10, 22, 11, 23, 24, 25, 14, 26, 15, 27, 17, 29, 17, 30, 18, 31, 19, 21, 20, 32, 33, 34 }, order { single, single, double, single, single, single, triple, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 1, lbottom 3, right 18, rtop 19, rbottom 21, parity same, 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 }, conformers { { x { { 25531, 10, -4 }, { 37557, 10, -4 }, { 18425, 10, -4 }, { 58344, 10, -4 }, { -2322, 10, -3 }, { -37567, 10, -4 }, { 4443, 10, -4 }, { -17813, 10, -4 }, { -14796, 10, -4 }, { -3982, 10, -4 }, { -965, 10, -4 }, { -44877, 10, -4 }, { -4409, 10, -3 }, { -58711, 10, -4 }, { -57922, 10, -4 }, { 28439, 10, -4 }, { -65233, 10, -4 }, { 41083, 10, -4 }, { 45188, 10, -4 }, { 59552, 10, -4 }, { 50613, 10, -4 }, { -24237, 10, -4 }, { -18849, 10, -4 }, { 116, 10, -4 }, { 5328, 10, -4 }, { -39951, 10, -4 }, { -38543, 10, -4 }, { 21652, 10, -4 }, { -64403, 10, -4 }, { -63003, 10, -4 }, { -76004, 10, -4 }, { 65464, 10, -4 }, { 60501, 10, -4 }, { 6342, 10, -3 }, { 17142, 10, -4 } }, y { { -18834, 10, -4 }, { 21275, 10, -4 }, { 3769, 10, -4 }, { -20679, 10, -4 }, { 1004, 10, -4 }, { 5, 10, -3 }, { 2851, 10, -4 }, { 10045, 10, -4 }, { -7114, 10, -4 }, { 1097, 10, -3 }, { -6191, 10, -4 }, { -8876, 10, -4 }, { 8056, 10, -4 }, { -9797, 10, -4 }, { 7136, 10, -4 }, { -5312, 10, -4 }, { -1792, 10, -4 }, { -2066, 10, -4 }, { 12322, 10, -4 }, { 15527, 10, -4 }, { -12343, 10, -4 }, { 16445, 10, -4 }, { -14184, 10, -4 }, { 18045, 10, -4 }, { -12506, 10, -4 }, { -15191, 10, -4 }, { 15068, 10, -4 }, { 13074, 10, -4 }, { -16747, 10, -4 }, { 13369, 10, -4 }, { -2508, 10, -4 }, { 13558, 10, -4 }, { 26104, 10, -4 }, { 9717, 10, -4 }, { -19282, 10, -4 } }, z { { 4557, 10, -4 }, { -5477, 10, -4 }, { 581, 10, -3 }, { -5927, 10, -4 }, { 1141, 10, -4 }, { -456, 10, -4 }, { 4232, 10, -4 }, { 10285, 10, -4 }, { -6455, 10, -4 }, { 1183, 10, -3 }, { -4909, 10, -4 }, { 7384, 10, -4 }, { -9831, 10, -4 }, { 5846, 10, -4 }, { -11368, 10, -4 }, { 2837, 10, -4 }, { -3531, 10, -4 }, { -743, 10, -4 }, { -2091, 10, -4 }, { 457, 10, -4 }, { -3592, 10, -4 }, { 16288, 10, -4 }, { -13657, 10, -4 }, { 18993, 10, -4 }, { -11118, 10, -4 }, { 1474, 10, -3 }, { -16023, 10, -4 }, { 8297, 10, -4 }, { 11949, 10, -4 }, { -18668, 10, -4 }, { -4729, 10, -4 }, { -8524, 10, -4 }, { 311, 10, -3 }, { 8878, 10, -4 }, { 9445, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "028A4C5400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 704473, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35556, 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 { "10835480 77 18334571352400222765", "11287383 113 18040997371037886521", "12166972 35 18408327683065281860", "12236239 1 18202004313164468121", "12516196 113 17561360703640419569", "12730499 353 17967818236585460418", "12788726 201 17489596640378283689", "13533116 47 18060137622679186090", "13760787 5 18131351912367102089", "13862211 1 17417807340458014839", "14251718 22 18113335332277899955", "14251764 18 15841545280455673706", "14528608 73 18113337517962676854", "14933364 13 18260268542791243357", "15183329 4 18187923928989604233", "15475509 35 14117250395739531316", "17834072 33 18408039628224631383", "17844677 252 18335708217210736125", "1813 80 15913331298910340473", "18222031 100 16415757539727410177", "18335252 98 18337397157033211250", "19489759 90 16949999240663908309", "200 152 18273495654334747665", "20645477 70 18412266108389049198", "21150785 3 17632009857785381413", "21236236 1 17988647342323995089", "21267235 1 18201728314798794806", "21641784 216 18200891611788046057", "21792934 111 17846207822109713681", "220451 1 17346599698672455135", "22061861 79 18409729543168206807", "2297311 6 17967816033894614429", "23035841 295 17418092118465172687", "23081809 10 17632581539206660561", "23402539 116 16558747897854781457", "23522609 53 17488205818589372521", "23536379 177 18040149609071146353", "23559900 14 18336261349116825865", "23569914 2 17175687243528963765", "23569943 247 15265964072850686343", "239999 70 18408887317789246986", "29717793 49 18131352969076704700", "3004659 81 18410291385468529874", "34797466 226 18114467841833670429", "351380 3 17489583459503401279", "3545911 37 18411983598441102276", "4073 2 17676774270291955442", "4340502 62 17821445772385776626", "4463277 17 18130790066394518337", "465052 167 17918276467188125431", "5283173 99 18041273267137436141", "542803 24 17775288270283462705" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41047, 10, -2 }, { 1686, 10, -2 }, { 165, 10, -2 }, { 99, 10, -2 }, { 102, 10, -2 }, { 9, 10, -2 }, { 2, 10, -2 }, { 105, 10, -2 }, { -315, 10, -2 }, { -264, 10, -2 }, { -7, 10, -2 }, { 78, 10, -2 }, { -14, 10, -2 }, { 63, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 880066, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2228, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 38, 60, 43, 5, 53, 62, 47, 28, 41, 57, 35, 22, 37, 52, 11, 21, 25, 49, 13, 59, 18, 7, 24, 45, 58, 26, 19, 32, 29, 4, 50, 6, 16, 17, 48, 12, 15, 44, 2, 55, 27, 42, 3, 23, 54, 63, 8, 9, 61, 20, 33, 14, 46, 30, 51, 36, 39, 40, 31, 10, 34, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 -0.53", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.18", "17 -0.15", "18 0.08", "19 0.49", "2 -0.57", "20 0.06", "21 0.49", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "29 0.15", "3 -0.6", "30 0.15", "31 0.15", "35 0.45", "4 -0.56", "7 0.1", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 1 donor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 5 7 8 9 10 11 rings", "6 6 12 13 14 15 17 rings" } } }, count { heavy-atom 21, 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 8 } }