PC-Compounds ::= { { id { id cid 67327061 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 13, 13, 14, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 12, 15, 6, 15, 25, 12, 14, 29, 17, 20, 7, 9, 10, 13, 9, 11, 12, 22, 11, 23, 24, 16, 26, 17, 27, 28, 16, 30, 18, 19, 31, 21, 32, 21, 33, 34 }, order { double, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -10187, 10, -4 }, { 63031, 10, -4 }, { 40356, 10, -4 }, { -17244, 10, -4 }, { -44036, 10, -4 }, { 28947, 10, -4 }, { 3024, 10, -3 }, { 5218, 10, -4 }, { 16481, 10, -4 }, { 18902, 10, -4 }, { 6423, 10, -4 }, { -7813, 10, -4 }, { 43466, 10, -4 }, { -30526, 10, -4 }, { 53018, 10, -4 }, { 54183, 10, -4 }, { -40328, 10, -4 }, { -45015, 10, -4 }, { -54093, 10, -4 }, { -52873, 10, -4 }, { -58149, 10, -4 }, { 15651, 10, -4 }, { 19635, 10, -4 }, { -2149, 10, -4 }, { 39171, 10, -4 }, { 4444, 10, -3 }, { -33676, 10, -4 }, { -3011, 10, -3 }, { -14757, 10, -4 }, { 64035, 10, -4 }, { -41788, 10, -4 }, { -58001, 10, -4 }, { -55713, 10, -4 }, { -65215, 10, -4 } }, y { { 18745, 10, -4 }, { 13024, 10, -4 }, { 11263, 10, -4 }, { 1, 10, -2 }, { 11648, 10, -4 }, { 326, 10, -3 }, { -10679, 10, -4 }, { 1252, 10, -4 }, { 9256, 10, -4 }, { -18629, 10, -4 }, { -12651, 10, -4 }, { 7405, 10, -4 }, { -16549, 10, -4 }, { 4946, 10, -4 }, { 6092, 10, -4 }, { -8748, 10, -4 }, { 1553, 10, -4 }, { -11441, 10, -4 }, { -14253, 10, -4 }, { 8536, 10, -4 }, { -4129, 10, -4 }, { 20098, 10, -4 }, { -29477, 10, -4 }, { -1923, 10, -3 }, { 21354, 10, -4 }, { -2735, 10, -3 }, { 494, 10, -4 }, { 15803, 10, -4 }, { -8891, 10, -4 }, { -13021, 10, -4 }, { -19267, 10, -4 }, { -24314, 10, -4 }, { 16779, 10, -4 }, { -6092, 10, -4 } }, z { { -1069, 10, -4 }, { 5671, 10, -4 }, { 2064, 10, -4 }, { -12912, 10, -4 }, { 3133, 10, -4 }, { 153, 10, -4 }, { 169, 10, -4 }, { -3622, 10, -4 }, { -1736, 10, -4 }, { -1731, 10, -4 }, { -362, 10, -3 }, { -5592, 10, -4 }, { 2179, 10, -4 }, { -15912, 10, -4 }, { 3998, 10, -4 }, { 398, 10, -3 }, { -5057, 10, -4 }, { -3967, 10, -4 }, { 6183, 10, -4 }, { 1288, 10, -3 }, { 14809, 10, -4 }, { -1766, 10, -4 }, { -1689, 10, -4 }, { -4725, 10, -4 }, { 2012, 10, -4 }, { 2185, 10, -4 }, { -25414, 10, -4 }, { -17354, 10, -4 }, { -16894, 10, -4 }, { 5478, 10, -4 }, { -1075, 10, -3 }, { 7369, 10, -4 }, { 19339, 10, -4 }, { 22791, 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 "0403545500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 547969, 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 { 40623, 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 { "10 15 18040990800466183960", "10066227 112 13254790270317943842", "11089746 13 10303813172676615854", "12236239 1 17632576050227874030", "12555020 224 8286198361792447049", "12596602 18 17989211447391322067", "12616971 3 18060126618819967390", "12730499 353 18409731751630995430", "13668630 136 12973884801426981496", "13782708 43 16878496814310015858", "1420 363 17530966882075336515", "14251752 14 12535358878503588024", "14251764 18 17989207058203380555", "14341114 176 18412267207299010917", "14341114 328 17989209230976908035", "146900 427 18343578556033859690", "14849402 71 18127691737106982376", "15183329 4 9799698086183381865", "15716309 27 18040715870270214643", "15788980 27 16950281793482121279", "1601671 61 16056879126312007240", "17349148 13 13984669109348363445", "17780758 139 18410578397053496851", "17844677 252 18186522081317855549", "1813 80 17531258240241144951", "18785283 64 17969227913450496484", "19489759 90 15357691977127610189", "20281389 69 15482670161032403763", "21267235 1 18411419467735801454", "21623969 137 18408606958992129098", "2303208 19 18041279872643942198", "23081809 10 17203317906214225998", "23402539 116 13406790004494218095", "26918003 58 18334856083141121549", "29717793 49 12179839481627304706", "3004659 81 10159702396006991492", "4325135 7 17748831838427937822", "4340502 62 17458621216676766450", "465052 167 18040432162543798706", "5104073 3 18265325123737117312", "531348 171 8286211539295105585", "542803 24 17203325615390339150", "59682541 35 18188773975567684048", "6328613 192 11815607623443134842", "7495541 125 16660365900296280284" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40549, 10, -2 }, { 1566, 10, -2 }, { 17, 10, -1 }, { 109, 10, -2 }, { 166, 10, -2 }, { 26, 10, -2 }, { -3, 10, -2 }, { 58, 10, -2 }, { 598, 10, -2 }, { -63, 10, -2 }, { 9, 10, -2 }, { 154, 10, -2 }, { -8, 10, -2 }, { 33, 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 { 887017, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2175, 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, 30, 60, 48, 81, 44, 54, 4, 33, 15, 66, 59, 16, 72, 5, 57, 56, 62, 67, 79, 35, 10, 36, 11, 64, 21, 27, 74, 70, 47, 22, 26, 45, 23, 69, 80, 41, 53, 55, 19, 76, 20, 29, 14, 42, 52, 61, 31, 73, 17, 75, 38, 46, 51, 28, 12, 9, 40, 24, 49, 8, 58, 77, 39, 43, 78, 50, 32, 3, 71, 18, 6, 13, 37, 7, 63, 2, 34, 25, 68, 65 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.54", "13 -0.18", "14 0.44", "15 0.62", "16 -0.14", "17 0.17", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.16", "21 -0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.37", "26 0.15", "29 0.37", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.73", "5 -0.62", "6 0.12", "7 0.03", "8 0.09", "9 -0.15" } }, { 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 { 4, 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 donor", "1 4 donor", "1 5 acceptor", "6 3 6 7 13 15 16 rings", "6 5 17 18 19 20 21 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 21, 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 } } }