PC-Compounds ::= { { id { id cid 10303 }, 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, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 20, 35, 20, 6, 12, 13, 5, 9, 14, 7, 8, 10, 21, 11, 22, 10, 11, 23, 24, 25, 26, 27, 28, 29, 30, 15, 16, 17, 20, 18, 31, 19, 32, 19, 33, 34 }, order { single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, 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, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { -33205, 10, -4 }, { -16171, 10, -4 }, { 51428, 10, -4 }, { -3718, 10, -4 }, { -9616, 10, -4 }, { 37536, 10, -4 }, { 31819, 10, -4 }, { 29511, 10, -4 }, { 10125, 10, -4 }, { 18079, 10, -4 }, { 15773, 10, -4 }, { 60591, 10, -4 }, { 56734, 10, -4 }, { -23412, 10, -4 }, { -31605, 10, -4 }, { -28938, 10, -4 }, { -45322, 10, -4 }, { -42653, 10, -4 }, { -50845, 10, -4 }, { -2611, 10, -3 }, { 37762, 10, -4 }, { 33656, 10, -4 }, { 137, 10, -2 }, { 961, 10, -3 }, { 60825, 10, -4 }, { 70802, 10, -4 }, { 57836, 10, -4 }, { 66882, 10, -4 }, { 50661, 10, -4 }, { 57228, 10, -4 }, { -22647, 10, -4 }, { -51994, 10, -4 }, { -46956, 10, -4 }, { -61529, 10, -4 }, { -29437, 10, -4 } }, y { { -26689, 10, -4 }, { -22081, 10, -4 }, { -786, 10, -4 }, { 5198, 10, -4 }, { 478, 10, -3 }, { 724, 10, -4 }, { 13447, 10, -4 }, { -10507, 10, -4 }, { 3702, 10, -4 }, { 1494, 10, -3 }, { -9014, 10, -4 }, { 9624, 10, -4 }, { -12828, 10, -4 }, { 6267, 10, -4 }, { -4838, 10, -4 }, { 19075, 10, -4 }, { -3135, 10, -4 }, { 20778, 10, -4 }, { 9674, 10, -4 }, { -1833, 10, -3 }, { 22387, 10, -4 }, { -20544, 10, -4 }, { 24885, 10, -4 }, { -17815, 10, -4 }, { 17779, 10, -4 }, { 5761, 10, -4 }, { 13663, 10, -4 }, { -11193, 10, -4 }, { -16028, 10, -4 }, { -20969, 10, -4 }, { 27797, 10, -4 }, { -11588, 10, -4 }, { 30749, 10, -4 }, { 11002, 10, -4 }, { -35746, 10, -4 } }, z { { 7195, 10, -4 }, { -7131, 10, -4 }, { -1547, 10, -4 }, { 6045, 10, -4 }, { -5, 10, -1 }, { 365, 10, -4 }, { 24, 10, -3 }, { 2378, 10, -4 }, { 4136, 10, -4 }, { 2132, 10, -4 }, { 4269, 10, -4 }, { 2668, 10, -4 }, { -7622, 10, -4 }, { -3093, 10, -4 }, { -1062, 10, -4 }, { -3245, 10, -4 }, { 82, 10, -3 }, { -1361, 10, -4 }, { 67, 10, -3 }, { -856, 10, -4 }, { -142, 10, -3 }, { 266, 10, -3 }, { 2004, 10, -4 }, { 589, 10, -3 }, { -4637, 10, -4 }, { 3612, 10, -4 }, { 12476, 10, -4 }, { -11421, 10, -4 }, { -16165, 10, -4 }, { -315, 10, -4 }, { -483, 10, -3 }, { 2294, 10, -4 }, { -1487, 10, -4 }, { 2104, 10, -4 }, { 7281, 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 "0000283F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 743464, 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 { 30503, 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 { "10616163 171 18410011065527103659", "11405975 8 18411697712058355304", "12107183 9 17615965508828876568", "12166972 35 13182723867111875891", "12236239 1 17822010899934809900", "12596602 18 11959719435822324286", "12616971 3 16950002552078198348", "12788726 201 17701818786998283601", "13167823 11 18335700568111085810", "13675066 3 18131345341315150008", "14341114 176 18410860953618472532", "14617045 38 18408891711065881283", "15042514 8 18265055907161746667", "15196674 1 18411699915518924606", "15242433 33 18410009905864393034", "15788980 27 18334298660683938088", "17844677 252 18411426111459663432", "18222031 100 12823293503502592738", "19489759 90 10447930568165266820", "200 152 17989486324807421424", "20645477 56 18408881820009380105", "20645477 70 17203332152858098022", "20681677 155 18408601444164184145", "21065198 57 18341048605216068448", "21267235 1 18408892849527224043", "221490 88 18266181810793448296", "23175994 123 17275388711360696313", "23402539 116 16805599270359936452", "23402655 69 18408322181559867224", "23557571 272 18341898459048439140", "23559900 14 18341886428644609072", "300161 21 18335412452798528352", "3004659 81 18336549309990070862", "3545911 37 18410855447264690281", "4073 2 18187931724687588778", "4214541 1 18410573985299436529", "4921388 177 17095812117310512067", "5104073 3 18410852196285502544", "542803 24 17022906739735905428", "559249 180 18338794516258693418", "58051976 100 18408039623855668285", "59755656 215 18340210674703821294", "59755656 520 16588027896169598913", "633830 44 17604148228905789160", "77779 3 18410011061121002804", "9709674 26 18413672409314630791" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38491, 10, -2 }, { 1313, 10, -2 }, { 222, 10, -2 }, { 73, 10, -2 }, { 1028, 10, -2 }, { 75, 10, -2 }, { 1, 10, -2 }, { -133, 10, -2 }, { 8, 10, -1 }, { -198, 10, -2 }, { 1, 10, -2 }, { 1, 10, -1 }, { 1, 10, -1 }, { 64, 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 { 824207, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2142, 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, 5, 11, 10, 8, 7, 12, 3, 2, 9, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.65", "10 -0.15", "11 -0.15", "12 0.37", "13 0.37", "14 0.18", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.63", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 -0.84", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.5", "4 -0.18", "5 -0.18", "6 0.1", "7 -0.15", "8 -0.15", "9 0.18" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "3 1 2 20 anion", "6 14 15 16 17 18 19 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 20, 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 } } }