PC-Compounds ::= { { id { id cid 19254 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 18, 18, 18 }, aid2 { 16, 17, 19, 16, 19, 36, 17, 19, 37, 8, 9, 11, 20, 8, 10, 13, 21, 22, 23, 10, 24, 25, 26, 27, 12, 28, 29, 13, 14, 30, 15, 16, 17, 18, 31, 32, 33, 34, 35 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 8, top 9, bottom 11, below 20, parity any, type tetrahedral }, tetrahedral { center 7, above 8, top 10, bottom 13, below 21, parity any, type tetrahedral } }, 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 }, conformers { { x { { 6607, 10, -4 }, { 11537, 10, -4 }, { 36824, 10, -4 }, { 21556, 10, -4 }, { 23981, 10, -4 }, { -25156, 10, -4 }, { -31606, 10, -4 }, { -32012, 10, -4 }, { -3218, 10, -3 }, { -37123, 10, -4 }, { -10053, 10, -4 }, { -7224, 10, -4 }, { -17306, 10, -4 }, { 7124, 10, -4 }, { 8324, 10, -4 }, { 11604, 10, -4 }, { 14281, 10, -4 }, { 22783, 10, -4 }, { 28038, 10, -4 }, { -26556, 10, -4 }, { -37655, 10, -4 }, { -42353, 10, -4 }, { -26794, 10, -4 }, { -25558, 10, -4 }, { -40784, 10, -4 }, { -48088, 10, -4 }, { -33882, 10, -4 }, { -5398, 10, -4 }, { -5675, 10, -4 }, { -16032, 10, -4 }, { 2887, 10, -4 }, { 4402, 10, -4 }, { 27486, 10, -4 }, { 28801, 10, -4 }, { 23363, 10, -4 }, { 24495, 10, -4 }, { 2871, 10, -3 } }, y { { 843, 10, -4 }, { 10407, 10, -4 }, { -21673, 10, -4 }, { -10224, 10, -4 }, { -5542, 10, -4 }, { -14767, 10, -4 }, { 776, 10, -3 }, { -4004, 10, -4 }, { -13237, 10, -4 }, { 133, 10, -3 }, { -11523, 10, -4 }, { 3153, 10, -4 }, { 12074, 10, -4 }, { 7024, 10, -4 }, { 21997, 10, -4 }, { -858, 10, -4 }, { 4321, 10, -4 }, { 25993, 10, -4 }, { -13071, 10, -4 }, { -24828, 10, -4 }, { 16193, 10, -4 }, { -6824, 10, -4 }, { -1978, 10, -4 }, { -15583, 10, -4 }, { -20004, 10, -4 }, { 1463, 10, -4 }, { 6402, 10, -4 }, { -14426, 10, -4 }, { -17838, 10, -4 }, { 22633, 10, -4 }, { 24686, 10, -4 }, { 28214, 10, -4 }, { 20621, 10, -4 }, { 24387, 10, -4 }, { 36676, 10, -4 }, { -15612, 10, -4 }, { -747, 10, -3 } }, z { { 24242, 10, -4 }, { -2259, 10, -3 }, { -1827, 10, -4 }, { 10928, 10, -4 }, { -11911, 10, -4 }, { -4823, 10, -4 }, { -3445, 10, -4 }, { -13257, 10, -4 }, { 8828, 10, -4 }, { 9341, 10, -4 }, { -3886, 10, -4 }, { -1339, 10, -4 }, { -1098, 10, -4 }, { 909, 10, -4 }, { 4052, 10, -4 }, { 13101, 10, -4 }, { -12226, 10, -4 }, { 5998, 10, -4 }, { -996, 10, -4 }, { -8901, 10, -4 }, { -6897, 10, -4 }, { -15581, 10, -4 }, { -22674, 10, -4 }, { 17227, 10, -4 }, { 9443, 10, -4 }, { 9199, 10, -4 }, { 18494, 10, -4 }, { -13386, 10, -4 }, { 3917, 10, -4 }, { 928, 10, -4 }, { 13206, 10, -4 }, { -4108, 10, -4 }, { 14291, 10, -4 }, { -2999, 10, -4 }, { 836, 10, -3 }, { 19029, 10, -4 }, { -20698, 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 "00004B3600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 459679, 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 { 40638, 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 { "10863032 1 18271242836766813284", "11471102 22 15697708217065701158", "11578080 2 17533470401807677108", "12423570 1 14785234696953359592", "12592029 89 18198904906488461168", "13140716 1 18342744022482007969", "13296908 3 18114176475800289641", "14223421 5 18193833975681934697", "16752209 62 18116978997980426293", "16945 1 18337377241501669347", "17804303 29 18338239267244801039", "1813 80 17916884408595695846", "18186145 218 16950289489820954950", "18981168 100 17095791218147011167", "19422 9 18042140850525452907", "20600515 1 17703800167376223046", "20645477 70 18338501041449241775", "21069387 34 17773853394787786159", "21452121 71 18340497677334836844", "21501502 16 17917709166712219637", "23175994 123 18270405966547102599", "232386 152 18340491079637342350", "23419403 2 13852834384060488016", "23557571 272 17750217266471947421", "23559900 14 18271793627535794940", "2748010 2 18262223517383453493", "296302 2 16702297953537815114", "3060560 45 15791731948665979611", "3286 77 16844992594524194247", "7364860 26 18341326803190722040", "74978 22 18341327872880113463", "81228 2 17413331078039104984" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36344, 10, -2 }, { 577, 10, -2 }, { 21, 10, -1 }, { 158, 10, -2 }, { 244, 10, -2 }, { 48, 10, -2 }, { -5, 10, -2 }, { -188, 10, -2 }, { -8, 10, -2 }, { -168, 10, -2 }, { -13, 10, -2 }, { -32, 10, -2 }, { 7, 10, -2 }, { 11, 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 { 789992, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1979, 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, 9, 6, 5, 8, 3, 4, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.57", "11 0.14", "12 -0.28", "13 -0.29", "14 0.26", "16 0.57", "17 0.57", "19 0.69", "2 -0.57", "3 -0.57", "30 0.15", "36 0.37", "37 0.37", "4 -0.49", "5 -0.49", "7 0.14" } }, { 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 { 34, 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 { "8", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 4 5 14 16 17 19 rings", "8 6 7 8 9 10 11 12 13 rings" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }