PC-Compounds ::= { { id { id cid 2441 }, 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 }, element { br, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 10, 11, 12, 12, 14, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 14, 13, 7, 13, 20, 8, 10, 11, 18, 7, 8, 9, 12, 11, 14, 21, 13, 22, 23, 16, 15, 24, 15, 25, 17, 26, 19, 27, 19, 28, 29 }, order { single, double, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, double, double, single, 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 }, conformers { { x { { -7568, 10, -4 }, { -244, 10, -2 }, { -24198, 10, -4 }, { 858, 10, -4 }, { 19124, 10, -4 }, { -7064, 10, -4 }, { -19442, 10, -4 }, { 3276, 10, -4 }, { -3698, 10, -4 }, { -12704, 10, -4 }, { 17456, 10, -4 }, { -27746, 10, -4 }, { -20674, 10, -4 }, { -12283, 10, -4 }, { -24219, 10, -4 }, { 27682, 10, -4 }, { 40712, 10, -4 }, { 31927, 10, -4 }, { 42961, 10, -4 }, { -31476, 10, -4 }, { 5699, 10, -4 }, { -12628, 10, -4 }, { -17361, 10, -4 }, { -37236, 10, -4 }, { -30961, 10, -4 }, { 25927, 10, -4 }, { 491, 10, -2 }, { 3314, 10, -3 }, { 53033, 10, -4 } }, y { { -44569, 10, -4 }, { 34938, 10, -4 }, { 12084, 10, -4 }, { 19496, 10, -4 }, { -5016, 10, -4 }, { -323, 10, -3 }, { -739, 10, -4 }, { 7435, 10, -4 }, { -16349, 10, -4 }, { 23181, 10, -4 }, { 4233, 10, -4 }, { -11564, 10, -4 }, { 24062, 10, -4 }, { -26952, 10, -4 }, { -24584, 10, -4 }, { 10623, 10, -4 }, { 7246, 10, -4 }, { -804, 10, -3 }, { -2254, 10, -4 }, { 12475, 10, -4 }, { -18363, 10, -4 }, { 3306, 10, -3 }, { 16324, 10, -4 }, { -9918, 10, -4 }, { -32741, 10, -4 }, { 17965, 10, -4 }, { 11991, 10, -4 }, { -1551, 10, -3 }, { -5046, 10, -4 } }, z { { 821, 10, -3 }, { -5796, 10, -4 }, { -7199, 10, -4 }, { 7942, 10, -4 }, { -8898, 10, -4 }, { 2402, 10, -4 }, { -3754, 10, -4 }, { 4073, 10, -4 }, { 6128, 10, -4 }, { 11373, 10, -4 }, { 743, 10, -4 }, { -7028, 10, -4 }, { -1369, 10, -4 }, { 3248, 10, -4 }, { -3484, 10, -4 }, { 7433, 10, -4 }, { 3946, 10, -4 }, { -12017, 10, -4 }, { -5955, 10, -4 }, { -14291, 10, -4 }, { 11231, 10, -4 }, { 16108, 10, -4 }, { 18545, 10, -4 }, { -12089, 10, -4 }, { -5963, 10, -4 }, { 15217, 10, -4 }, { 895, 10, -3 }, { -19793, 10, -4 }, { -883, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000098900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 727885, 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 { 40607, 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 { "11578080 2 15729740516760906684", "11582403 64 16475923842649835008", "116883 192 18340769367795902357", "12173636 292 18336261237025644173", "12500047 106 18337955580686948188", "12532896 13 18267589013466976313", "12553582 1 17978242869347374310", "12592029 89 17977110054701116313", "12730499 353 17833276324850200873", "12788726 201 18411130368131740035", "13140716 1 18051415363811938706", "13294875 104 17837193892989145048", "14022347 108 18190459544315832123", "14115302 16 18043248139838102303", "14790565 3 18410580578697208857", "15415430 2 18411417353604342691", "16752209 62 18336814329997316451", "167882 2 17470163661447338029", "16945 1 18335419109818313699", "17134986 127 17976255738166227117", "17357779 13 18200016490767847485", "18785283 64 17040366709565863625", "19049666 15 18272091574129018606", "19591789 44 18268155249529295651", "20510252 161 18412825797945003569", "20645476 183 18187933815629792780", "20645477 70 16463879087973553039", "21285901 2 18201723993782068903", "21452121 199 17613996713174124118", "21665056 4 18336834078367894906", "23402539 116 18340192094089515399", "23419403 2 17202465861911955969", "23557571 272 18269843171702951868", "23559900 14 18129380394299514950", "2748010 2 17693081277324464177", "3084891 72 18337662105303093683", "314173 41 17831581250859346450", "46194498 28 16683957249742846031", "7364860 26 17401483745654932441", "81228 2 18340217387204695113", "8809292 202 18342178886131724398", "9709674 26 18272373083676373454" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37614, 10, -2 }, { 577, 10, -2 }, { 438, 10, -2 }, { 104, 10, -2 }, { 68, 10, -1 }, { 73, 10, -2 }, { 0, 10, 0 }, { 16, 10, -1 }, { 12, 10, -1 }, { -485, 10, -2 }, { -86, 10, -2 }, { 17, 10, -2 }, { 5, 10, -2 }, { 97, 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 { 813883, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2088, 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 "2010.05.05" }, value ivec { 1, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.11", "10 0.31", "11 0.4", "12 -0.15", "13 0.57", "14 0.11", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.16", "19 -0.15", "2 -0.57", "20 0.37", "21 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "4 -0.7", "5 -0.62", "6 0.09", "7 0.12", "8 0.28", "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 { 14, 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 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 5 11 16 17 18 19 rings", "6 6 7 9 12 14 15 rings", "7 3 4 6 7 8 10 13 rings" } } }, count { heavy-atom 19, 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 } } }