PC-Compounds ::= { { id { id cid 70232653 }, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { o, n, n, n, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 13, 8, 13, 42, 12, 14, 43, 23, 26, 6, 7, 11, 28, 9, 29, 30, 10, 31, 32, 9, 10, 33, 34, 35, 36, 37, 12, 38, 39, 40, 41, 15, 16, 44, 45, 17, 18, 19, 46, 47, 20, 48, 21, 49, 50, 51, 52, 22, 53, 22, 54, 23, 24, 25, 55, 27, 56, 27, 57, 58 }, order { double, single, single, single, single, single, single, single, 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, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 9273, 10, -4 }, { -3052, 10, -4 }, { -63291, 10, -4 }, { 64656, 10, -4 }, { -3864, 10, -3 }, { -30989, 10, -4 }, { -29434, 10, -4 }, { -15109, 10, -4 }, { -24164, 10, -4 }, { -22487, 10, -4 }, { -45015, 10, -4 }, { -57285, 10, -4 }, { 826, 10, -3 }, { -75101, 10, -4 }, { 19738, 10, -4 }, { -81328, 10, -4 }, { 21266, 10, -4 }, { 28984, 10, -4 }, { -93574, 10, -4 }, { 32041, 10, -4 }, { 39761, 10, -4 }, { 41288, 10, -4 }, { 52467, 10, -4 }, { 50437, 10, -4 }, { 6164, 10, -3 }, { 75308, 10, -4 }, { 74349, 10, -4 }, { -46579, 10, -4 }, { -37736, 10, -4 }, { -2345, 10, -3 }, { -21915, 10, -4 }, { -35241, 10, -4 }, { -12063, 10, -4 }, { -31914, 10, -4 }, { -18479, 10, -4 }, { -15553, 10, -4 }, { -30065, 10, -4 }, { -48122, 10, -4 }, { -3769, 10, -3 }, { -54529, 10, -4 }, { -64563, 10, -4 }, { -3496, 10, -4 }, { -56485, 10, -4 }, { -72434, 10, -4 }, { -82509, 10, -4 }, { -74016, 10, -4 }, { -84225, 10, -4 }, { 1448, 10, -3 }, { 27937, 10, -4 }, { -101254, 10, -4 }, { -90961, 10, -4 }, { -97894, 10, -4 }, { 33121, 10, -4 }, { 46842, 10, -4 }, { 40504, 10, -4 }, { 60471, 10, -4 }, { 84991, 10, -4 }, { 83222, 10, -4 } }, y { { -33832, 10, -4 }, { -20834, 10, -4 }, { 17669, 10, -4 }, { 6064, 10, -4 }, { -11066, 10, -4 }, { -10945, 10, -4 }, { -15099, 10, -4 }, { -28787, 10, -4 }, { -24357, 10, -4 }, { -28464, 10, -4 }, { 2557, 10, -4 }, { 4696, 10, -4 }, { -24105, 10, -4 }, { 19857, 10, -4 }, { -14768, 10, -4 }, { 3343, 10, -3 }, { -7219, 10, -4 }, { -13551, 10, -4 }, { 36057, 10, -4 }, { 1547, 10, -4 }, { -4784, 10, -4 }, { 2766, 10, -4 }, { 11857, 10, -4 }, { 25431, 10, -4 }, { 33583, 10, -4 }, { 14304, 10, -4 }, { 27991, 10, -4 }, { -18638, 10, -4 }, { -8827, 10, -4 }, { -2971, 10, -4 }, { -7292, 10, -4 }, { -15902, 10, -4 }, { -39155, 10, -4 }, { -31974, 10, -4 }, { -23709, 10, -4 }, { -30644, 10, -4 }, { -36404, 10, -4 }, { 3138, 10, -4 }, { 10582, 10, -4 }, { 4246, 10, -4 }, { -3278, 10, -4 }, { -12036, 10, -4 }, { 25074, 10, -4 }, { 19483, 10, -4 }, { 11992, 10, -4 }, { 4143, 10, -3 }, { 33867, 10, -4 }, { -8103, 10, -4 }, { -19306, 10, -4 }, { 28435, 10, -4 }, { 36046, 10, -4 }, { 45816, 10, -4 }, { 7252, 10, -4 }, { -3936, 10, -4 }, { 2977, 10, -3 }, { 44275, 10, -4 }, { 9454, 10, -4 }, { 34154, 10, -4 } }, z { { 12341, 10, -4 }, { -2381, 10, -4 }, { -3171, 10, -4 }, { 541, 10, -4 }, { -6417, 10, -4 }, { 6875, 10, -4 }, { -18004, 10, -4 }, { -1937, 10, -4 }, { 9583, 10, -4 }, { -15352, 10, -4 }, { -9089, 10, -4 }, { -304, 10, -4 }, { 4911, 10, -4 }, { 5061, 10, -4 }, { 357, 10, -3 }, { 1892, 10, -4 }, { -8059, 10, -4 }, { 13942, 10, -4 }, { 10521, 10, -4 }, { -9316, 10, -4 }, { 12684, 10, -4 }, { 1056, 10, -4 }, { -249, 10, -4 }, { -2156, 10, -4 }, { -3329, 10, -4 }, { -642, 10, -4 }, { -257, 10, -3 }, { -5773, 10, -4 }, { 15235, 10, -4 }, { 6813, 10, -4 }, { -197, 10, -2 }, { -27274, 10, -4 }, { -32, 10, -4 }, { 11131, 10, -4 }, { 18938, 10, -4 }, { -23565, 10, -4 }, { -15415, 10, -4 }, { -19606, 10, -4 }, { -7537, 10, -4 }, { 10283, 10, -4 }, { -2236, 10, -4 }, { -7406, 10, -4 }, { -1495, 10, -4 }, { 15695, 10, -4 }, { 318, 10, -3 }, { 3579, 10, -4 }, { -8678, 10, -4 }, { -16492, 10, -4 }, { 23102, 10, -4 }, { 8858, 10, -4 }, { 21152, 10, -4 }, { 8097, 10, -4 }, { -18512, 10, -4 }, { 20894, 10, -4 }, { -2694, 10, -4 }, { -4821, 10, -4 }, { 22, 10, -4 }, { -3455, 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 "042FAA4D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 507947, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45671, 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 { "10280341 67 18200860859800893912", "10533779 1 18339630192525904273", "10693767 8 9654992456881047261", "10939801 23 18410294679767195733", "11273773 42 18412818106497340407", "11973864 47 18272644676413332529", "1200032 147 18260548904959747338", "12013929 29 18264773341089906732", "12633257 1 15213303070522697166", "12895837 130 18341332305265134415", "1361 87 13542170745514042549", "13944108 23 18270680836064799577", "14150022 121 18042129928862047867", "14251764 75 18409728444052237051", "14294032 229 18202001079925259959", "14359421 15 11959731534819745573", "14394314 77 18408323285557211197", "14617042 71 18269841926928197817", "14765038 42 18334010622585912028", "15152005 77 11241968196787189369", "15183329 4 18269556212649181078", "15188451 53 11314308352211638383", "15338160 23 18261395611298936315", "15439362 3 18341615893556782574", "15519825 34 15647345203452302505", "155225 6 18411700950949168177", "15803439 3 16487253283592577559", "15840311 113 18265337206102515565", "16067689 134 18116727394354600084", "16126227 98 18411700994030365685", "16992752 21 17988348370488992287", "16993427 108 11169921593691110685", "17780758 139 11242508043425495286", "17899979 129 18271811168340890559", "19304671 126 18130795520718251748", "19309040 13 18272084981491831375", "19438510 23 18187083957782218907", "2026 5 8862649193840229721", "20691028 202 18337106881795247888", "21298829 104 18410294701262787061", "21307412 95 12679166225437164485", "21585482 111 18262516988420788653", "21774942 28 18341606084241153584", "23522609 53 17169842313451686812", "23569914 152 17914639193578571966", "270888 7 18411418402024606431", "2838139 119 18196650920578165260", "3918712 181 18340768140116530321", "393628 194 18335702805684338781", "4366758 26 18411143532719354725", "474113 269 8069737470116775273", "4760202 70 9799399071436246666", "5104073 3 17458893955558524810", "5718773 13 9295287240290494785", "57634706 229 18114187496591900266", "57724786 102 18335691711483028138", "6327066 14 18342176657333900319", "636775 72 17977098291419435432" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53483, 10, -2 }, { 2507, 10, -2 }, { 481, 10, -2 }, { 124, 10, -2 }, { 2324, 10, -2 }, { 181, 10, -2 }, { 9, 10, -2 }, { 417, 10, -1 }, { -233, 10, -2 }, { 47, 10, -1 }, { -5, 10, -1 }, { 59, 10, -2 }, { -71, 10, -2 }, { -318, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 111443, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3012, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 32, 21, 34, 14, 26, 31, 35, 12, 13, 5, 16, 20, 24, 29, 28, 7, 11, 22, 23, 25, 37, 10, 18, 15, 30, 27, 9, 33, 8, 6, 17, 2, 3, 36, 19, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "28", "1 -0.57", "12 0.27", "13 0.54", "14 0.27", "15 0.09", "17 -0.15", "18 -0.15", "2 -0.73", "20 -0.15", "21 -0.15", "23 0.31", "24 -0.15", "25 -0.15", "26 0.16", "27 -0.15", "3 -0.9", "4 -0.62", "42 0.37", "43 0.36", "48 0.15", "49 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "8 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 102, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 acceptor", "1 19 hydrophobe", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 15 17 18 20 21 22 rings", "6 4 23 24 25 26 27 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 27, 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 2 } } }