PC-Compounds ::= { { id { id cid 68736996 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 9, 9, 10, 27, 11, 24, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 26, 16, 17, 28, 18, 29, 19, 30, 20, 31, 23, 32, 21, 33, 21, 34, 22, 35, 22, 36, 37, 38, 25, 39, 25, 40, 41 }, order { double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 21997, 10, -4 }, { -956, 10, -4 }, { -3184, 10, -3 }, { -586, 10, -4 }, { 11302, 10, -4 }, { -13206, 10, -4 }, { -58, 10, -3 }, { 24088, 10, -4 }, { 11404, 10, -4 }, { -12822, 10, -4 }, { -26428, 10, -4 }, { -616, 10, -4 }, { -538, 10, -4 }, { 30153, 10, -4 }, { 30225, 10, -4 }, { -32661, 10, -4 }, { -61, 10, -3 }, { -531, 10, -4 }, { 42357, 10, -4 }, { 42428, 10, -4 }, { -567, 10, -4 }, { 48495, 10, -4 }, { -45259, 10, -4 }, { -44095, 10, -4 }, { -51155, 10, -4 }, { -21672, 10, -4 }, { -1358, 10, -4 }, { -672, 10, -4 }, { -528, 10, -4 }, { 25507, 10, -4 }, { 25636, 10, -4 }, { -28, 10, -1 }, { -642, 10, -4 }, { -501, 10, -4 }, { 4708, 10, -3 }, { 47208, 10, -4 }, { -563, 10, -4 }, { 57996, 10, -4 }, { -50471, 10, -4 }, { -48251, 10, -4 }, { -60965, 10, -4 } }, y { { -33027, 10, -4 }, { -32912, 10, -4 }, { -4078, 10, -4 }, { -5019, 10, -4 }, { -11693, 10, -4 }, { -12713, 10, -4 }, { 9526, 10, -4 }, { -4615, 10, -4 }, { -2678, 10, -3 }, { -26129, 10, -4 }, { -6556, 10, -4 }, { 16484, 10, -4 }, { 16515, 10, -4 }, { -1247, 10, -4 }, { -1229, 10, -4 }, { -3615, 10, -4 }, { 30433, 10, -4 }, { 30464, 10, -4 }, { 551, 10, -3 }, { 5527, 10, -4 }, { 37423, 10, -4 }, { 8896, 10, -4 }, { 2251, 10, -4 }, { 1629, 10, -4 }, { 4957, 10, -4 }, { -32395, 10, -4 }, { -43063, 10, -4 }, { 11191, 10, -4 }, { 11245, 10, -4 }, { -3832, 10, -4 }, { -38, 10, -2 }, { -5741, 10, -4 }, { 35851, 10, -4 }, { 35906, 10, -4 }, { 8132, 10, -4 }, { 8163, 10, -4 }, { 48283, 10, -4 }, { 14157, 10, -4 }, { 4714, 10, -4 }, { 3535, 10, -4 }, { 9527, 10, -4 } }, z { { -1, 10, -3 }, { -114, 10, -4 }, { 11977, 10, -4 }, { -72, 10, -4 }, { -42, 10, -4 }, { -126, 10, -4 }, { -55, 10, -4 }, { 1, 10, -4 }, { -59, 10, -4 }, { -148, 10, -4 }, { -16, 10, -3 }, { 12033, 10, -4 }, { -12126, 10, -4 }, { 12101, 10, -4 }, { -12057, 10, -4 }, { -12182, 10, -4 }, { 12051, 10, -4 }, { -1211, 10, -3 }, { 12144, 10, -4 }, { -12016, 10, -4 }, { -21, 10, -4 }, { 85, 10, -4 }, { -11713, 10, -4 }, { 12035, 10, -4 }, { 586, 10, -4 }, { -182, 10, -4 }, { -126, 10, -4 }, { 21532, 10, -4 }, { -21639, 10, -4 }, { 21587, 10, -4 }, { -21574, 10, -4 }, { -2175, 10, -3 }, { 21463, 10, -4 }, { -21508, 10, -4 }, { 21566, 10, -4 }, { -21405, 10, -4 }, { -7, 10, -4 }, { 116, 10, -4 }, { -20915, 10, -4 }, { 21874, 10, -4 }, { 1191, 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 "0418D7E400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 880536, 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 { 35523, 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 { "10006869 2 18056195770034806929", "10162869 55 18413113875763470121", "104564 63 18196660596786470869", "10498660 4 18339367460912125494", "1100329 8 18266745864363742352", "11112241 14 16986013876996759456", "11578080 2 17125883571667778747", "11646440 116 18272100426088128193", "12035758 1 18337662139435712937", "12553582 1 18410576192822845445", "12788726 201 18411423882334817452", "12969540 114 18411408531662135990", "13132413 78 18343026562505567457", "13140716 1 18194404626485331179", "13583140 156 16226313906591061151", "13911987 19 18335144227690451004", "14170010 4 18413107273729043481", "14223421 5 18122624951064559512", "14713325 29 16017781867244799100", "14787075 74 17917988416648432208", "14790565 3 18338528511533286460", "14955137 171 18265917901869143979", "15081414 286 18339932519599569629", "15324884 4 17628654234735065766", "1601671 61 18409167714264494529", "16945 1 18410856576819749710", "18785283 64 18043828686921485361", "20600515 1 18270974560515072012", "20642791 178 18116163353125218941", "20715895 44 17533758426350791717", "20739085 24 18122651382567729451", "21033648 29 17989202668456758651", "21330990 113 18411696565117730784", "21421861 104 17972031444588530475", "23402539 116 18270958050929454446", "23558518 356 17830452778277025921", "23559900 14 17905595619312220794", "266924 87 18266176123972041788", "3178227 256 18336840792198364091", "34934 24 18413103970023707423", "350125 39 18194969530907594586", "394222 165 16735266883022203606", "469060 322 18335714805659329169", "484985 159 14065105901651114658", "59554788 170 18268998583205769518", "59755656 215 18341054017661118054", "70251023 43 17982452594744312703", "7226269 152 18410291441297829880", "7495541 125 17532100552042221985", "81228 2 18044945558316461489" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49866, 10, -2 }, { 822, 10, -2 }, { 369, 10, -2 }, { 131, 10, -2 }, { 213, 10, -2 }, { 41, 10, -2 }, { 1, 10, -2 }, { 41, 10, -2 }, { 1, 10, -2 }, { -64, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 }, { 57, 10, -2 }, { -1, 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 { 1116906, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2615, 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 { 2, 3, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.57", "10 -0.04", "11 0.34", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.54", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "25 -0.15", "26 0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.03", "40 0.15", "41 0.15", "5 -0.01", "6 -0.03", "7 0.03", "8 0.03", "9 0.62" } }, { 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 { 3, 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 { "7", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 2 4 5 6 9 10 rings", "6 3 11 16 23 24 25 rings", "6 7 12 13 17 18 21 rings", "6 8 14 15 19 20 22 rings" } } }, count { heavy-atom 25, 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 } } }