PC-Compounds ::= { { id { id cid 4115 }, 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 }, element { cl, cl, cl, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 20, 20, 20, 21, 21, 21 }, aid2 { 9, 9, 9, 18, 20, 19, 21, 7, 8, 9, 22, 10, 12, 11, 13, 14, 23, 15, 24, 16, 25, 17, 26, 18, 27, 19, 28, 18, 29, 19, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { -13578, 10, -4 }, { -2026, 10, -4 }, { 15157, 10, -4 }, { -47301, 10, -4 }, { 46649, 10, -4 }, { -28, 10, -4 }, { -1252, 10, -3 }, { 12796, 10, -4 }, { 104, 10, -4 }, { -20806, 10, -4 }, { 17268, 10, -4 }, { -15922, 10, -4 }, { 18891, 10, -4 }, { -32496, 10, -4 }, { 28806, 10, -4 }, { -27611, 10, -4 }, { 30429, 10, -4 }, { -35898, 10, -4 }, { 35387, 10, -4 }, { -50182, 10, -4 }, { 52881, 10, -4 }, { 286, 10, -4 }, { -18328, 10, -4 }, { 12189, 10, -4 }, { -9496, 10, -4 }, { 15408, 10, -4 }, { -38911, 10, -4 }, { 32617, 10, -4 }, { -29592, 10, -4 }, { 3501, 10, -3 }, { -51732, 10, -4 }, { -42552, 10, -4 }, { -59616, 10, -4 }, { 56456, 10, -4 }, { 61687, 10, -4 }, { 46333, 10, -4 } }, y { { -35923, 10, -4 }, { -23916, 10, -4 }, { -35009, 10, -4 }, { 18651, 10, -4 }, { 19696, 10, -4 }, { -11768, 10, -4 }, { -3724, 10, -4 }, { -3128, 10, -4 }, { -25534, 10, -4 }, { -191, 10, -3 }, { 3062, 10, -4 }, { 1976, 10, -4 }, { -2191, 10, -4 }, { 5607, 10, -4 }, { 10845, 10, -4 }, { 9494, 10, -4 }, { 5591, 10, -4 }, { 11309, 10, -4 }, { 12109, 10, -4 }, { 24198, 10, -4 }, { 20563, 10, -4 }, { -15218, 10, -4 }, { -6269, 10, -4 }, { 2147, 10, -4 }, { 1299, 10, -4 }, { -6681, 10, -4 }, { 6988, 10, -4 }, { 15904, 10, -4 }, { 13748, 10, -4 }, { 6208, 10, -4 }, { 16379, 10, -4 }, { 31436, 10, -4 }, { 29685, 10, -4 }, { 10786, 10, -4 }, { 26974, 10, -4 }, { 25377, 10, -4 } }, z { { 3191, 10, -4 }, { -20387, 10, -4 }, { 401, 10, -4 }, { 409, 10, -4 }, { 143, 10, -3 }, { 5224, 10, -4 }, { 3952, 10, -4 }, { 4183, 10, -4 }, { -2657, 10, -4 }, { 15024, 10, -4 }, { 15514, 10, -4 }, { -8315, 10, -4 }, { -8012, 10, -4 }, { 1383, 10, -3 }, { 14571, 10, -4 }, { -951, 10, -3 }, { -8954, 10, -4 }, { 1562, 10, -4 }, { 2337, 10, -4 }, { -12417, 10, -4 }, { -11376, 10, -4 }, { 15707, 10, -4 }, { 24666, 10, -4 }, { 25057, 10, -4 }, { -17015, 10, -4 }, { -1714, 10, -3 }, { 2249, 10, -3 }, { 23401, 10, -4 }, { -19289, 10, -4 }, { -18768, 10, -4 }, { -19928, 10, -4 }, { -15475, 10, -4 }, { -11522, 10, -4 }, { -14781, 10, -4 }, { -10258, 10, -4 }, { -18718, 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 "0000101300000001" }, { 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 { 861769, 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 { 20298, 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 { "10165383 225 18269295571535372481", "10498660 4 18341891896317422161", "105312 117 18411423946658665300", "12173636 292 18194115450658807814", "12363563 72 9367347041577765448", "12633257 1 14996286950195132620", "12730499 353 18339651036322854089", "12788726 201 18049145958996528211", "12892183 10 15213290885790090721", "13134695 92 17832700171433738046", "13294875 104 17988063531529579946", "13544653 18 9295288313884463498", "13583140 156 16733536242866684037", "13681431 1 17623577440707830271", "14142880 1 18190732218772424671", "14341114 328 16008760133794211596", "15163728 17 18338245868567726749", "15342168 16 18335415738701906021", "167882 2 18338518530503641470", "17134986 127 18411980247875962038", "17980427 23 17240488039579399423", "1813 80 17268071242419314398", "18186145 218 17989495120984820216", "18785283 64 18190459368137893666", "20600515 1 16298398924665022413", "21524375 3 18272928306319198666", "21756936 100 17314518222081940516", "2255824 54 18054504699829561551", "22907989 373 17840869895051796788", "23419403 2 17338773353231337743", "23557571 272 18055085504104106452", "23559900 14 17315370128517898743", "238 59 18129946659287304151", "25 1 17846230946498224466", "283562 15 18050843617840081882", "3057174 1 18273216369786467094", "350125 39 18411707598825728818", "3729539 64 18051160033114081702", "474 4 18339636729417571281", "495365 180 18192704554086538683", "53917941 68 18129089186346597816", "59755656 520 17988098771287798363", "6327066 14 18333728043760901869", "633830 44 17701841919976761553", "6442390 28 18340217370389296851", "7471813 234 17555438540729068555", "7808743 9 18262519320324032428", "7970288 3 9511461130121791069", "81228 2 17766553929900720810", "84936 182 18128533760896395681", "9999458 23 17896316909331588730" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42604, 10, -2 }, { 868, 10, -2 }, { 364, 10, -2 }, { 158, 10, -2 }, { 6, 10, -1 }, { 37, 10, -1 }, { 9, 10, -2 }, { -1128, 10, -2 }, { 172, 10, -2 }, { -19, 10, -2 }, { 85, 10, -2 }, { -12, 10, -2 }, { -5, 10, -2 }, { 45, 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 { 873599, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2456, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, 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 { "29", "1 -0.29", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.29", "20 0.28", "21 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.29", "30 0.15", "4 -0.36", "5 -0.36", "6 0.29", "7 -0.14", "8 -0.14", "9 0.87" } }, { 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 { 5, 10, 0 } }, { 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 { "4", "1 4 acceptor", "1 5 acceptor", "6 7 10 12 14 16 18 rings", "6 8 11 13 15 17 19 rings" } } }, count { heavy-atom 21, 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 } } }