PC-Compounds ::= { { id { id cid 56460430 }, 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 }, element { cl, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 12, 12, 14, 14, 15, 15, 16, 16, 16, 17, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 19, 17, 24, 18, 25, 8, 11, 16, 10, 11, 11, 13, 13, 36, 37, 12, 26, 27, 10, 13, 14, 15, 19, 20, 17, 28, 18, 29, 30, 31, 32, 18, 21, 22, 33, 23, 34, 23, 35, 38, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 20418, 10, -4 }, { -49952, 10, -4 }, { -35419, 10, -4 }, { 21985, 10, -4 }, { 306, 10, -3 }, { 2321, 10, -4 }, { -17455, 10, -4 }, { 29381, 10, -4 }, { -17295, 10, -4 }, { -9833, 10, -4 }, { 8436, 10, -4 }, { 34281, 10, -4 }, { -10571, 10, -4 }, { -3077, 10, -3 }, { -16222, 10, -4 }, { 28619, 10, -4 }, { -36904, 10, -4 }, { -29619, 10, -4 }, { 30701, 10, -4 }, { 42608, 10, -4 }, { 35449, 10, -4 }, { 47357, 10, -4 }, { 43777, 10, -4 }, { -59755, 10, -4 }, { -34597, 10, -4 }, { 23474, 10, -4 }, { 3822, 10, -3 }, { -36722, 10, -4 }, { -10703, 10, -4 }, { 39015, 10, -4 }, { 23535, 10, -4 }, { 28737, 10, -4 }, { 45699, 10, -4 }, { 32751, 10, -4 }, { 53874, 10, -4 }, { -24218, 10, -4 }, { -12108, 10, -4 }, { 47481, 10, -4 }, { -58408, 10, -4 }, { -59193, 10, -4 }, { -69638, 10, -4 }, { -39723, 10, -4 }, { -24147, 10, -4 }, { -39514, 10, -4 } }, y { { 22849, 10, -4 }, { 3962, 10, -4 }, { 24444, 10, -4 }, { -17384, 10, -4 }, { -354, 10, -3 }, { -26137, 10, -4 }, { -34866, 10, -4 }, { -6604, 10, -4 }, { -12055, 10, -4 }, { -1786, 10, -4 }, { -15618, 10, -4 }, { 3119, 10, -4 }, { -24042, 10, -4 }, { -10107, 10, -4 }, { 1036, 10, -3 }, { -30022, 10, -4 }, { 2132, 10, -4 }, { 12375, 10, -4 }, { 16595, 10, -4 }, { -164, 10, -3 }, { 25314, 10, -4 }, { 7079, 10, -4 }, { 20556, 10, -4 }, { 72, 10, -3 }, { 34296, 10, -4 }, { -213, 10, -3 }, { -10534, 10, -4 }, { -17955, 10, -4 }, { 18502, 10, -4 }, { -29983, 10, -4 }, { -38159, 10, -4 }, { -32334, 10, -4 }, { -12038, 10, -4 }, { 35844, 10, -4 }, { 3384, 10, -4 }, { -32843, 10, -4 }, { -43407, 10, -4 }, { 27344, 10, -4 }, { 6878, 10, -4 }, { -9894, 10, -4 }, { 2772, 10, -4 }, { 43308, 10, -4 }, { 36796, 10, -4 }, { 30771, 10, -4 } }, z { { -16515, 10, -4 }, { 6791, 10, -4 }, { -509, 10, -3 }, { -7945, 10, -4 }, { -704, 10, -3 }, { 13, 10, -2 }, { 1059, 10, -3 }, { -14184, 10, -4 }, { 2357, 10, -4 }, { -3653, 10, -4 }, { -438, 10, -3 }, { -3814, 10, -4 }, { 4565, 10, -4 }, { 5857, 10, -4 }, { -6022, 10, -4 }, { -5475, 10, -4 }, { 3375, 10, -4 }, { -2571, 10, -4 }, { -4143, 10, -4 }, { 6313, 10, -4 }, { 5655, 10, -4 }, { 16112, 10, -4 }, { 15784, 10, -4 }, { -3056, 10, -4 }, { 5189, 10, -4 }, { -22231, 10, -4 }, { -19401, 10, -4 }, { 10445, 10, -4 }, { -10684, 10, -4 }, { -8924, 10, -4 }, { -10767, 10, -4 }, { 5234, 10, -4 }, { 6723, 10, -4 }, { 5542, 10, -4 }, { 23976, 10, -4 }, { 17845, 10, -4 }, { 11678, 10, -4 }, { 2341, 10, -3 }, { -12005, 10, -4 }, { -5673, 10, -4 }, { 1146, 10, -4 }, { 1714, 10, -4 }, { 7276, 10, -4 }, { 14311, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035D848E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1129748, 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 { 35557, 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 { "10319926 262 18336822078883463202", "11370993 70 18412538812668034064", "11725454 13 17632290228892017924", "12403259 226 17974571295074154438", "12403260 363 18408039593954492559", "12596602 18 16878227574988178088", "12633257 1 17967805102764944096", "12788726 201 17465115120701549746", "12925494 130 17978513040609069937", "12978246 48 18334860545043046993", "13103583 49 17896575402766032480", "13140716 1 18119531191410456562", "13402501 40 18271522091266901640", "13965767 371 18042957680132790360", "14081887 123 18337960098565431435", "14178342 30 18261955262326804678", "14251764 38 18411982429566874497", "14787075 74 18272364300452383209", "16110190 28 18189317096749285272", "17349148 13 18188483696171734719", "20715895 44 18408035213246424309", "21033648 29 18260265209664721165", "21452121 103 18411415072966081138", "21756936 100 17839738507190216668", "21792934 111 18334582296768099537", "21859007 373 17459731645763275621", "22149856 69 18267892595811751539", "22749437 52 18412546517844702776", "23227448 37 18341893047452657407", "23559900 14 18337124418336634990", "34797466 226 16917075464650413717", "4340502 62 18410858776455077931", "474 4 18272370892857878466", "495365 180 17917711301448460078", "508706 21 17823131212327071829", "5104073 3 18265057929700492449", "58807428 26 18187077382087490378", "6328613 192 18335424591331220516", "7097593 13 17896021270159014266", "7808743 9 17979640357875692668" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4847, 10, -1 }, { 106, 10, -1 }, { 38, 10, -1 }, { 125, 10, -2 }, { 465, 10, -2 }, { 52, 10, -2 }, { 1, 10, -2 }, { -552, 10, -2 }, { 269, 10, -2 }, { 12, 10, -2 }, { 36, 10, -2 }, { -134, 10, -2 }, { -34, 10, -2 }, { 121, 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 { 1041649, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2708, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 77, 74, 53, 47, 28, 46, 12, 81, 27, 54, 29, 49, 2, 58, 52, 22, 65, 84, 66, 55, 45, 83, 57, 89, 40, 87, 50, 15, 21, 44, 67, 6, 17, 63, 26, 37, 90, 25, 91, 30, 24, 48, 71, 73, 16, 35, 36, 42, 69, 68, 38, 20, 18, 59, 33, 51, 9, 80, 23, 88, 11, 10, 8, 61, 72, 82, 41, 56, 43, 3, 70, 4, 62, 5, 86, 34, 19, 92, 78, 32, 85, 7, 60, 64, 39, 14, 31, 76, 13, 75, 79 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 0.31", "11 0.72", "12 -0.14", "13 0.41", "14 -0.15", "15 -0.15", "16 0.37", "17 0.08", "18 0.08", "19 0.18", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "25 0.28", "28 0.15", "29 0.15", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.4", "38 0.15", "4 -0.84", "5 -0.62", "6 -0.62", "7 -0.9", "8 0.51" } }, { 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 { 5, 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 2 acceptor", "1 3 acceptor", "1 7 donor", "4 4 5 6 11 cation", "6 12 19 20 21 22 23 rings", "6 5 6 9 10 11 13 rings", "6 9 10 14 15 17 18 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 3 } } }