PC-Compounds ::= { { id { id cid 16193462 }, 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, 59, 60, 61, 62, 63, 64 }, element { s, o, o, n, n, 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 26, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 33 }, aid2 { 30, 13, 22, 31, 9, 10, 13, 11, 12, 16, 21, 25, 55, 25, 30, 27, 30, 58, 11, 34, 35, 12, 36, 37, 38, 39, 40, 41, 14, 15, 42, 43, 17, 44, 45, 19, 20, 18, 46, 47, 21, 48, 49, 22, 50, 23, 53, 51, 52, 24, 24, 54, 56, 26, 27, 28, 29, 32, 57, 33, 59, 61, 62, 63, 33, 60, 64 }, order { double, double, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -7933, 10, -4 }, { 28871, 10, -4 }, { -52203, 10, -4 }, { 9667, 10, -4 }, { -18059, 10, -4 }, { 36149, 10, -4 }, { 15433, 10, -4 }, { -4162, 10, -4 }, { 1279, 10, -4 }, { 3022, 10, -4 }, { -9858, 10, -4 }, { -12091, 10, -4 }, { 23245, 10, -4 }, { 31192, 10, -4 }, { 45615, 10, -4 }, { -31282, 10, -4 }, { 46921, 10, -4 }, { 40995, 10, -4 }, { -35167, 10, -4 }, { -40639, 10, -4 }, { 42701, 10, -4 }, { -48408, 10, -4 }, { -53881, 10, -4 }, { -57765, 10, -4 }, { 22905, 10, -4 }, { 16981, 10, -4 }, { 3219, 10, -4 }, { 24438, 10, -4 }, { -3195, 10, -4 }, { 1829, 10, -4 }, { -42131, 10, -4 }, { 18044, 10, -4 }, { 4268, 10, -4 }, { 7412, 10, -4 }, { -2954, 10, -4 }, { 5267, 10, -4 }, { 715, 10, -3 }, { -545, 10, -3 }, { -15911, 10, -4 }, { -16278, 10, -4 }, { -1424, 10, -3 }, { 26993, 10, -4 }, { 30924, 10, -4 }, { 51316, 10, -4 }, { 50284, 10, -4 }, { 57562, 10, -4 }, { 42148, 10, -4 }, { 45866, 10, -4 }, { 30325, 10, -4 }, { -27609, 10, -4 }, { 53381, 10, -4 }, { 38969, 10, -4 }, { -37993, 10, -4 }, { -61178, 10, -4 }, { 42211, 10, -4 }, { -68097, 10, -4 }, { 35161, 10, -4 }, { -14157, 10, -4 }, { -13912, 10, -4 }, { 23834, 10, -4 }, { -37849, 10, -4 }, { -34559, 10, -4 }, { -4701, 10, -3 }, { -636, 10, -4 } }, y { { 5886, 10, -4 }, { -22679, 10, -4 }, { 15698, 10, -4 }, { -24167, 10, -4 }, { -17655, 10, -4 }, { 13606, 10, -4 }, { 10612, 10, -4 }, { 20874, 10, -4 }, { -17721, 10, -4 }, { -28154, 10, -4 }, { -9405, 10, -4 }, { -29793, 10, -4 }, { -26098, 10, -4 }, { -32882, 10, -4 }, { -281, 10, -2 }, { -14214, 10, -4 }, { -13106, 10, -4 }, { -956, 10, -3 }, { -817, 10, -4 }, { -24165, 10, -4 }, { 5204, 10, -4 }, { 2627, 10, -4 }, { -20721, 10, -4 }, { -7325, 10, -4 }, { 16022, 10, -4 }, { 24829, 10, -4 }, { 26968, 10, -4 }, { 3089, 10, -3 }, { 35077, 10, -4 }, { 12788, 10, -4 }, { 25359, 10, -4 }, { 39015, 10, -4 }, { 41106, 10, -4 }, { -11422, 10, -4 }, { -25719, 10, -4 }, { -20424, 10, -4 }, { -37638, 10, -4 }, { -1183, 10, -4 }, { -5148, 10, -4 }, { -32041, 10, -4 }, { -38275, 10, -4 }, { -31495, 10, -4 }, { -43648, 10, -4 }, { -33731, 10, -4 }, { -30282, 10, -4 }, { -10451, 10, -4 }, { -7244, 10, -4 }, { -15583, 10, -4 }, { -11939, 10, -4 }, { 6668, 10, -4 }, { 7679, 10, -4 }, { 7207, 10, -4 }, { -34702, 10, -4 }, { -2847, 10, -3 }, { 17486, 10, -4 }, { -4703, 10, -4 }, { 29548, 10, -4 }, { 2249, 10, -3 }, { 36768, 10, -4 }, { 43731, 10, -4 }, { 23892, 10, -4 }, { 25675, 10, -4 }, { 35162, 10, -4 }, { 47434, 10, -4 } }, z { { -31024, 10, -4 }, { 22233, 10, -4 }, { -1126, 10, -4 }, { 9236, 10, -4 }, { 4067, 10, -4 }, { -92, 10, -2 }, { -18584, 10, -4 }, { -9656, 10, -4 }, { 19308, 10, -4 }, { -3192, 10, -4 }, { 12982, 10, -4 }, { -1565, 10, -4 }, { 11805, 10, -4 }, { 917, 10, -4 }, { 1105, 10, -4 }, { 1362, 10, -4 }, { -1771, 10, -4 }, { -15451, 10, -4 }, { 1476, 10, -4 }, { -1463, 10, -4 }, { -18938, 10, -4 }, { -1235, 10, -4 }, { -4173, 10, -4 }, { -406, 10, -3 }, { -9307, 10, -4 }, { 1142, 10, -4 }, { 521, 10, -4 }, { 11286, 10, -4 }, { 9894, 10, -4 }, { -19116, 10, -4 }, { 1838, 10, -4 }, { 20688, 10, -4 }, { 2, 10, 0 }, { 2584, 10, -3 }, { 25508, 10, -4 }, { -10631, 10, -4 }, { -6758, 10, -4 }, { 7284, 10, -4 }, { 21077, 10, -4 }, { -1145, 10, -3 }, { 5051, 10, -4 }, { -9039, 10, -4 }, { 2989, 10, -4 }, { -6388, 10, -4 }, { 10788, 10, -4 }, { -1631, 10, -4 }, { 6148, 10, -4 }, { -23216, 10, -4 }, { -15775, 10, -4 }, { 3518, 10, -4 }, { -19079, 10, -4 }, { -29051, 10, -4 }, { -1473, 10, -4 }, { -6335, 10, -4 }, { -2053, 10, -4 }, { -6171, 10, -4 }, { 1221, 10, -3 }, { -10124, 10, -4 }, { 9422, 10, -4 }, { 2858, 10, -3 }, { 1181, 10, -3 }, { -6032, 10, -4 }, { 1916, 10, -4 }, { 27339, 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 "00F717B600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1000004, 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 { 60922, 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 { "10675989 125 18262247715329848284", "1100329 8 18122907530122659217", "11582403 64 17055265572862549497", "12156800 1 16986889925670384224", "12422481 6 17679828696102811592", "12788726 201 18198640843103290620", "13383668 262 16082497872231461091", "13583140 156 17626959912316002085", "13615921 28 18270104705231306165", "14068700 675 18336831888635992814", "14955137 171 18194983863356107675", "150020 26 17899157162524640051", "15297060 5 17265530249566809049", "15351339 4 18408601452743563025", "17138139 8 18337404759642127420", "18336668 15 18115872906135419205", "20737093 15 17397242955985065829", "23559900 14 18050293870663452181", "45266715 3 17979611736012542543", "463206 1 18267031565577950593", "469060 322 16374690599978072422", "513532 50 18130785715603086394", "5265222 85 17684097151141160996", "550186 83 16226593208451152356", "5776283 40 17760666045540441788", "6669772 16 17912078666271239689" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64633, 10, -2 }, { 1005, 10, -2 }, { 564, 10, -2 }, { 213, 10, -2 }, { 965, 10, -2 }, { 283, 10, -2 }, { 7, 10, -1 }, { -489, 10, -2 }, { 197, 10, -2 }, { -299, 10, -2 }, { -323, 10, -2 }, { -155, 10, -2 }, { 89, 10, -2 }, { -16, 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 { 1360333, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 365, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 11, 54, 67, 12, 49, 46, 47, 41, 20, 2, 25, 4, 15, 45, 55, 16, 1, 42, 32, 22, 66, 14, 40, 37, 65, 27, 9, 44, 61, 6, 48, 57, 18, 43, 50, 60, 35, 28, 24, 62, 59, 36, 30, 8, 34, 51, 58, 5, 29, 38, 64, 56, 52, 7, 23, 68, 19, 13, 33, 63, 17, 26, 53, 31, 39, 10, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.38", "10 0.3", "11 0.37", "12 0.37", "13 0.57", "14 0.06", "16 0.1", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.37", "22 0.08", "23 -0.15", "24 -0.15", "25 0.41", "26 0.09", "27 0.12", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.65", "31 0.28", "32 -0.15", "33 -0.15", "4 -0.66", "5 -0.84", "50 0.15", "53 0.15", "54 0.15", "55 0.4", "56 0.15", "57 0.15", "58 0.37", "59 0.15", "6 -0.82", "60 0.15", "64 0.15", "7 -0.66", "8 -0.55", "9 0.3" } }, { 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 { 112, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 6 donor", "1 8 donor", "3 6 7 25 cation", "4 14 15 17 18 hydrophobe", "6 16 19 20 22 23 24 rings", "6 26 27 28 29 32 33 rings", "6 4 5 9 10 11 12 rings", "6 7 8 25 26 27 30 rings" } } }, count { heavy-atom 33, 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 6 } } }