PC-Compounds ::= { { id { id cid 65271312 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 5, 12, 6, 8, 11, 9, 12, 33, 12, 17, 17, 7, 22, 23, 9, 24, 25, 10, 26, 27, 28, 29, 13, 14, 30, 31, 32, 18, 34, 19, 35, 16, 17, 36, 37, 21, 38, 39, 20, 40, 20, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, 45 }, conformers { { x { { -43598, 10, -4 }, { 2168, 10, -3 }, { -20421, 10, -4 }, { -20436, 10, -4 }, { -431, 10, -2 }, { 13562, 10, -4 }, { -1427, 10, -4 }, { 22624, 10, -4 }, { -6142, 10, -4 }, { 25929, 10, -4 }, { 35048, 10, -4 }, { -2653, 10, -3 }, { 39242, 10, -4 }, { 15679, 10, -4 }, { -26238, 10, -4 }, { -2849, 10, -3 }, { -30197, 10, -4 }, { 42308, 10, -4 }, { 18742, 10, -4 }, { 32057, 10, -4 }, { -20292, 10, -4 }, { 15491, 10, -4 }, { 16072, 10, -4 }, { -4309, 10, -4 }, { -6883, 10, -4 }, { 13145, 10, -4 }, { 299, 10, -2 }, { -969, 10, -4 }, { -3695, 10, -4 }, { 40735, 10, -4 }, { 40846, 10, -4 }, { 34349, 10, -4 }, { -26178, 10, -4 }, { 47343, 10, -4 }, { 528, 10, -3 }, { -31937, 10, -4 }, { -15684, 10, -4 }, { -39114, 10, -4 }, { -25735, 10, -4 }, { 52674, 10, -4 }, { 10759, 10, -4 }, { 34444, 10, -4 }, { -9634, 10, -4 }, { -23417, 10, -4 }, { -21558, 10, -4 } }, y { { 10314, 10, -4 }, { 19712, 10, -4 }, { 24277, 10, -4 }, { 419, 10, -4 }, { -6251, 10, -4 }, { 30005, 10, -4 }, { 27316, 10, -4 }, { 7858, 10, -4 }, { 26273, 10, -4 }, { -4511, 10, -4 }, { 24843, 10, -4 }, { 11906, 10, -4 }, { -813, 10, -3 }, { -12351, 10, -4 }, { -23386, 10, -4 }, { -28031, 10, -4 }, { -9371, 10, -4 }, { -19589, 10, -4 }, { -23813, 10, -4 }, { -27431, 10, -4 }, { -20058, 10, -4 }, { 39764, 10, -4 }, { 3115, 10, -3 }, { 18269, 10, -4 }, { 35505, 10, -4 }, { 5843, 10, -4 }, { 9242, 10, -4 }, { 1819, 10, -3 }, { 35559, 10, -4 }, { 27321, 10, -4 }, { 17791, 10, -4 }, { 33916, 10, -4 }, { 32554, 10, -4 }, { -2209, 10, -4 }, { -963, 10, -3 }, { -29932, 10, -4 }, { -24753, 10, -4 }, { -27281, 10, -4 }, { -38615, 10, -4 }, { -22426, 10, -4 }, { -29916, 10, -4 }, { -36358, 10, -4 }, { -20404, 10, -4 }, { -9578, 10, -4 }, { -24237, 10, -4 } }, z { { -7136, 10, -4 }, { 2706, 10, -4 }, { -7662, 10, -4 }, { -4364, 10, -4 }, { -4809, 10, -4 }, { 9084, 10, -4 }, { 7431, 10, -4 }, { 11246, 10, -4 }, { -7069, 10, -4 }, { 3324, 10, -4 }, { -346, 10, -4 }, { -6323, 10, -4 }, { 128, 10, -3 }, { -197, 10, -3 }, { -1387, 10, -4 }, { 13145, 10, -4 }, { -3596, 10, -4 }, { -6058, 10, -4 }, { -9309, 10, -4 }, { -11352, 10, -4 }, { 23165, 10, -4 }, { 4427, 10, -4 }, { 1971, 10, -3 }, { 12913, 10, -4 }, { 12314, 10, -4 }, { 16397, 10, -4 }, { 19369, 10, -4 }, { -12364, 10, -4 }, { -12352, 10, -4 }, { 8691, 10, -4 }, { -6363, 10, -4 }, { -6466, 10, -4 }, { -8953, 10, -4 }, { 5451, 10, -4 }, { -447, 10, -4 }, { -8099, 10, -4 }, { -4025, 10, -4 }, { 15755, 10, -4 }, { 13898, 10, -4 }, { -7623, 10, -4 }, { -13428, 10, -4 }, { -17059, 10, -4 }, { 20692, 10, -4 }, { 23538, 10, -4 }, { 33204, 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 "03E3F61000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 31429, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35751, 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 { "10366900 7 18408322172485169071", "10616163 171 18192145125727088957", "108634 29 18335701603077164386", "117890 22 18339361975943301013", "12596599 1 17346329253003183166", "12633257 1 18337946797003944307", "13402501 40 18412258406958682735", "13533116 47 18202275944851817197", "1361 2 17619901103891287975", "14251705 54 18339359776724925044", "14251740 79 17690007734525035446", "14251757 5 18193292796928546574", "14363568 33 17905910406197866568", "14931854 50 18048312249940747951", "15352361 1 18270956822009619100", "15415430 2 18261956241452364579", "15635459 17 18338513170172913883", "19591789 44 17980478194077962324", "1979834 28 17544490003688509107", "19930381 70 18270391669160403503", "20397935 3 18041855007113471294", "20765182 20 18049463717972734003", "21141583 151 18195806271539795322", "221490 88 18410859875882127734", "23557571 272 17823703168668351643", "23559900 14 18339914944245156956", "3493558 16 16809853448683953518", "5309563 4 17397830558575167203", "539174 4 17770249311467358731", "58250162 1 17328284862705457163", "7987 15 17898585412583850683", "8809292 202 18337952273039799710", "9709674 26 18409724097365816623" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4161, 10, -1 }, { 841, 10, -2 }, { 447, 10, -2 }, { 134, 10, -2 }, { 92, 10, -2 }, { 108, 10, -2 }, { -64, 10, -2 }, { -312, 10, -2 }, { 161, 10, -2 }, { -103, 10, -2 }, { -39, 10, -2 }, { 55, 10, -2 }, { -65, 10, -2 }, { 251, 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 { 832062, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2479, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 20, 50, 58, 92, 93, 11, 67, 69, 27, 63, 42, 34, 5, 83, 105, 21, 88, 39, 35, 41, 90, 85, 3, 70, 55, 25, 51, 45, 89, 26, 64, 9, 91, 62, 77, 48, 74, 82, 31, 79, 104, 49, 59, 30, 38, 36, 47, 102, 44, 14, 100, 28, 81, 98, 52, 18, 13, 68, 32, 43, 46, 86, 78, 66, 10, 12, 54, 97, 8, 60, 61, 7, 6, 24, 96, 33, 23, 103, 76, 37, 22, 84, 101, 71, 72, 65, 99, 75, 57, 53, 73, 40, 15, 95, 17, 2, 19, 56, 87, 16, 80, 29, 4, 106, 94 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "10 -0.14", "11 0.27", "12 0.46", "13 -0.15", "14 -0.15", "15 0.18", "17 0.34", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "3 -0.85", "33 0.4", "34 0.15", "35 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.51", "6 0.27", "8 0.41", "9 0.37" } }, { 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 { 9, 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 cation", "1 21 hydrophobe", "1 3 donor", "3 3 4 12 cation", "3 4 5 17 cation", "5 1 4 5 12 17 rings", "6 10 13 14 18 19 20 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 3 } } }