PC-Compounds ::= { { id { id cid 5569 }, 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 }, element { f, f, f, o, o, o, o, n, n, n, 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 }, charge { { aid 4, value -1 }, { aid 5, value -1 }, { aid 9, value 1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 23, 23, 23, 9, 10, 9, 10, 11, 12, 13, 16, 17, 14, 24, 25, 15, 26, 27, 16, 17, 21, 28, 29, 22, 30, 31, 19, 20, 19, 20, 23, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, 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, 37, 38, 39 }, conformers { { x { { 4425, 10, -3 }, { 43898, 10, -4 }, { 44516, 10, -4 }, { 1771, 10, -4 }, { 4022, 10, -4 }, { -17127, 10, -4 }, { -15554, 10, -4 }, { -18107, 10, -4 }, { -4605, 10, -4 }, { -3033, 10, -4 }, { -25358, 10, -4 }, { -2569, 10, -3 }, { -4096, 10, -4 }, { -15739, 10, -4 }, { -40253, 10, -4 }, { 2631, 10, -4 }, { 3403, 10, -4 }, { 23923, 10, -4 }, { 16569, 10, -4 }, { 17341, 10, -4 }, { -22903, 10, -4 }, { -4869, 10, -3 }, { 3883, 10, -3 }, { -31769, 10, -4 }, { -31779, 10, -4 }, { -21308, 10, -4 }, { -25217, 10, -4 }, { -9126, 10, -4 }, { -9438, 10, -4 }, { -45033, 10, -4 }, { -40978, 10, -4 }, { 21898, 10, -4 }, { 23358, 10, -4 }, { -29041, 10, -4 }, { -29408, 10, -4 }, { -15644, 10, -4 }, { -48724, 10, -4 }, { -44817, 10, -4 }, { -59039, 10, -4 } }, y { { 4161, 10, -4 }, { -13785, 10, -4 }, { 5759, 10, -4 }, { -3495, 10, -3 }, { 35104, 10, -4 }, { -23786, 10, -4 }, { 25235, 10, -4 }, { 779, 10, -4 }, { -24182, 10, -4 }, { 24787, 10, -4 }, { 1922, 10, -4 }, { 243, 10, -4 }, { 311, 10, -4 }, { 3105, 10, -4 }, { -342, 10, -3 }, { -11969, 10, -4 }, { 12115, 10, -4 }, { -629, 10, -4 }, { -12437, 10, -4 }, { 11646, 10, -4 }, { 479, 10, -3 }, { -367, 10, -3 }, { -1127, 10, -4 }, { -6783, 10, -4 }, { 10811, 10, -4 }, { -7213, 10, -4 }, { 9829, 10, -4 }, { 11765, 10, -4 }, { -5817, 10, -4 }, { 3819, 10, -4 }, { -13283, 10, -4 }, { -21896, 10, -4 }, { 20673, 10, -4 }, { 13854, 10, -4 }, { -3773, 10, -4 }, { 5577, 10, -4 }, { 6133, 10, -4 }, { -11031, 10, -4 }, { -6338, 10, -4 } }, z { { -13353, 10, -4 }, { -118, 10, -3 }, { 8331, 10, -4 }, { 1302, 10, -4 }, { -3846, 10, -4 }, { 915, 10, -4 }, { -2693, 10, -4 }, { -856, 10, -4 }, { 66, 10, -3 }, { -2937, 10, -4 }, { 11569, 10, -4 }, { -13371, 10, -4 }, { -1135, 10, -4 }, { 23344, 10, -4 }, { -10707, 10, -4 }, { -392, 10, -4 }, { -2158, 10, -4 }, { -1692, 10, -4 }, { -669, 10, -4 }, { -2437, 10, -4 }, { 36672, 10, -4 }, { -23378, 10, -4 }, { -1987, 10, -4 }, { 13357, 10, -4 }, { 11506, 10, -4 }, { -20125, 10, -4 }, { -18643, 10, -4 }, { 22279, 10, -4 }, { 24219, 10, -4 }, { -402, 10, -3 }, { -5986, 10, -4 }, { -99, 10, -4 }, { -3227, 10, -4 }, { 36691, 10, -4 }, { 3872, 10, -3 }, { 44827, 10, -4 }, { -28248, 10, -4 }, { -30495, 10, -4 }, { -21014, 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 "000015C100000001" }, { 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 { 921128, 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 { 50909, 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 { "10693767 8 18129074802412259391", "10967382 1 18409446998992487662", "11680986 33 18052811739284330908", "12236239 1 17918274247333325671", "12553582 1 18337687385706983676", "12592029 89 18186792561336595763", "13140716 1 18265338498344261560", "13583140 156 16877949381798822508", "13911987 19 18261118499285708390", "13965767 371 16765403161110710361", "14787075 74 17345175886869938985", "14790565 3 18337408066271891740", "15309172 13 18338252482848647498", "16752209 62 18335134237997355644", "16945 1 18409456886112672044", "17492 54 18334846234559624655", "19010151 120 18272085002512622693", "200 152 17774996921156002199", "20510252 161 18342172216348603552", "21029758 11 18341321271135948341", "229495 10 17838632058540677553", "2334 1 17905330976607709924", "23402539 116 18342448223219614189", "23419403 2 17556002929655062667", "23493267 7 16950564350484836608", "23557571 272 14764083254372882857", "23558518 356 17609776396726041808", "23559900 14 18339640148871045364", "2748010 2 18050850210840818676", "298252 57 18042105661737395915", "3286 77 17060329730557728200", "6992083 37 18268170788404325282" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41309, 10, -2 }, { 713, 10, -2 }, { 273, 10, -2 }, { 21, 10, -1 }, { 344, 10, -2 }, { 0, 10, 0 }, { -22, 10, -1 }, { 109, 10, -2 }, { 324, 10, -2 }, { 13, 10, -2 }, { 19, 10, -2 }, { -317, 10, -2 }, { -59, 10, -2 }, { -75, 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 { 859474, 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 { 2372, 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 { "21", "1 -0.34", "10 0.91", "11 0.37", "12 0.37", "13 0.1", "16 0.13", "17 0.13", "18 -0.14", "19 -0.15", "2 -0.34", "20 -0.15", "23 1.16", "3 -0.34", "32 0.15", "33 0.15", "4 -0.52", "5 -0.52", "6 -0.52", "7 -0.52", "8 -0.84", "9 0.91" } }, { 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 { 8, 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 { "10", "1 21 hydrophobe", "1 22 hydrophobe", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "6 13 16 17 18 19 20 rings" } } }, count { heavy-atom 23, 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 } } }