PC-Compounds ::= { { id { id cid 55155949 }, 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 }, element { s, f, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 14, 15, 15, 16, 16, 17, 18 }, aid2 { 11, 14, 17, 12, 32, 12, 11, 13, 7, 8, 9, 10, 11, 19, 20, 12, 21, 22, 23, 24, 25, 26, 27, 28, 14, 15, 16, 17, 29, 18, 30, 18, 31 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 1451, 10, -4 }, { 53739, 10, -4 }, { -35622, 10, -4 }, { -37178, 10, -4 }, { 7048, 10, -4 }, { -26115, 10, -4 }, { -16634, 10, -4 }, { -27842, 10, -4 }, { -39849, 10, -4 }, { -20725, 10, -4 }, { -256, 10, -3 }, { -33971, 10, -4 }, { 18648, 10, -4 }, { 17549, 10, -4 }, { 3108, 10, -3 }, { 28422, 10, -4 }, { 41948, 10, -4 }, { 40613, 10, -4 }, { -15722, 10, -4 }, { -21287, 10, -4 }, { -18141, 10, -4 }, { -34332, 10, -4 }, { -4414, 10, -3 }, { -47048, 10, -4 }, { -38974, 10, -4 }, { -11344, 10, -4 }, { -18879, 10, -4 }, { -27879, 10, -4 }, { 32235, 10, -4 }, { 27454, 10, -4 }, { 49156, 10, -4 }, { -39596, 10, -4 } }, y { { -11856, 10, -4 }, { 6344, 10, -4 }, { -22925, 10, -4 }, { -1461, 10, -3 }, { 1258, 10, -3 }, { 11649, 10, -4 }, { 9224, 10, -4 }, { -725, 10, -4 }, { 16212, 10, -4 }, { 23205, 10, -4 }, { 4661, 10, -4 }, { -13149, 10, -4 }, { 521, 10, -3 }, { -844, 10, -3 }, { 10238, 10, -4 }, { -17208, 10, -4 }, { 1566, 10, -4 }, { -11975, 10, -4 }, { 18613, 10, -4 }, { 22, 10, -2 }, { -3623, 10, -4 }, { 2036, 10, -4 }, { 9001, 10, -4 }, { 17645, 10, -4 }, { 25744, 10, -4 }, { 20483, 10, -4 }, { 32195, 10, -4 }, { 25883, 10, -4 }, { 20797, 10, -4 }, { -27792, 10, -4 }, { -18588, 10, -4 }, { -31017, 10, -4 } }, z { { -9861, 10, -4 }, { 8172, 10, -4 }, { 13419, 10, -4 }, { -7601, 10, -4 }, { -3794, 10, -4 }, { 1086, 10, -4 }, { -11044, 10, -4 }, { 10283, 10, -4 }, { -434, 10, -3 }, { 984, 10, -3 }, { -795, 10, -3 }, { 4097, 10, -4 }, { -1896, 10, -4 }, { -4717, 10, -4 }, { 2517, 10, -4 }, { -3281, 10, -4 }, { 3969, 10, -4 }, { 1102, 10, -4 }, { -16696, 10, -4 }, { -18073, 10, -4 }, { 14495, 10, -4 }, { 18705, 10, -4 }, { -11357, 10, -4 }, { 3798, 10, -4 }, { -9685, 10, -4 }, { 14789, 10, -4 }, { 3852, 10, -4 }, { 17703, 10, -4 }, { 4788, 10, -4 }, { -5499, 10, -4 }, { 2284, 10, -4 }, { 9551, 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 "03499CED00000001" }, { 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 { 352994, 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 { 35652, 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 17917421004323911649", "11132069 177 18261115131920486909", "11370993 144 18058464101040230683", "11552529 35 18130787884314118667", "12251169 10 18337959995475653885", "12346177 29 17967812726300317621", "12403259 118 18335973242816429608", "12500047 106 18115022975099639389", "12507557 5 18341889697362569512", "12507560 40 18342741792892879774", "12596602 18 18188755233243333200", "12633257 1 18122345679258600034", "12892183 10 18342737416759002986", "13214271 11 18413101749499072988", "13583140 156 18131343120358219584", "13675066 3 17917707968648439532", "13693222 15 18340495542514570411", "14178342 30 18336560308630929193", "14289901 80 18342458140520665970", "14341114 176 18340776952871716416", "14787075 74 18264771137385554656", "15099037 37 18335703862118841327", "15196674 1 18412542089933607894", "15375358 24 18339077065014041181", "18186145 218 9655577400686615294", "19050596 39 18410017640905483177", "19862831 5 10953454133148253950", "200 152 18200864145856141029", "20261772 1 18130509746384500998", "20279233 1 18262238824356713669", "20281475 54 17968101902000597526", "20645477 70 17916577614612695806", "21065199 12 18341333314392687450", "22485316 2 18114179692461827432", "22854114 59 18272651259717221906", "22959321 60 18272364270213447912", "23402539 116 14562525150898263564", "23559900 14 18337108948064569574", "24859131 72 18409451401244600447", "26918003 58 18339073800896963816", "5104073 3 18411976928277667226", "5283173 99 18263911182218164845", "59027123 10 8358247134125304688", "5924683 9 18413385454191557383", "90127 26 17632301121098086920", "9709674 26 18128540366608675431", "9882013 296 18412546539319259850" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35029, 10, -2 }, { 916, 10, -2 }, { 218, 10, -2 }, { 108, 10, -2 }, { 483, 10, -2 }, { 3, 10, -1 }, { -5, 10, -2 }, { 54, 10, -2 }, { -226, 10, -2 }, { -175, 10, -2 }, { -38, 10, -2 }, { -63, 10, -2 }, { 11, 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 { 727615, 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 { 2031, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 66, 36, 49, 85, 44, 33, 12, 20, 32, 25, 80, 52, 57, 43, 29, 42, 60, 59, 82, 72, 35, 40, 75, 6, 17, 81, 70, 41, 51, 48, 73, 27, 30, 62, 64, 74, 47, 61, 23, 55, 83, 63, 58, 50, 67, 37, 53, 39, 45, 28, 68, 65, 38, 31, 24, 84, 77, 8, 18, 54, 76, 22, 34, 69, 9, 16, 79, 3, 13, 46, 15, 5, 78, 56, 21, 14, 4, 71, 2, 7, 11, 19, 10, 26 } } } } }, 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 { "19", "1 -0.08", "11 0.2", "12 0.66", "13 0.23", "14 0.04", "15 -0.15", "16 -0.15", "17 0.19", "18 -0.15", "2 -0.19", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.5", "4 -0.57", "5 -0.57", "7 0.18", "8 0.06" } }, { 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 { 4, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 12 anion", "3 6 9 10 hydrophobe", "5 1 5 11 13 14 rings", "6 13 14 15 16 17 18 rings" } } }, count { heavy-atom 18, 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 2 } } }