PC-Compounds ::= { { id { id cid 54526309 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 11, 20, 33, 20, 5, 13, 26, 8, 17, 31, 32, 9, 11, 14, 9, 12, 21, 11, 12, 20, 22, 15, 16, 23, 24, 25, 18, 27, 19, 28, 18, 19, 29, 30 }, order { double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 8, rtop 9, rbottom 12, parity any, type planar } }, 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 }, conformers { { x { { -45231, 10, -4 }, { -51124, 10, -4 }, { -41468, 10, -4 }, { 13888, 10, -4 }, { 4611, 10, -4 }, { 67061, 10, -4 }, { -22435, 10, -4 }, { -7279, 10, -4 }, { -10129, 10, -4 }, { -31044, 10, -4 }, { -33866, 10, -4 }, { -18698, 10, -4 }, { 27212, 10, -4 }, { -25408, 10, -4 }, { 36743, 10, -4 }, { 30915, 10, -4 }, { 53681, 10, -4 }, { 49977, 10, -4 }, { 44149, 10, -4 }, { -41556, 10, -4 }, { -219, 10, -3 }, { -16431, 10, -4 }, { -29559, 10, -4 }, { -16449, 10, -4 }, { -32666, 10, -4 }, { 12191, 10, -4 }, { 33981, 10, -4 }, { 23761, 10, -4 }, { 57312, 10, -4 }, { 46914, 10, -4 }, { 73978, 10, -4 }, { 69753, 10, -4 }, { -49672, 10, -4 } }, y { { -12466, 10, -4 }, { 12031, 10, -4 }, { 26651, 10, -4 }, { -424, 10, -3 }, { 5471, 10, -4 }, { 6056, 10, -4 }, { -17961, 10, -4 }, { 991, 10, -4 }, { -13397, 10, -4 }, { 5945, 10, -4 }, { -8492, 10, -4 }, { 10353, 10, -4 }, { -1657, 10, -4 }, { -3252, 10, -3 }, { -1181, 10, -3 }, { 11058, 10, -4 }, { 3466, 10, -4 }, { -9248, 10, -4 }, { 13619, 10, -4 }, { 1615, 10, -3 }, { -20754, 10, -4 }, { 20886, 10, -4 }, { -34302, 10, -4 }, { -38736, 10, -4 }, { -35938, 10, -4 }, { -12706, 10, -4 }, { -21764, 10, -4 }, { 19203, 10, -4 }, { -17244, 10, -4 }, { 23567, 10, -4 }, { -1298, 10, -4 }, { 15274, 10, -4 }, { 3775, 10, -4 } }, z { { 4151, 10, -4 }, { 9323, 10, -4 }, { -5375, 10, -4 }, { -7032, 10, -4 }, { -633, 10, -3 }, { 7343, 10, -4 }, { 651, 10, -4 }, { -382, 10, -3 }, { -1954, 10, -4 }, { -115, 10, -4 }, { 1762, 10, -4 }, { -2709, 10, -4 }, { -345, 10, -3 }, { 2546, 10, -4 }, { -4248, 10, -4 }, { 931, 10, -4 }, { 3717, 10, -4 }, { -663, 10, -4 }, { 4516, 10, -4 }, { 759, 10, -4 }, { -2392, 10, -4 }, { -4062, 10, -4 }, { 12521, 10, -4 }, { 153, 10, -3 }, { -4906, 10, -4 }, { -12344, 10, -4 }, { -7636, 10, -4 }, { 1684, 10, -4 }, { -1325, 10, -4 }, { 7918, 10, -4 }, { 6761, 10, -4 }, { 10514, 10, -4 }, { 14397, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0340016500000003" }, { 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 { 763432, 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 { 50813, 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 18339630201515824186", "10411042 1 17905609157614608123", "11045977 3 18272088301411288312", "11089746 13 16773787100739500672", "11315181 36 18113897208246917092", "11405975 8 18409445895344050760", "12107183 9 18046900481674863858", "12236239 1 17458344169130751582", "12403259 118 18270389620640013104", "12500047 106 18411978057263338511", "12507557 5 18060138756012696848", "12507560 40 18342459248865029398", "12616971 3 17022904571172884798", "13167823 11 18260546744981794914", "13403585 85 18412822516780159800", "13544592 145 18269286659731772222", "13583140 156 17917426579238862862", "13668630 136 13984660339605530616", "13675066 3 18260556605788694087", "14178342 30 18260553358809788342", "14341114 176 18412831270340045376", "14420673 8 18263084306313686602", "14508225 48 18196075867581114071", "14844126 61 18264208191754325827", "15042514 8 18191033490055794819", "15196674 1 18411419501351611382", "15375358 24 18201441354673970406", "17844677 252 18337960081665292928", "1813 80 16805326587228682670", "19141452 34 18335421270287168534", "19489759 90 18341890809742794055", "20645477 56 18409450263067542229", "20645477 70 17060065796333138606", "21033648 29 17775272894442935898", "21065198 57 18411418432052337302", "21065199 12 18341049717907912762", "21236236 1 18342174484249357511", "21421861 104 17751067025967674274", "22224240 67 18340216194343367305", "23402539 116 18342733014343782341", "23503953 91 18333168384226760428", "23559900 14 18272091552917971806", "26918003 58 18343581850400343480", "300161 21 18412538791419693572", "3545911 37 18342741810526494428", "4073 2 18260269698633526274", "4214541 1 18410856572730491252", "5104073 3 18410849993352174066", "5364581 5 18124867117636580304", "542803 24 17894353289428614892", "559249 180 18261951860517592458", "573450 72 18261104201524306106", "5924683 9 18270959171541859527", "77779 3 18411138065251029030", "9709674 26 18342464737559427454" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37904, 10, -2 }, { 1361, 10, -2 }, { 241, 10, -2 }, { 76, 10, -2 }, { 1296, 10, -2 }, { 88, 10, -2 }, { -1, 10, -2 }, { -365, 10, -2 }, { -303, 10, -2 }, { -346, 10, -2 }, { -9, 10, -2 }, { 5, 10, -2 }, { -6, 10, -2 }, { 68, 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 { 815621, 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 { 2088, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 13, 11, 7, 8, 5, 10, 12, 9, 14, 4, 6, 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 { "30", "1 -0.57", "10 0.03", "11 0.54", "12 -0.14", "13 0.1", "14 0.14", "15 -0.15", "16 -0.15", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.71", "21 0.15", "22 0.15", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.4", "32 0.4", "33 0.5", "4 -0.46", "5 -0.49", "6 -0.9", "7 -0.12", "8 0.42", "9 -0.14" } }, { 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 { 3, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 cation", "1 6 donor", "3 2 3 20 anion", "6 13 15 16 17 18 19 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 9 } } }