PC-Compounds ::= { { id { id cid 70630243 }, 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 }, element { p, o, o, o, o, 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, 1, 1, 1, 2, 3, 4, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 2, 3, 4, 5, 11, 27, 28, 7, 9, 10, 8, 16, 14, 15, 12, 17, 13, 18, 12, 13, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -35087, 10, -4 }, { -24538, 10, -4 }, { -49073, 10, -4 }, { -31667, 10, -4 }, { -35412, 10, -4 }, { 16531, 10, -4 }, { 30921, 10, -4 }, { 39312, 10, -4 }, { 843, 10, -3 }, { 10828, 10, -4 }, { -11072, 10, -4 }, { -537, 10, -3 }, { -2972, 10, -4 }, { 3507, 10, -3 }, { 54098, 10, -4 }, { 35044, 10, -4 }, { 12662, 10, -4 }, { 17009, 10, -4 }, { -11255, 10, -4 }, { -7359, 10, -4 }, { 35982, 10, -4 }, { 24823, 10, -4 }, { 41503, 10, -4 }, { 59663, 10, -4 }, { 57417, 10, -4 }, { 56763, 10, -4 }, { -57372, 10, -4 }, { -3646, 10, -3 } }, y { { 4051, 10, -4 }, { -7691, 10, -4 }, { -1878, 10, -4 }, { 15804, 10, -4 }, { 8177, 10, -4 }, { -5509, 10, -4 }, { -4739, 10, -4 }, { 4332, 10, -4 }, { 5295, 10, -4 }, { -17049, 10, -4 }, { -6977, 10, -4 }, { 4563, 10, -4 }, { -17783, 10, -4 }, { 15591, 10, -4 }, { 3811, 10, -4 }, { -12634, 10, -4 }, { 14349, 10, -4 }, { -25552, 10, -4 }, { 13214, 10, -4 }, { -26795, 10, -4 }, { 25165, 10, -4 }, { 14637, 10, -4 }, { 15907, 10, -4 }, { 2347, 10, -4 }, { 13171, 10, -4 }, { -4362, 10, -4 }, { 3003, 10, -4 }, { 24335, 10, -4 } }, z { { 765, 10, -4 }, { -2829, 10, -4 }, { -4814, 10, -4 }, { -9809, 10, -4 }, { 15193, 10, -4 }, { 2786, 10, -4 }, { 4733, 10, -4 }, { -801, 10, -4 }, { 6279, 10, -4 }, { -259, 10, -3 }, { -981, 10, -4 }, { 4395, 10, -4 }, { -4474, 10, -4 }, { -9829, 10, -4 }, { 1975, 10, -4 }, { 10989, 10, -4 }, { 10569, 10, -4 }, { -537, 10, -3 }, { 7237, 10, -4 }, { -8669, 10, -4 }, { -4598, 10, -4 }, { -13501, 10, -4 }, { -18693, 10, -4 }, { -734, 10, -3 }, { 6587, 10, -4 }, { 876, 10, -3 }, { -2941, 10, -4 }, { -9132, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435BB6300000001" }, { 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 { 35079, 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 { 30482, 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 { "11401426 45 18060133263107850810", "12815109 37 9151176449817869534", "13583140 156 17240201040721039689", "13705890 14 13542458778631454470", "14252887 29 11891327622178063968", "14289901 80 17167866386843045672", "14415576 193 18335139769751579244", "14897335 6 18342175566201476694", "14911166 2 17917991702466731026", "14943859 89 18412825806746123026", "14993402 34 18272651263838064032", "17834072 8 18342745105172592790", "18186145 218 18341902848594329094", "187816 3 17418095433857996402", "19026448 4 16950564346131775747", "200 152 10807941457409288342", "20233049 118 18342734126882905584", "20645476 183 18336261340548236830", "20645477 56 18411698829124190360", "20645477 70 17489315140222898750", "21524375 3 18411981381636837758", "22485316 2 11095882666049923030", "231179 274 18187642479508254462", "23402539 116 18335974337526071126", "23402655 69 18130779011449261741", "25 1 18272932700170819890", "2748010 2 17700116987800838298", "351380 3 8862946073877492128", "366044 4 18343581858695333530", "474 4 17313951951818021940", "4990 188 16773802493379770612", "537710 114 18342458149168843624", "58051976 378 18341613698226061556", "6430166 295 18409726275104152684", "81539 233 18409166571830048318" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 28907, 10, -2 }, { 945, 10, -2 }, { 154, 10, -2 }, { 94, 10, -2 }, { 8, 10, -1 }, { 25, 10, -2 }, { -8, 10, -2 }, { -347, 10, -2 }, { 33, 10, -2 }, { 4, 10, -2 }, { 37, 10, -2 }, { -32, 10, -2 }, { -26, 10, -2 }, { -43, 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 { 577981, 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 { 1719, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 5, 3, 8, 4, 6, 2, 7 } } } } }, 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 { "22", "1 1.51", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 0.14", "15 0.14", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.35", "20 0.15", "27 0.5", "28 0.5", "3 -0.77", "4 -0.77", "5 -0.7", "6 0.03", "7 -0.18", "8 -0.28", "9 -0.15" } }, { 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 8 14 15 hydrophobe", "4 1 3 4 5 anion", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 15, 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 } } }