PC-Compounds ::= { { id { id cid 71132284 }, 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 { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 9, 38, 12, 39, 4, 5, 7, 18, 6, 8, 9, 10, 11, 19, 20, 21, 22, 23, 15, 16, 14, 12, 24, 25, 26, 27, 13, 14, 17, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 7, below 18, parity any, type tetrahedral } }, 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 { { 736, 10, -4 }, { -34048, 10, -4 }, { 10394, 10, -4 }, { 20549, 10, -4 }, { -3713, 10, -4 }, { 18484, 10, -4 }, { 11382, 10, -4 }, { 30997, 10, -4 }, { -7795, 10, -4 }, { -12574, 10, -4 }, { 9891, 10, -4 }, { -25517, 10, -4 }, { -29599, 10, -4 }, { -20738, 10, -4 }, { 33603, 10, -4 }, { 41365, 10, -4 }, { -43417, 10, -4 }, { 13127, 10, -4 }, { 13888, 10, -4 }, { 28108, 10, -4 }, { 8672, 10, -4 }, { 21601, 10, -4 }, { 4773, 10, -4 }, { -9574, 10, -4 }, { 14582, 10, -4 }, { -142, 10, -4 }, { 8851, 10, -4 }, { -23896, 10, -4 }, { 44326, 10, -4 }, { 30777, 10, -4 }, { 28436, 10, -4 }, { 43021, 10, -4 }, { 38609, 10, -4 }, { 50866, 10, -4 }, { -50818, 10, -4 }, { -45183, 10, -4 }, { -4508, 10, -3 }, { -3812, 10, -4 }, { -29491, 10, -4 } }, y { { -24568, 10, -4 }, { 18167, 10, -4 }, { -15, 10, -3 }, { 4553, 10, -4 }, { -183, 10, -3 }, { 18671, 10, -4 }, { 8512, 10, -4 }, { -3179, 10, -4 }, { -13961, 10, -4 }, { 8928, 10, -4 }, { 19282, 10, -4 }, { 756, 10, -3 }, { -4569, 10, -4 }, { -15329, 10, -4 }, { -17219, 10, -4 }, { 1346, 10, -4 }, { -6214, 10, -4 }, { -10068, 10, -4 }, { 25072, 10, -4 }, { 23539, 10, -4 }, { 18996, 10, -4 }, { 8335, 10, -4 }, { 4582, 10, -4 }, { 1849, 10, -3 }, { 13725, 10, -4 }, { 15266, 10, -4 }, { 29686, 10, -4 }, { -24794, 10, -4 }, { -19475, 10, -4 }, { -18789, 10, -4 }, { -24484, 10, -4 }, { -6522, 10, -4 }, { 10278, 10, -4 }, { 3308, 10, -4 }, { -455, 10, -3 }, { 9, 10, -2 }, { -16272, 10, -4 }, { -3208, 10, -3 }, { 25693, 10, -4 } }, z { { -114, 10, -4 }, { 2148, 10, -4 }, { 11567, 10, -4 }, { 988, 10, -4 }, { 603, 10, -3 }, { -4382, 10, -4 }, { 2423, 10, -3 }, { -3014, 10, -4 }, { 481, 10, -4 }, { 6561, 10, -4 }, { -16961, 10, -4 }, { 1544, 10, -4 }, { -4005, 10, -4 }, { -4539, 10, -4 }, { 1914, 10, -4 }, { -13028, 10, -4 }, { -942, 10, -3 }, { 1527, 10, -3 }, { 3203, 10, -4 }, { -632, 10, -3 }, { 22745, 10, -4 }, { 28202, 10, -4 }, { 32048, 10, -4 }, { 10734, 10, -4 }, { -25151, 10, -4 }, { -15618, 10, -4 }, { -2022, 10, -3 }, { -8861, 10, -4 }, { 1489, 10, -4 }, { 12342, 10, -4 }, { -4427, 10, -4 }, { -20479, 10, -4 }, { -18662, 10, -4 }, { -7953, 10, -4 }, { -1523, 10, -4 }, { -17556, 10, -4 }, { -13424, 10, -4 }, { -4291, 10, -4 }, { 6293, 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 "043D647C00000001" }, { 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 { 421432, 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 { 30447, 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 { "10062212 137 18200304412533108711", "104564 63 17460305560404576764", "11031198 65 15647322057124346762", "12491281 212 18260277355631429472", "12654903 92 18335421283330410348", "13549 16 18336551534133958846", "14115302 16 18272655696249685751", "14250199 8 18041847344939496021", "14341114 328 9367339336648977934", "14993402 34 18260267455715929718", "15775835 57 17168137979068379054", "16945 1 18200882751306352882", "1813 80 16881291725554494010", "18186145 218 18060139829585449385", "18981168 100 15504647358341107716", "20645476 183 18041834129546821347", "22802520 49 18058449987782977283", "23402539 116 18339357466491410452", "23419403 2 15889891034108913757", "23557571 272 17908694377933911643", "23559900 14 17846499197956380986", "25 1 16950572094732766984", "2748010 2 17839729697557911443", "3060560 45 18114168757269649543", "3286 77 17418086654913155681", "474 4 17315077894579780492", "549884 4 17604146029671602100", "5845 1 14547926965023108792", "633830 44 16951137170357350700", "7364860 26 18198620128323261912", "74978 22 18261675981761578822", "7832392 63 18334581260631305324", "93112 12 18337674221146820830", "9981440 41 17178567057881814352" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33811, 10, -2 }, { 657, 10, -2 }, { 208, 10, -2 }, { 147, 10, -2 }, { 147, 10, -2 }, { 19, 10, -2 }, { 52, 10, -2 }, { 66, 10, -2 }, { -249, 10, -2 }, { -15, 10, -2 }, { -34, 10, -2 }, { -78, 10, -2 }, { -6, 10, -1 }, { -58, 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 { 688526, 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 { 1985, 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, 33, 32, 22, 16, 25, 15, 26, 14, 23, 17, 18, 19, 28, 31, 9, 13, 30, 21, 3, 27, 29, 12, 2, 5, 24, 7, 4, 6, 20, 10, 11, 8 } } } } }, 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 -0.53", "10 -0.15", "12 0.08", "13 -0.14", "14 -0.15", "15 0.14", "16 0.14", "17 0.14", "2 -0.53", "24 0.15", "28 0.15", "3 0.28", "38 0.45", "39 0.45", "4 -0.28", "5 -0.14", "6 0.14", "8 -0.28", "9 0.08" } }, { 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 1 donor", "1 11 hydrophobe", "1 2 donor", "1 7 hydrophobe", "3 8 15 16 hydrophobe", "6 5 9 10 12 13 14 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 165 } } }