PC-Compounds ::= { { id { id cid 71167847 }, 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 }, element { f, f, f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 17, 17, 17, 19, 19, 19 }, aid2 { 18, 18, 18, 12, 18, 16, 19, 16, 8, 14, 16, 20, 10, 13, 10, 11, 12, 21, 17, 22, 23, 15, 15, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 14, bottom 16, below 20, 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 }, conformers { { x { { -34079, 10, -4 }, { -48978, 10, -4 }, { -41068, 10, -4 }, { -27719, 10, -4 }, { 48806, 10, -4 }, { 32771, 10, -4 }, { 26252, 10, -4 }, { 11792, 10, -4 }, { -6726, 10, -4 }, { 654, 10, -3 }, { -12186, 10, -4 }, { -14739, 10, -4 }, { 3779, 10, -4 }, { 28958, 10, -4 }, { -9486, 10, -4 }, { 35976, 10, -4 }, { -21068, 10, -4 }, { -37874, 10, -4 }, { 59048, 10, -4 }, { 28307, 10, -4 }, { 1275, 10, -3 }, { -17841, 10, -4 }, { -4006, 10, -4 }, { 7726, 10, -4 }, { 21676, 10, -4 }, { 38937, 10, -4 }, { 2846, 10, -3 }, { -15583, 10, -4 }, { -15587, 10, -4 }, { -24527, 10, -4 }, { -29901, 10, -4 }, { 68729, 10, -4 }, { 58013, 10, -4 }, { 58617, 10, -4 } }, y { { 5473, 10, -4 }, { -2156, 10, -4 }, { 18029, 10, -4 }, { 8, 10, -4 }, { 358, 10, -3 }, { -4767, 10, -4 }, { 6527, 10, -4 }, { 4728, 10, -4 }, { -9737, 10, -4 }, { -809, 10, -3 }, { -2353, 10, -3 }, { 1436, 10, -4 }, { 15901, 10, -4 }, { 49, 10, -3 }, { 14255, 10, -4 }, { 958, 10, -4 }, { -27714, 10, -4 }, { 5486, 10, -4 }, { -878, 10, -4 }, { 17307, 10, -4 }, { -16822, 10, -4 }, { -24179, 10, -4 }, { -30773, 10, -4 }, { 25952, 10, -4 }, { 4082, 10, -4 }, { 3202, 10, -4 }, { -10455, 10, -4 }, { 23052, 10, -4 }, { -27263, 10, -4 }, { -38002, 10, -4 }, { -21333, 10, -4 }, { 1822, 10, -4 }, { 4068, 10, -4 }, { -11753, 10, -4 } }, z { { 12461, 10, -4 }, { -1588, 10, -4 }, { -4331, 10, -4 }, { -8816, 10, -4 }, { 976, 10, -4 }, { -13293, 10, -4 }, { 7363, 10, -4 }, { 3039, 10, -4 }, { -2577, 10, -4 }, { 1406, 10, -4 }, { -4266, 10, -4 }, { -4928, 10, -4 }, { 686, 10, -4 }, { 21172, 10, -4 }, { -3297, 10, -4 }, { -2956, 10, -4 }, { 7415, 10, -4 }, { -495, 10, -4 }, { -7972, 10, -4 }, { 7913, 10, -4 }, { 3254, 10, -4 }, { -13644, 10, -4 }, { -5278, 10, -4 }, { 1895, 10, -4 }, { 28528, 10, -4 }, { 24785, 10, -4 }, { 20984, 10, -4 }, { -5166, 10, -4 }, { 16888, 10, -4 }, { 599, 10, -3 }, { 8342, 10, -4 }, { -3672, 10, -4 }, { -17677, 10, -4 }, { -9102, 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 "043DEF6700000001" }, { 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 { 477567, 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 { 25372, 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 { "11759241 127 12468644928003735082", "12011746 2 18408037425375809679", "12236239 1 17603303739798996116", "12403814 3 17168135737338043951", "12553582 1 18262502771587732840", "12788726 201 17916870097770090008", "13140716 1 18265040521586403993", "13538477 17 18040986367495185122", "13544592 145 18060137644064156966", "13583140 156 16660362601829942277", "13760787 19 17385438825736646547", "14115302 16 18335990834928127756", "14289901 80 15502372305400615941", "14386348 63 17989210356632860142", "14790565 3 18336835203539258476", "14911166 2 18412260640378567476", "14943859 89 18333733520181138322", "15048467 5 15213016038179695509", "15295992 7 17346042280805801035", "15309172 13 18409166584967592657", "15375358 24 17989204858921668886", "16945 1 18335405872755598109", "17802600 8 8574712395175433310", "17804303 29 18338797930836548689", "18186145 218 17774711004887695225", "19489759 90 11959735949554559542", "200 152 15267344015856927990", "20279233 1 17775010106890171750", "20602899 9 16128372705398080199", "20645476 183 17676487258928241818", "20645477 70 16988570074317186158", "20681677 155 18334292085141703706", "20871999 31 18262802998782119606", "21618674 57 17489590039356401722", "23175994 123 17346606300153272664", "23402539 116 18343014476219469268", "23493267 7 18334856134385564042", "23557571 272 18268157620530545598", "23559900 14 18342737438798335380", "23598291 2 17677900208700172212", "2748010 2 18050552234246458757", "293599 30 18337673018740912557", "4340502 62 16153716396725332129", "495365 180 16773218674502219466", "4990 188 17988925552481456180", "5104073 3 18339357591293564400", "59755656 215 18343579617238999991" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35158, 10, -2 }, { 951, 10, -2 }, { 192, 10, -2 }, { 117, 10, -2 }, { 591, 10, -2 }, { 116, 10, -2 }, { -47, 10, -2 }, { -125, 10, -2 }, { 131, 10, -2 }, { -215, 10, -2 }, { -8, 10, -2 }, { 88, 10, -2 }, { 8, 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 { 726006, 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 { 2038, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 28, 20, 24, 40, 14, 8, 48, 9, 47, 37, 43, 41, 36, 17, 45, 31, 49, 19, 22, 4, 42, 11, 7, 38, 34, 46, 16, 26, 21, 10, 44, 12, 3, 23, 33, 27, 39, 18, 35, 2, 30, 25, 13, 5, 29, 6, 32, 15 } } } } }, 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 { "20", "1 -0.34", "10 -0.15", "11 0.14", "12 0.08", "13 -0.15", "15 -0.15", "16 0.66", "18 1.3", "19 0.28", "2 -0.34", "21 0.15", "24 0.15", "28 0.15", "3 -0.34", "4 -0.36", "5 -0.43", "6 -0.57", "7 0.2", "8 -0.14", "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 { 6, 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 { "5", "1 14 hydrophobe", "1 17 hydrophobe", "1 4 acceptor", "1 6 acceptor", "6 8 9 10 12 13 15 rings" } } }, count { heavy-atom 19, 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 1 } } }