PC-Compounds ::= { { id { id cid 53316412 }, 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, 40, 41, 42, 43, 44, 45 }, element { f, f, f, o, o, n, n, n, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 26, 26, 29, 29, 29 }, aid2 { 28, 28, 28, 25, 29, 27, 7, 10, 13, 11, 30, 10, 17, 10, 11, 12, 15, 14, 16, 18, 19, 20, 21, 31, 32, 33, 17, 34, 35, 23, 36, 24, 37, 25, 38, 26, 39, 23, 24, 28, 40, 41, 27, 27, 42, 43, 44, 45 }, order { single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 9, lbottom 16, right 14, rtop 20, rbottom 21, parity same, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -77073, 10, -4 }, { -74269, 10, -4 }, { -75901, 10, -4 }, { 68847, 10, -4 }, { 72011, 10, -4 }, { -13817, 10, -4 }, { -741, 10, -3 }, { -4646, 10, -4 }, { 9825, 10, -4 }, { -3698, 10, -4 }, { 635, 10, -3 }, { 21692, 10, -4 }, { -27885, 10, -4 }, { 34183, 10, -4 }, { 14921, 10, -4 }, { 19554, 10, -4 }, { 7037, 10, -4 }, { -33525, 10, -4 }, { -36093, 10, -4 }, { 45525, 10, -4 }, { 3647, 10, -3 }, { -55584, 10, -4 }, { -47375, 10, -4 }, { -49942, 10, -4 }, { 58079, 10, -4 }, { 48868, 10, -4 }, { 6063, 10, -3 }, { -70391, 10, -4 }, { 73618, 10, -4 }, { -11939, 10, -4 }, { 8104, 10, -4 }, { 21386, 10, -4 }, { 18776, 10, -4 }, { 27366, 10, -4 }, { 5591, 10, -4 }, { -27446, 10, -4 }, { -31947, 10, -4 }, { 44627, 10, -4 }, { 32088, 10, -4 }, { -51575, 10, -4 }, { -56257, 10, -4 }, { 50952, 10, -4 }, { 66026, 10, -4 }, { 76892, 10, -4 }, { 82265, 10, -4 } }, y { { 8055, 10, -4 }, { -13502, 10, -4 }, { -2344, 10, -4 }, { -14043, 10, -4 }, { 13744, 10, -4 }, { 485, 10, -3 }, { 1679, 10, -3 }, { -17782, 10, -4 }, { 2373, 10, -4 }, { -48, 10, -2 }, { 15395, 10, -4 }, { -5786, 10, -4 }, { 3166, 10, -4 }, { -972, 10, -4 }, { 27541, 10, -4 }, { -20189, 10, -4 }, { -25085, 10, -4 }, { -8166, 10, -4 }, { 12837, 10, -4 }, { -10071, 10, -4 }, { 13374, 10, -4 }, { -152, 10, -4 }, { -9825, 10, -4 }, { 11177, 10, -4 }, { -5459, 10, -4 }, { 18348, 10, -4 }, { 9246, 10, -4 }, { -1925, 10, -4 }, { -16795, 10, -4 }, { 25687, 10, -4 }, { 36106, 10, -4 }, { 29027, 10, -4 }, { 2994, 10, -3 }, { -27611, 10, -4 }, { -35837, 10, -4 }, { -15748, 10, -4 }, { 21706, 10, -4 }, { -20831, 10, -4 }, { 18611, 10, -4 }, { -18692, 10, -4 }, { 18754, 10, -4 }, { 28736, 10, -4 }, { -21915, 10, -4 }, { -7652, 10, -4 }, { -23443, 10, -4 } }, z { { 6716, 10, -4 }, { 6311, 10, -4 }, { -1228, 10, -3 }, { 2408, 10, -4 }, { 3422, 10, -4 }, { -39, 10, -4 }, { -624, 10, -4 }, { -566, 10, -4 }, { -519, 10, -4 }, { -298, 10, -4 }, { -748, 10, -4 }, { -333, 10, -4 }, { 29, 10, -4 }, { 601, 10, -4 }, { -1189, 10, -4 }, { -891, 10, -4 }, { -969, 10, -4 }, { 5891, 10, -4 }, { -5772, 10, -4 }, { 1053, 10, -4 }, { 1169, 10, -4 }, { 152, 10, -4 }, { 5952, 10, -4 }, { -5711, 10, -4 }, { 198, 10, -3 }, { 2097, 10, -4 }, { 2573, 10, -4 }, { 211, 10, -4 }, { -10626, 10, -4 }, { 979, 10, -4 }, { 267, 10, -4 }, { 7485, 10, -4 }, { -11155, 10, -4 }, { -1506, 10, -4 }, { -1467, 10, -4 }, { 10725, 10, -4 }, { -10488, 10, -4 }, { 811, 10, -4 }, { -7103, 10, -4 }, { 10619, 10, -4 }, { -10274, 10, -4 }, { -279, 10, -4 }, { -16643, 10, -4 }, { -15698, 10, -4 }, { -9756, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8B3C00000001" }, { 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 { 1646174, 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 { 40708, 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 { "10 15 18261105318896415232", "10050765 1 18050849918408541512", "10299344 5 17989204854595027015", "10835480 77 18262791870886015205", "11135926 11 18340477894700297255", "11315181 36 18342459253808856153", "11578080 2 16445014315987520599", "11646440 116 18202566185023264696", "11719270 70 18411415098984129482", "11963148 33 18261104188830354523", "12107698 1 15985385586071019912", "12166972 35 18333734623809080572", "12236239 1 17775849017240466445", "12516196 113 18413669106141823665", "12838862 33 18339061770366565481", "13402501 40 18334012800455986401", "13533116 47 17775566417277801394", "13685833 64 18409449184777582241", "14170010 4 18409727391284472897", "14251764 18 18342739628372021177", "14790565 3 18410858754864541136", "14849402 71 18271809085277088065", "14933364 13 18408886234850495640", "14955137 171 18409451418477256148", "15131766 46 14403461110817752034", "15183329 4 15791732988016150372", "15196674 1 18410009957773148744", "15419008 47 17531237366421336925", "15461852 350 16558740210459920893", "15849732 13 18408040723551932278", "15927050 60 18260263070582000619", "18608769 82 18335985363551554483", "18681886 176 18340760537733512713", "19611394 137 18041855029316237139", "20028762 73 18202001027731369030", "21267235 1 18411985732923628548", "21521721 280 18272369806125781352", "21781051 124 18042143070638949522", "21792934 111 18340475708698768720", "22224240 67 18341326772978128146", "23559900 14 18335979891647213769", "23569917 315 18342183245477291718", "3004659 81 18113900451369394040", "3178227 256 18409739486381299145", "335352 9 18410857672764469286", "34797466 226 16415202304026122416", "350125 39 18410011074233004861", "3545911 37 18408040706519775091", "4073 2 17968382341547565346", "4093350 32 17274830124967427655", "4325135 7 18342173358720038727", "5104073 3 18189338974911537249", "5758199 1 18343866623627172459", "59755656 215 18261392230478750447", "6138700 20 18336548227278328642" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5483, 10, -1 }, { 2125, 10, -2 }, { 227, 10, -2 }, { 75, 10, -2 }, { 1302, 10, -2 }, { 13, 10, -2 }, { 8, 10, -2 }, { -23, 10, -1 }, { 26, 10, -2 }, { -221, 10, -2 }, { 9, 10, -2 }, { 24, 10, -2 }, { -7, 10, -2 }, { 101, 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 { 1218418, 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 { 2951, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.06.29" }, value ivec { 1 } } } } }, 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 { "37", "1 -0.34", "10 0.49", "11 -0.04", "13 0.1", "15 0.14", "16 -0.15", "17 0.02", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.09", "26 -0.14", "27 0.54", "28 1.16", "29 0.28", "3 -0.34", "30 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.15", "7 -0.5", "8 -0.62", "9 0.01" } }, { 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 { 34, 10, -1 } }, { 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "3 6 8 10 cation", "5 6 7 9 10 11 rings", "6 13 18 19 22 23 24 rings", "6 14 20 21 25 26 27 rings", "6 8 9 10 12 16 17 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }