PC-Compounds ::= { { id { id cid 24980759 }, 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 }, element { f, f, f, o, o, o, o, n, n, 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 }, charge { { aid 6, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 15, 15, 15, 17, 19, 16, 9, 9, 12, 14, 16, 26, 11, 12, 15, 27, 13, 28, 29, 30, 31, 14, 32, 33, 34, 35, 17, 18, 20, 36, 20, 21, 37, 22, 23, 24, 38, 25, 39, 26, 40, 26, 41 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 15, below 27, 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, 40, 41 }, conformers { { x { { 29638, 10, -4 }, { 9053, 10, -4 }, { 20166, 10, -4 }, { 293, 10, -3 }, { 30964, 10, -4 }, { -65601, 10, -4 }, { -5434, 10, -3 }, { 32471, 10, -4 }, { -54933, 10, -4 }, { 26183, 10, -4 }, { 39857, 10, -4 }, { 27063, 10, -4 }, { 45357, 10, -4 }, { 45655, 10, -4 }, { 21141, 10, -4 }, { 26287, 10, -4 }, { 12988, 10, -4 }, { 8414, 10, -4 }, { -8188, 10, -4 }, { -5339, 10, -4 }, { -2008, 10, -3 }, { -32049, 10, -4 }, { -19658, 10, -4 }, { -43597, 10, -4 }, { -31205, 10, -4 }, { -43174, 10, -4 }, { 19016, 10, -4 }, { 47009, 10, -4 }, { 38994, 10, -4 }, { 33936, 10, -4 }, { 17348, 10, -4 }, { 39027, 10, -4 }, { 55434, 10, -4 }, { 48994, 10, -4 }, { 52734, 10, -4 }, { 14236, 10, -4 }, { -12183, 10, -4 }, { -32696, 10, -4 }, { -10521, 10, -4 }, { -52745, 10, -4 }, { -30506, 10, -4 } }, y { { -28727, 10, -4 }, { -23738, 10, -4 }, { -38277, 10, -4 }, { 14434, 10, -4 }, { 29461, 10, -4 }, { -8106, 10, -4 }, { -21479, 10, -4 }, { 8219, 10, -4 }, { -11529, 10, -4 }, { -15623, 10, -4 }, { -19193, 10, -4 }, { -2402, 10, -4 }, { -7658, 10, -4 }, { 5365, 10, -4 }, { -26857, 10, -4 }, { 20446, 10, -4 }, { 22902, 10, -4 }, { 32598, 10, -4 }, { 18772, 10, -4 }, { 29916, 10, -4 }, { 11072, 10, -4 }, { 14678, 10, -4 }, { -25, 10, -4 }, { 7185, 10, -4 }, { -7518, 10, -4 }, { -3913, 10, -4 }, { -14357, 10, -4 }, { -21543, 10, -4 }, { -28154, 10, -4 }, { -3369, 10, -4 }, { 246, 10, -4 }, { -6363, 10, -4 }, { -10102, 10, -4 }, { 13562, 10, -4 }, { 4631, 10, -4 }, { 4061, 10, -3 }, { 35523, 10, -4 }, { 23268, 10, -4 }, { -3161, 10, -4 }, { 10287, 10, -4 }, { -16103, 10, -4 } }, z { { -18087, 10, -4 }, { -12794, 10, -4 }, { -891, 10, -4 }, { 2422, 10, -4 }, { 11658, 10, -4 }, { -598, 10, -4 }, { 12678, 10, -4 }, { 2009, 10, -4 }, { 5055, 10, -4 }, { 1146, 10, -4 }, { 7202, 10, -4 }, { -6588, 10, -4 }, { 1561, 10, -3 }, { 7658, 10, -4 }, { -7871, 10, -4 }, { 4719, 10, -4 }, { -1005, 10, -4 }, { -9622, 10, -4 }, { -4077, 10, -4 }, { -11618, 10, -4 }, { -1752, 10, -4 }, { -794, 10, -3 }, { 6687, 10, -4 }, { -5689, 10, -4 }, { 8939, 10, -4 }, { 2751, 10, -4 }, { 9372, 10, -4 }, { -783, 10, -4 }, { 13457, 10, -4 }, { -15091, 10, -4 }, { -10783, 10, -4 }, { 24479, 10, -4 }, { 19145, 10, -4 }, { 14097, 10, -4 }, { -681, 10, -4 }, { -13946, 10, -4 }, { -17825, 10, -4 }, { -14567, 10, -4 }, { 11676, 10, -4 }, { -10676, 10, -4 }, { 15572, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017D2D1700000001" }, { 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 { 583812, 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 { 4068, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "108634 29 17968104126609339986", "114674 6 18408609157946981954", "11828532 37 17241333615724908027", "12363563 72 18113907017757250456", "12553582 1 18263945262076503392", "12596602 18 16415189122385888579", "13140716 1 18269545208388840434", "13150687 139 17899160449187816516", "13402501 40 18334856112752309546", "13533116 47 18201725076535748769", "13583140 156 17203032016059225201", "13911882 115 18200308802416764822", "14251740 57 18131079211993221135", "14681488 357 18201171956992731390", "14863182 85 18263933296461433292", "14866123 147 17832983845924295281", "15352361 1 18261108556425997889", "15422964 175 18336544928184620812", "15635459 17 18407764728679281843", "15927050 60 17691128562439569932", "17818456 19 17843986757868339353", "19301679 30 18189628292988906809", "1979834 28 18343865541010648682", "19930381 70 18336828581100075339", "20403669 9 18260547814333478755", "20645477 70 18335700571921113752", "21033650 10 16154264992898556845", "21197605 99 18123754420216715795", "21285901 2 17967808366898430757", "21315764 371 16772643633656872638", "21344244 181 17916324852294140948", "22224240 67 18058159704229587608", "23428019 142 14888801584014166071", "23559900 14 18334569105916257100", "23572383 38 18262226747198717071", "25222932 49 17896028996088132146", "3004659 81 17603300449595837984", "3117164 225 18055934099579839481", "338550 245 18122626325681298663", "3421961 26 18409729573259585249", "463206 1 18198057182870406311", "465052 167 18261108603892034992", "49967989 163 16184414460921723230", "5104073 3 18411418419263050825", "5309563 4 18410011026713830709", "6823239 73 18198627618988754286", "9709674 26 18050279276517112764" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47981, 10, -2 }, { 1132, 10, -2 }, { 412, 10, -2 }, { 122, 10, -2 }, { 1332, 10, -2 }, { 23, 10, -2 }, { -11, 10, -2 }, { 677, 10, -2 }, { 34, 10, -1 }, { -283, 10, -2 }, { -11, 10, -1 }, { -69, 10, -2 }, { 37, 10, -2 }, { 196, 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 { 104107, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2636, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 61, 52, 7, 8, 107, 10, 68, 66, 12, 55, 2, 96, 18, 4, 56, 38, 99, 106, 40, 37, 27, 80, 95, 77, 85, 15, 69, 94, 103, 97, 57, 17, 105, 78, 28, 74, 20, 90, 83, 46, 98, 54, 3, 43, 33, 45, 36, 86, 11, 51, 72, 42, 102, 59, 16, 104, 108, 29, 47, 67, 76, 9, 93, 100, 13, 79, 63, 48, 49, 41, 34, 14, 32, 6, 82, 81, 44, 53, 21, 24, 30, 88, 35, 5, 19, 84, 89, 70, 73, 58, 71, 50, 91, 101, 75, 26, 65, 64, 92, 25, 87, 62, 60, 39, 23, 22 } } } } }, 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 { "29", "1 -0.34", "12 0.3", "14 0.3", "15 1.02", "16 0.71", "17 0.05", "18 -0.15", "19 0.09", "2 -0.34", "20 -0.15", "21 0.05", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.13", "3 -0.34", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.28", "40 0.15", "41 0.15", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.66", "9 0.91" } }, { 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 { 62, 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 6 acceptor", "1 6 anion", "1 7 acceptor", "5 4 17 18 19 20 rings", "6 21 22 23 24 25 26 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 26, 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 } } }