PC-Compounds ::= { { id { id cid 61116909 }, 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 }, element { s, f, o, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 16, 21, 17, 8, 6, 8, 10, 18, 34, 35, 7, 22, 23, 11, 12, 9, 13, 17, 24, 25, 26, 14, 27, 15, 28, 18, 29, 16, 30, 16, 31, 19, 20, 20, 32, 33, 36, 37, 38 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { -58379, 10, -4 }, { 10199, 10, -4 }, { 928, 10, -3 }, { 4014, 10, -4 }, { 59623, 10, -4 }, { -789, 10, -3 }, { -20371, 10, -4 }, { 11771, 10, -4 }, { 23397, 10, -4 }, { 7327, 10, -4 }, { -292, 10, -2 }, { -23137, 10, -4 }, { 35852, 10, -4 }, { -40797, 10, -4 }, { -34733, 10, -4 }, { -43564, 10, -4 }, { 22119, 10, -4 }, { 47028, 10, -4 }, { 33293, 10, -4 }, { 45747, 10, -4 }, { -51579, 10, -4 }, { -6745, 10, -4 }, { -8533, 10, -4 }, { -1022, 10, -4 }, { 16333, 10, -4 }, { 8787, 10, -4 }, { -27154, 10, -4 }, { -16456, 10, -4 }, { 36837, 10, -4 }, { -47556, 10, -4 }, { -36729, 10, -4 }, { 32292, 10, -4 }, { 54379, 10, -4 }, { 67726, 10, -4 }, { 60558, 10, -4 }, { -59742, 10, -4 }, { -44509, 10, -4 }, { -46547, 10, -4 } }, y { { 11808, 10, -4 }, { 1972, 10, -3 }, { -7461, 10, -4 }, { -1413, 10, -3 }, { -5127, 10, -4 }, { -21825, 10, -4 }, { -13509, 10, -4 }, { -7443, 10, -4 }, { 144, 10, -4 }, { -13834, 10, -4 }, { -15078, 10, -4 }, { -4215, 10, -4 }, { -6086, 10, -4 }, { -7355, 10, -4 }, { 3508, 10, -4 }, { 1937, 10, -4 }, { 13625, 10, -4 }, { 1166, 10, -4 }, { 20878, 10, -4 }, { 14648, 10, -4 }, { 28631, 10, -4 }, { -25589, 10, -4 }, { -30664, 10, -4 }, { -9369, 10, -4 }, { -817, 10, -3 }, { -24119, 10, -4 }, { -22269, 10, -4 }, { -2931, 10, -4 }, { -16601, 10, -4 }, { -8713, 10, -4 }, { 10621, 10, -4 }, { 31374, 10, -4 }, { 20408, 10, -4 }, { 123, 10, -4 }, { -14905, 10, -4 }, { 3575, 10, -3 }, { 29653, 10, -4 }, { 31033, 10, -4 } }, z { { -1411, 10, -4 }, { 586, 10, -4 }, { 19665, 10, -4 }, { -2111, 10, -4 }, { -2514, 10, -4 }, { 1445, 10, -4 }, { 75, 10, -3 }, { 7536, 10, -4 }, { 32, 10, -2 }, { -16288, 10, -4 }, { -9934, 10, -4 }, { 10776, 10, -4 }, { 2409, 10, -4 }, { -1059, 10, -3 }, { 10121, 10, -4 }, { -562, 10, -4 }, { -142, 10, -4 }, { -1724, 10, -4 }, { -4277, 10, -4 }, { -5068, 10, -4 }, { -1867, 10, -4 }, { 11688, 10, -4 }, { -5013, 10, -4 }, { -21769, 10, -4 }, { -18643, 10, -4 }, { -19737, 10, -4 }, { -17822, 10, -4 }, { 19235, 10, -4 }, { 5021, 10, -4 }, { -18997, 10, -4 }, { 18096, 10, -4 }, { -6878, 10, -4 }, { -8302, 10, -4 }, { -5524, 10, -4 }, { -107, 10, -4 }, { -3344, 10, -4 }, { -10146, 10, -4 }, { 7533, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03A491ED00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 704675, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30446, 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 { "10366900 7 16588575509132538891", "10447042 23 9655580673404235241", "10498660 4 18059853982822674297", "11089746 13 18334007302576061782", "11806522 49 10519992564660815002", "12107183 9 18191294992717115690", "12633257 1 17749936821722677627", "13103583 49 11675163614766842765", "13177829 73 18411133623838379992", "13402501 40 18334856083162883357", "14251751 18 11023817375979590777", "15183329 4 18412544297224856366", "15196674 1 18338517546459888244", "15238133 3 17313680256349813317", "17834072 32 18410294705309489981", "17834072 8 18413114970088703566", "18186145 218 17749665311629366498", "18335252 114 18339633439847513429", "19784866 170 15285627790125355398", "19784866 240 10807932683070664707", "20511986 3 17774711052881369578", "21033648 29 17096069373050854589", "21503847 285 18113899390159063628", "231179 274 18113894978889955978", "23227448 37 18413107277992070175", "23402539 116 18273212006215224926", "23402655 69 18336547222160925428", "23559900 14 17203036473986702658", "2838139 119 18410852149167721997", "335352 9 18409731751303558462", "3472631 163 18411135806351543325", "4325135 7 18272086115964135407", "439807 62 11023521624917197349", "474 4 18411419497230931811", "5104073 3 17896312683468229328", "57724786 102 17822301226855286940", "59682541 35 8502361201810815174", "59755656 520 17967250910334963339", "6328613 192 18262245512259474060", "633830 44 18040995197937447946", "7808743 9 18411415103716426953", "8272917 22 18336544932822654498" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41291, 10, -2 }, { 1259, 10, -2 }, { 237, 10, -2 }, { 116, 10, -2 }, { 15, 10, -1 }, { 106, 10, -2 }, { -1, 10, -1 }, { 673, 10, -2 }, { 173, 10, -2 }, { 136, 10, -2 }, { 41, 10, -2 }, { 27, 10, -2 }, { -38, 10, -2 }, { -47, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 861, 10, 0 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2396, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 27, 34, 56, 39, 8, 49, 90, 78, 77, 55, 64, 46, 79, 53, 24, 54, 9, 66, 22, 104, 59, 83, 11, 75, 48, 36, 107, 94, 84, 41, 88, 61, 80, 98, 29, 31, 95, 58, 7, 76, 23, 108, 63, 10, 96, 38, 73, 68, 51, 81, 28, 97, 12, 69, 52, 87, 85, 18, 109, 21, 65, 62, 100, 43, 67, 70, 13, 93, 82, 91, 105, 74, 102, 5, 32, 106, 44, 99, 14, 103, 4, 20, 17, 101, 71, 25, 89, 35, 45, 26, 40, 72, 30, 16, 47, 6, 42, 92, 57, 15, 37, 3, 60, 50, 2, 19, 86, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.33", "10 0.3", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.1", "17 0.19", "18 0.1", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.23", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.4", "35 0.4", "4 -0.66", "5 -0.9", "6 0.44", "7 -0.14", "8 0.54", "9 0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 21 hydrophobe", "1 3 acceptor", "1 5 cation", "1 5 donor", "6 7 11 12 14 15 16 rings", "6 9 13 17 18 19 20 rings" } } }, count { heavy-atom 21, 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 } } }