PC-Compounds ::= { { id { id cid 60492126 }, 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, 46, 47, 48, 49 }, element { s, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 18, 19, 20, 20, 20, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 17, 19, 10, 28, 21, 25, 9, 17, 17, 21, 37, 16, 25, 40, 9, 10, 11, 19, 13, 12, 29, 14, 20, 14, 30, 31, 18, 21, 22, 18, 23, 32, 33, 34, 35, 36, 24, 38, 24, 39, 41, 26, 27, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -6098, 10, -4 }, { -36665, 10, -4 }, { 3686, 10, -4 }, { 44561, 10, -4 }, { -16574, 10, -4 }, { 7327, 10, -4 }, { 57972, 10, -4 }, { -40494, 10, -4 }, { -26817, 10, -4 }, { -4502, 10, -3 }, { -49272, 10, -4 }, { -62578, 10, -4 }, { -58325, 10, -4 }, { -67103, 10, -4 }, { 25747, 10, -4 }, { 48685, 10, -4 }, { -5206, 10, -4 }, { 35027, 10, -4 }, { -23093, 10, -4 }, { -71972, 10, -4 }, { 11189, 10, -4 }, { 30122, 10, -4 }, { 53061, 10, -4 }, { 43779, 10, -4 }, { 55517, 10, -4 }, { 68524, 10, -4 }, { 66283, 10, -4 }, { -42264, 10, -4 }, { -45994, 10, -4 }, { -62587, 10, -4 }, { -77452, 10, -4 }, { 31317, 10, -4 }, { -29114, 10, -4 }, { -7579, 10, -3 }, { -66963, 10, -4 }, { -80482, 10, -4 }, { 14485, 10, -4 }, { 23053, 10, -4 }, { 63674, 10, -4 }, { 6773, 10, -3 }, { 47188, 10, -4 }, { 74136, 10, -4 }, { 74462, 10, -4 }, { 60513, 10, -4 }, { 75865, 10, -4 }, { 60784, 10, -4 }, { -34232, 10, -4 }, { -45663, 10, -4 }, { -5009, 10, -3 } }, y { { -20666, 10, -4 }, { 18052, 10, -4 }, { 21354, 10, -4 }, { -21355, 10, -4 }, { 247, 10, -4 }, { 391, 10, -4 }, { -2029, 10, -4 }, { -5504, 10, -4 }, { -86, 10, -2 }, { 769, 10, -3 }, { -15894, 10, -4 }, { -1309, 10, -3 }, { 10495, 10, -4 }, { 105, 10, -4 }, { 15958, 10, -4 }, { 8379, 10, -4 }, { -5062, 10, -4 }, { 5551, 10, -4 }, { -20467, 10, -4 }, { -24197, 10, -4 }, { 12954, 10, -4 }, { 29194, 10, -4 }, { 21614, 10, -4 }, { 32021, 10, -4 }, { -15845, 10, -4 }, { -23735, 10, -4 }, { -38723, 10, -4 }, { 3116, 10, -3 }, { -26261, 10, -4 }, { 20463, 10, -4 }, { 2413, 10, -4 }, { -4531, 10, -4 }, { -28841, 10, -4 }, { -28739, 10, -4 }, { -31913, 10, -4 }, { -20626, 10, -4 }, { -5531, 10, -4 }, { 37443, 10, -4 }, { 23966, 10, -4 }, { 866, 10, -4 }, { 42325, 10, -4 }, { -21399, 10, -4 }, { -204, 10, -2 }, { -42357, 10, -4 }, { -44006, 10, -4 }, { -41335, 10, -4 }, { 38134, 10, -4 }, { 33885, 10, -4 }, { 324, 10, -2 } }, z { { -12238, 10, -4 }, { -3739, 10, -4 }, { 5894, 10, -4 }, { 2101, 10, -4 }, { -123, 10, -3 }, { -4259, 10, -4 }, { 1338, 10, -4 }, { -79, 10, -3 }, { -3984, 10, -4 }, { -767, 10, -4 }, { 2298, 10, -4 }, { 5409, 10, -4 }, { 2347, 10, -4 }, { 5435, 10, -4 }, { 856, 10, -4 }, { 1009, 10, -4 }, { -5154, 10, -4 }, { 1185, 10, -4 }, { -9943, 10, -4 }, { 8703, 10, -4 }, { 1043, 10, -4 }, { 354, 10, -4 }, { 507, 10, -4 }, { 178, 10, -4 }, { 1848, 10, -4 }, { 2069, 10, -4 }, { 2969, 10, -4 }, { -3438, 10, -4 }, { 2533, 10, -4 }, { 2575, 10, -4 }, { 7824, 10, -4 }, { 2081, 10, -4 }, { -13185, 10, -4 }, { -494, 10, -4 }, { 14649, 10, -4 }, { 14602, 10, -4 }, { -8362, 10, -4 }, { 39, 10, -4 }, { 363, 10, -4 }, { 118, 10, -3 }, { -226, 10, -4 }, { -705, 10, -3 }, { 10656, 10, -4 }, { -5599, 10, -4 }, { 3125, 10, -4 }, { 1207, 10, -3 }, { -6043, 10, -4 }, { 6612, 10, -4 }, { -11001, 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 "039B095E0000000A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 847725, 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 { 45671, 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 { "10411042 1 18266177237476489978", "11135926 11 18267289006772247580", "11578080 2 16589973933816100319", "11672396 167 18411128117902063183", "117089 54 17840598003208583286", "11756154 67 18195812852453235366", "12107183 9 18342738473199690506", "12596602 18 17822284743235034633", "12788726 201 17417824945186375744", "13073987 5 18412262856692858160", "13533116 47 18411138073835702040", "1361 4 18337111279736244771", "13782708 43 18040995137433606363", "13785724 45 18127701426858851838", "14341114 176 18261675973546339985", "14400156 162 18261965072469953051", "14415360 78 17397537607604643485", "14420673 8 18336828585004704398", "14933364 13 18409732901933105577", "15183329 4 18202282528187278284", "15250474 111 18056746848978431374", "16120349 21 18127132970714398656", "17844677 252 18409735062127471684", "1813 80 17022897969481350484", "19611394 137 17972610046478983787", "1979834 28 17489590026936185094", "21130935 74 18411703227044393731", "21267235 1 18412548683183258334", "21279426 13 18337668612130762804", "21315764 268 18410007775661562317", "23569943 247 17823973446692131346", "3004659 81 18412548721774589116", "350125 39 18341614841183558965", "3680242 22 18343026588269797650", "4073 2 18116717524529087882", "4144715 1 18260555545242969609", "4197921 191 18338523039792209769", "5104073 3 18344148098393120745", "54039377 194 18336549301627450798", "6299153 45 18271251525533178433", "9996256 80 18271526515584012447" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54753, 10, -2 }, { 2074, 10, -2 }, { 408, 10, -2 }, { 81, 10, -2 }, { 84, 10, -2 }, { 6, 10, -2 }, { -9, 10, -2 }, { 1029, 10, -2 }, { 49, 10, -1 }, { -555, 10, -2 }, { 9, 10, -2 }, { 49, 10, -2 }, { 29, 10, -2 }, { 17, 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 { 1164812, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3071, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 10, 17, 3, 27, 54, 79, 33, 74, 41, 19, 24, 53, 48, 42, 25, 84, 20, 36, 16, 68, 57, 72, 31, 40, 83, 26, 86, 81, 28, 45, 37, 80, 29, 23, 43, 21, 56, 87, 18, 30, 1, 61, 11, 49, 58, 2, 65, 77, 55, 78, 6, 71, 64, 39, 38, 47, 76, 69, 46, 60, 51, 13, 8, 52, 5, 44, 34, 75, 70, 66, 85, 22, 59, 7, 32, 9, 50, 12, 73, 35, 62, 67, 15, 82, 4, 14, 63 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 0.08", "11 -0.15", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.09", "16 0.12", "17 0.44", "18 -0.15", "19 -0.11", "2 -0.36", "20 0.14", "21 0.54", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.57", "26 0.06", "28 0.28", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "41 0.15", "5 -0.57", "6 -0.49", "7 -0.55", "8 0.05", "9 0.17" } }, { 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 { 8, 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 { "9", "1 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "5 1 5 9 17 19 rings", "6 15 16 18 22 23 24 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 28, 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 9 } } }