PC-Compounds ::= { { id { id cid 53299582 }, 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 }, element { cl, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 22, 19, 24, 13, 7, 13, 33, 11, 14, 14, 41, 42, 10, 30, 31, 12, 13, 14, 11, 12, 17, 15, 16, 18, 32, 20, 34, 21, 35, 22, 36, 23, 37, 20, 21, 38, 39, 23, 40, 25, 26, 27, 43, 28, 44, 29, 45, 29, 46, 47 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -87792, 10, -4 }, { 54061, 10, -4 }, { -12867, 10, -4 }, { -626, 10, -3 }, { -31106, 10, -4 }, { -8178, 10, -4 }, { 4215, 10, -4 }, { -24524, 10, -4 }, { -4787, 10, -3 }, { 17459, 10, -4 }, { -44008, 10, -4 }, { -37829, 10, -4 }, { -14212, 10, -4 }, { -2172, 10, -3 }, { 24686, 10, -4 }, { 22531, 10, -4 }, { -61433, 10, -4 }, { -53988, 10, -4 }, { 42061, 10, -4 }, { 36988, 10, -4 }, { 34833, 10, -4 }, { -71204, 10, -4 }, { -67473, 10, -4 }, { 56491, 10, -4 }, { 4666, 10, -3 }, { 68768, 10, -4 }, { 49107, 10, -4 }, { 71217, 10, -4 }, { 61385, 10, -4 }, { 1332, 10, -4 }, { 4889, 10, -4 }, { -40468, 10, -4 }, { -7839, 10, -4 }, { 2085, 10, -3 }, { 16998, 10, -4 }, { -64319, 10, -4 }, { -51323, 10, -4 }, { 42504, 10, -4 }, { 38731, 10, -4 }, { -74928, 10, -4 }, { -6421, 10, -4 }, { -982, 10, -4 }, { 3709, 10, -3 }, { 7646, 10, -3 }, { 41471, 10, -4 }, { 80777, 10, -4 }, { 63295, 10, -4 } }, y { { 2911, 10, -4 }, { -7497, 10, -4 }, { -22629, 10, -4 }, { -18521, 10, -4 }, { 16863, 10, -4 }, { 10911, 10, -4 }, { -28469, 10, -4 }, { -6012, 10, -4 }, { 225, 10, -4 }, { -22899, 10, -4 }, { 13458, 10, -4 }, { -949, 10, -3 }, { -16227, 10, -4 }, { 7187, 10, -4 }, { -14578, 10, -4 }, { -26045, 10, -4 }, { -2974, 10, -4 }, { 23106, 10, -4 }, { -12553, 10, -4 }, { -9405, 10, -4 }, { -20872, 10, -4 }, { 6873, 10, -4 }, { 19928, 10, -4 }, { 5929, 10, -4 }, { 15406, 10, -4 }, { 9974, 10, -4 }, { 28929, 10, -4 }, { 23496, 10, -4 }, { 32973, 10, -4 }, { -37034, 10, -4 }, { -32079, 10, -4 }, { -19802, 10, -4 }, { -1293, 10, -3 }, { -12094, 10, -4 }, { -32499, 10, -4 }, { -13214, 10, -4 }, { 33406, 10, -4 }, { -3136, 10, -4 }, { -23349, 10, -4 }, { 27783, 10, -4 }, { 20651, 10, -4 }, { 5824, 10, -4 }, { 12558, 10, -4 }, { 2634, 10, -4 }, { 36315, 10, -4 }, { 26646, 10, -4 }, { 43503, 10, -4 } }, z { { 4226, 10, -4 }, { 644, 10, -3 }, { 12331, 10, -4 }, { -9513, 10, -4 }, { -345, 10, -3 }, { -4214, 10, -4 }, { -9996, 10, -4 }, { 592, 10, -4 }, { 1336, 10, -4 }, { -5636, 10, -4 }, { -166, 10, -3 }, { 2432, 10, -4 }, { 1764, 10, -4 }, { -2304, 10, -4 }, { -14184, 10, -4 }, { 6972, 10, -4 }, { 3143, 10, -4 }, { -2748, 10, -4 }, { 2479, 10, -4 }, { -10128, 10, -4 }, { 11029, 10, -4 }, { 2, 10, -1 }, { -951, 10, -4 }, { 4066, 10, -4 }, { 6913, 10, -4 }, { -1172, 10, -4 }, { 4518, 10, -4 }, { -3565, 10, -4 }, { -72, 10, -3 }, { -3794, 10, -4 }, { -20322, 10, -4 }, { 4715, 10, -4 }, { -1785, 10, -3 }, { -24045, 10, -4 }, { 13742, 10, -4 }, { 5454, 10, -4 }, { -505, 10, -3 }, { -17084, 10, -4 }, { 20864, 10, -4 }, { -1893, 10, -4 }, { -636, 10, -3 }, { 772, 10, -4 }, { 11203, 10, -4 }, { -3411, 10, -4 }, { 6779, 10, -4 }, { -7642, 10, -4 }, { -2574, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D497E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1002538, 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 { 50779, 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 18333734624051088987", "10673678 19 18343866627953885554", "10835480 77 18265609893249610573", "11273773 38 18337955705426440988", "11374522 155 18335145331988442277", "11578821 258 18270118982357537897", "11828042 53 17036988469245038460", "11991303 11 17131827698578242775", "12633257 1 15791733057416472886", "12788726 201 17703793574528000296", "12925494 130 18337950220235726328", "13402501 40 18411980269525177184", "13911987 19 17561086908223846651", "14142895 15 18341610452169724119", "14168556 18 18338518651247990147", "14565420 104 18260263040943873498", "14739800 52 18187357680016185371", "14849402 71 18343587352581329297", "15183329 4 17988927773101446073", "15198563 99 17551789652811866606", "15419008 145 18116137884697082656", "15475509 35 11314306174873956350", "15510800 12 11531025367069863632", "15890870 6 18413109485547517092", "15979999 66 17625833665134871062", "16728300 4 8573895436572066504", "16728433 110 18337111169681467653", "16760501 71 18409448093903342300", "16992610 120 18115885139331680396", "16993089 31 13110674026096865021", "18393751 57 18333730217441660095", "19302320 297 18260826055949661792", "20058555 10 18410572860239973301", "20511986 3 17604424095146133387", "20691028 202 18266175222725540460", "21315764 119 11743833668976485883", "21315764 268 18189893119575255342", "21521721 280 18341338808347183211", "21585481 104 13901916608609512747", "21585482 57 18339913905485362525", "21641784 216 15984826987046323491", "21987483 16 18040156206674274587", "23559900 14 18051978017693107223", "24771293 8 18408888430270056181", "25223398 141 16055734616929388366", "2838139 119 18342171224374396166", "3246875 12 18409731777036744051", "3411729 13 18409166605994042572", "3472631 163 18343582941011287774", "34797466 226 17988929921043750367", "3627633 1 17620752125664866334", "394071 54 18342748398563533249", "4073 2 18114185271524443634", "4093350 32 17418099780027420109", "4169191 19 18342176636139164721", "4258327 124 18202282533173354911", "444735 82 18409452449559895429", "5104073 3 18189343373000187795", "5109719 28 18412553098008471961", "54039377 194 8430326749204702120", "5718773 13 9295298231254230024", "59682541 35 18187092767403721019", "59682541 52 16702035149659497860", "6438161 24 9079115540212927684", "7808743 9 18341608278631942122", "7970288 3 8935005867265482884", "9849439 229 18261398883836720926" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57199, 10, -2 }, { 2284, 10, -2 }, { 361, 10, -2 }, { 96, 10, -2 }, { 1464, 10, -2 }, { 47, 10, -2 }, { 5, 10, -2 }, { 1872, 10, -2 }, { -233, 10, -2 }, { -489, 10, -2 }, { 9, 10, -2 }, { -58, 10, -2 }, { -47, 10, -2 }, { 37, 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 { 1255898, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3089, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 104, 42, 49, 73, 39, 40, 20, 100, 57, 53, 13, 3, 27, 5, 65, 28, 91, 82, 36, 103, 64, 87, 33, 55, 11, 71, 25, 4, 59, 38, 92, 35, 95, 18, 78, 75, 98, 47, 62, 77, 50, 14, 8, 46, 89, 37, 81, 76, 24, 52, 66, 26, 9, 23, 30, 21, 41, 99, 34, 72, 58, 44, 61, 69, 10, 67, 17, 85, 80, 63, 6, 2, 101, 79, 19, 83, 97, 12, 86, 84, 16, 68, 96, 94, 60, 7, 15, 48, 31, 102, 70, 90, 22, 45, 56, 54, 51, 43, 74, 32, 93, 29, 88 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.18", "10 -0.14", "11 0.31", "12 -0.15", "13 0.54", "14 0.41", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.17", "20 -0.15", "21 -0.15", "22 0.18", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.4", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.62", "6 -0.9", "7 0.44", "8 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 { 6, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 cation", "1 6 donor", "6 10 15 16 19 20 21 rings", "6 24 25 26 27 28 29 rings", "6 5 8 9 11 12 14 rings", "6 9 11 17 18 22 23 rings" } } }, count { heavy-atom 29, 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 7 } } }