PC-Compounds ::= { { id { id cid 69496072 }, 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 { s, f, f, f, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 12, 14, 30, 30, 30, 16, 18, 31, 47, 31, 11, 14, 10, 15, 21, 17, 23, 12, 20, 22, 15, 25, 26, 16, 32, 33, 34, 18, 35, 27, 20, 24, 30, 36, 28, 37, 24, 38, 29, 39, 40, 31, 41, 42, 28, 43, 29, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -27524, 10, -4 }, { -84418, 10, -4 }, { -72287, 10, -4 }, { -82935, 10, -4 }, { 59, 10, -4 }, { 54654, 10, -4 }, { 52796, 10, -4 }, { -32179, 10, -4 }, { 48153, 10, -4 }, { 36307, 10, -4 }, { -42766, 10, -4 }, { -41995, 10, -4 }, { 58768, 10, -4 }, { -23634, 10, -4 }, { 47344, 10, -4 }, { -11126, 10, -4 }, { 23775, 10, -4 }, { 12351, 10, -4 }, { -63853, 10, -4 }, { -53905, 10, -4 }, { 60389, 10, -4 }, { -51951, 10, -4 }, { 37415, 10, -4 }, { -62868, 10, -4 }, { 57914, 10, -4 }, { 71005, 10, -4 }, { 13458, 10, -4 }, { 71815, 10, -4 }, { 25991, 10, -4 }, { -75619, 10, -4 }, { 54866, 10, -4 }, { 38031, 10, -4 }, { -10263, 10, -4 }, { -1182, 10, -3 }, { 2251, 10, -3 }, { -54684, 10, -4 }, { 61447, 10, -4 }, { -51246, 10, -4 }, { 46918, 10, -4 }, { -70572, 10, -4 }, { 67396, 10, -4 }, { 50112, 10, -4 }, { 79974, 10, -4 }, { 5048, 10, -4 }, { 8133, 10, -3 }, { 26853, 10, -4 }, { 52674, 10, -4 } }, y { { 9242, 10, -4 }, { -19535, 10, -4 }, { -21656, 10, -4 }, { -3133, 10, -4 }, { 13407, 10, -4 }, { -49789, 10, -4 }, { -33105, 10, -4 }, { 11638, 10, -4 }, { 8305, 10, -4 }, { 16604, 10, -4 }, { 4464, 10, -4 }, { 214, 10, -3 }, { -13144, 10, -4 }, { 14644, 10, -4 }, { -5146, 10, -4 }, { 22249, 10, -4 }, { 10952, 10, -4 }, { 18951, 10, -4 }, { -7614, 10, -4 }, { -522, 10, -4 }, { 1376, 10, -3 }, { -4974, 10, -4 }, { 30255, 10, -4 }, { -98, 10, -2 }, { -27525, 10, -4 }, { -7689, 10, -4 }, { 32602, 10, -4 }, { 5765, 10, -4 }, { 38254, 10, -4 }, { -12865, 10, -4 }, { -36736, 10, -4 }, { -9637, 10, -4 }, { 29995, 10, -4 }, { 2696, 10, -3 }, { 428, 10, -4 }, { 1182, 10, -4 }, { 24094, 10, -4 }, { -6718, 10, -4 }, { 35041, 10, -4 }, { -15307, 10, -4 }, { -30721, 10, -4 }, { -28911, 10, -4 }, { -13819, 10, -4 }, { 39437, 10, -4 }, { 9988, 10, -4 }, { 48873, 10, -4 }, { -55747, 10, -4 } }, z { { -19571, 10, -4 }, { 129, 10, -4 }, { 18049, 10, -4 }, { 14324, 10, -4 }, { -2143, 10, -4 }, { 1299, 10, -4 }, { -13987, 10, -4 }, { 5685, 10, -4 }, { 1973, 10, -4 }, { 2272, 10, -4 }, { 31, 10, -3 }, { -13455, 10, -4 }, { 5291, 10, -4 }, { -3815, 10, -4 }, { 5575, 10, -4 }, { -1693, 10, -4 }, { -92, 10, -4 }, { 189, 10, -4 }, { 616, 10, -4 }, { 741, 10, -3 }, { -1914, 10, -4 }, { -20344, 10, -4 }, { 4919, 10, -4 }, { -13082, 10, -4 }, { 9157, 10, -4 }, { 1404, 10, -4 }, { 2836, 10, -4 }, { -2196, 10, -4 }, { 5198, 10, -4 }, { 8145, 10, -4 }, { -249, 10, -3 }, { 8934, 10, -4 }, { -9426, 10, -4 }, { 8201, 10, -4 }, { -25, 10, -2 }, { 18115, 10, -4 }, { -5098, 10, -4 }, { -31037, 10, -4 }, { 712, 10, -3 }, { -18423, 10, -4 }, { 13649, 10, -4 }, { 16739, 10, -4 }, { 1107, 10, -4 }, { 32, 10, -2 }, { -5293, 10, -4 }, { 7321, 10, -4 }, { -6239, 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 "04246D0800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 807798, 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 { 45803, 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 12751242527440068565", "10075450 59 17630056961831645815", "10168742 298 16298383583443164307", "10280341 67 14404368092099764835", "10740516 88 17678471968618845171", "11103572 155 18337955563312016905", "11408170 108 18335703884702272115", "11409948 35 18410289204178972899", "11478447 30 17616245888912011190", "11578821 258 8934462704929131563", "117089 54 18196936565953218558", "11963148 33 18340476795462982486", "11973864 118 17541661609128086746", "12342043 65 18260541225643338941", "12422481 6 16844153538646237004", "13008946 335 17698706328449842952", "13008946 62 17030523284510905580", "13533116 47 18341327902623832928", "13553639 21 18048604711576820130", "13553644 42 17969491629333582107", "13668630 136 17967810578769528001", "13673619 4 18259701224672089485", "13685833 64 18335983150746805897", "13751561 76 18270977786136173910", "13782708 43 18113891646085057253", "13911852 28 18340761530066325012", "14556957 393 13262670409850833055", "14598715 104 13254807807001651387", "15320294 125 17561363993928610829", "15352257 5 18259984911619630803", "15467298 65 17913475002968589151", "15475509 35 18201992232165529728", "15510800 12 18261110751602731378", "1577012 14 17345756433669076669", "16067689 302 18334862748952126979", "17134984 74 17603579730218482520", "17492 89 18051970321991667158", "19246450 95 17916878924545295569", "19301679 30 18201163131182830716", "19303781 99 18121765142359100670", "2026 5 17895184451526585578", "20691028 202 9367047966167889298", "21150785 3 15430312564010986757", "21197605 99 18412260611348134858", "21267235 1 18341614832615113268", "21344244 181 18040435520580302195", "21585482 310 18409451366679251166", "22149856 69 18343584019464960088", "229767 8 18054229826471182686", "2303208 19 17895467124820237613", "23522609 53 18197527132087988848", "23569914 152 17546124586441816333", "24771750 20 17898297349618789044", "2748736 6 8646470913534524622", "314194 84 18413385420064122496", "34797466 226 16805323344159732484", "3991529 202 18269007410112188355", "439807 62 18334011687785462021", "4461854 278 17775283876949391918", "44880568 143 16950556666704287085", "46194498 28 17603860131369687948", "50009960 94 17827900851510021282", "504579 68 13045938023610363745", "513202 73 18411132516328012493", "54039377 194 18413673509190197180", "57634706 306 10519987045818237501", "57676310 108 17559976338063054766", "6058803 2 16769560767063803685", "6201460 15 17832138325962483218", "7970288 3 18341602703573955460", "9831232 110 18260829289141534004", "9962374 69 18268417104647037797", "999808 66 18260267473665951447" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5974, 10, -1 }, { 2619, 10, -2 }, { 45, 10, -1 }, { 131, 10, -2 }, { 2742, 10, -2 }, { 301, 10, -2 }, { -37, 10, -2 }, { 2228, 10, -2 }, { 431, 10, -2 }, { -993, 10, -2 }, { 44, 10, -2 }, { 259, 10, -2 }, { 44, 10, -2 }, { 148, 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 { 1306709, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3292, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 67, 19, 77, 50, 21, 42, 107, 106, 147, 16, 91, 125, 40, 76, 104, 12, 84, 149, 32, 146, 95, 30, 25, 119, 140, 56, 22, 47, 121, 11, 88, 4, 141, 6, 133, 87, 24, 43, 126, 65, 27, 45, 86, 79, 150, 110, 153, 18, 48, 154, 26, 31, 139, 148, 90, 35, 78, 118, 132, 29, 64, 55, 109, 142, 103, 72, 58, 51, 46, 155, 93, 117, 49, 131, 41, 17, 108, 20, 151, 15, 128, 28, 73, 83, 102, 85, 60, 143, 111, 81, 127, 114, 97, 37, 112, 100, 113, 3, 116, 10, 23, 145, 120, 62, 144, 101, 105, 70, 39, 8, 92, 34, 71, 68, 44, 59, 137, 36, 129, 122, 99, 80, 94, 33, 61, 66, 89, 2, 52, 9, 138, 96, 75, 135, 57, 13, 130, 63, 152, 14, 69, 134, 136, 5, 82, 74, 115, 38, 54, 7, 53, 124, 98, 123 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.08", "11 0.23", "12 0.04", "13 -0.14", "14 0.2", "15 -0.15", "16 0.46", "17 -0.15", "18 0.08", "19 -0.14", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.2", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 1.16", "31 0.66", "32 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.5", "5 -0.36", "6 -0.65", "7 -0.57", "8 -0.57" } }, { 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 { 7, 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 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 6 7 31 anion", "5 1 8 11 12 14 rings", "6 10 17 18 23 27 29 rings", "6 11 12 19 20 22 24 rings", "6 9 13 15 21 26 28 rings" } } }, count { heavy-atom 31, 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 } } }