PC-Compounds ::= { { id { id cid 44475984 }, 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 }, element { i, o, n, n, n, n, 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 }, isotope { { aid 1, value 125 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 19, 13, 7, 8, 9, 10, 13, 36, 14, 15, 16, 17, 10, 22, 23, 11, 24, 25, 12, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 14, 17, 16, 18, 19, 37, 20, 38, 21, 21, 39, 40 }, order { single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 9908, 10, -4 }, { -3046, 10, -4 }, { -162, 10, -3 }, { -8983, 10, -4 }, { -4574, 10, -4 }, { 3601, 10, -4 }, { 1159, 10, -4 }, { -2024, 10, -4 }, { 8417, 10, -4 }, { -11458, 10, -4 }, { -5574, 10, -4 }, { 22264, 10, -4 }, { -4878, 10, -4 }, { -2568, 10, -4 }, { -2488, 10, -4 }, { 1651, 10, -4 }, { 1461, 10, -4 }, { -4411, 10, -4 }, { 3716, 10, -4 }, { -2317, 10, -4 }, { 1763, 10, -4 }, { 9152, 10, -4 }, { 4487, 10, -4 }, { -10027, 10, -4 }, { 7117, 10, -4 }, { 8527, 10, -4 }, { 5869, 10, -4 }, { -19288, 10, -4 }, { -15444, 10, -4 }, { -812, 10, -3 }, { -14286, 10, -4 }, { 2739, 10, -4 }, { 2952, 10, -3 }, { 25517, 10, -4 }, { 23343, 10, -4 }, { -10184, 10, -4 }, { 3155, 10, -4 }, { -7612, 10, -4 }, { -3874, 10, -4 }, { 3362, 10, -4 } }, y { { -16395, 10, -4 }, { -19781, 10, -4 }, { 5913, 10, -4 }, { 2556, 10, -4 }, { 5426, 10, -4 }, { -15611, 10, -4 }, { 5802, 10, -4 }, { -7735, 10, -4 }, { 13824, 10, -4 }, { 2442, 10, -4 }, { -7795, 10, -4 }, { 7752, 10, -4 }, { -87, 10, -2 }, { -6916, 10, -4 }, { 7309, 10, -4 }, { -3344, 10, -4 }, { -17286, 10, -4 }, { 19883, 10, -4 }, { -1029, 10, -4 }, { 22093, 10, -4 }, { 11592, 10, -4 }, { -1226, 10, -4 }, { 15718, 10, -4 }, { -13305, 10, -4 }, { -13505, 10, -4 }, { 24032, 10, -4 }, { 15134, 10, -4 }, { 9863, 10, -4 }, { -7406, 10, -4 }, { -1799, 10, -3 }, { -1494, 10, -4 }, { -4574, 10, -4 }, { 14457, 10, -4 }, { 6708, 10, -4 }, { -1878, 10, -4 }, { 11364, 10, -4 }, { -27326, 10, -4 }, { 2821, 10, -3 }, { 31975, 10, -4 }, { 13445, 10, -4 } }, z { { -61646, 10, -4 }, { 10841, 10, -4 }, { 49076, 10, -4 }, { 12719, 10, -4 }, { -13715, 10, -4 }, { -29921, 10, -4 }, { 34772, 10, -4 }, { 54364, 10, -4 }, { 56224, 10, -4 }, { 26959, 10, -4 }, { 69136, 10, -4 }, { 54747, 10, -4 }, { 5445, 10, -4 }, { -8758, 10, -4 }, { -26864, 10, -4 }, { -3507, 10, -3 }, { -16746, 10, -4 }, { -32541, 10, -4 }, { -4865, 10, -3 }, { -46142, 10, -4 }, { -54231, 10, -4 }, { 32078, 10, -4 }, { 31404, 10, -4 }, { 49361, 10, -4 }, { 5257, 10, -3 }, { 52185, 10, -4 }, { 66793, 10, -4 }, { 28884, 10, -4 }, { 29568, 10, -4 }, { 72248, 10, -4 }, { 71238, 10, -4 }, { 75478, 10, -4 }, { 59513, 10, -4 }, { 4436, 10, -3 }, { 59813, 10, -4 }, { 7798, 10, -4 }, { -13045, 10, -4 }, { -26309, 10, -4 }, { -50361, 10, -4 }, { -64819, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.02" }, value sval "02A6A65000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 468653, 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 { 40637, 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 { "10591671 39 15885084841076993518", "10595046 47 15600227757872083427", "10670039 82 15599946261463104592", "10730089 173 15603042533477611205", "11315621 246 14955930596195744454", "11524674 6 13599255456651307198", "12166972 35 15668908756033547348", "12236239 1 15449641862225346712", "12390115 104 15898040442643400997", "12596602 18 15153830259138004209", "13668630 136 14319547679716683664", "13782708 43 14529509286259620318", "14251752 14 15674819739144261147", "14251764 18 15451610013888024683", "14528608 73 15670316113678696256", "14840074 17 15227572318211943712", "15183329 4 15961647134153511256", "15575132 122 15233190839773299444", "1577012 14 15812746807112640728", "15778101 99 15607267961100833173", "17844677 252 15603609963308983449", "19427546 20 15455828887470189364", "19784866 140 14393011518792915511", "200 152 12883762566483933251", "20281389 69 15451328525942411288", "20645477 70 14318699951540041609", "21267235 1 15527888766119618543", "21315759 40 15234590582030196491", "22061861 79 14607491040162606184", "2297311 6 15605865091410808037", "23081809 10 15668910899184727017", "23198884 109 15669191300435366181", "23366157 5 15387718411232609167", "23402539 116 15388274961568045248", "23557571 272 15533806389345086158", "23559900 14 14884998893316494073", "25147074 1 14879642961560864247", "2838139 119 15525356440617343776", "3004659 81 15817248233444239043", "32948 21 15746596987840029409", "34797466 226 15391951874432958776", "3545911 37 15531546785633787685", "4073 2 15591229290750352979", "4325135 7 15528167964958606942", "474 4 15374494589100309313", "542803 24 15448519230846703921", "543368 44 15663005426696039040", "54446538 1 15525073900398781105", "59682541 52 15111603803173504144", "59755656 215 15464001707797401910", "59755656 520 15012519925546429655", "8988823 20 12667299504773981835", "9996256 80 15531266435833435503" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41831, 10, -2 }, { 1805, 10, -2 }, { 202, 10, -2 }, { 113, 10, -2 }, { 1656, 10, -2 }, { 2, 10, -1 }, { -57, 10, -2 }, { 41, 10, -2 }, { -503, 10, -2 }, { -267, 10, -2 }, { -5, 10, -2 }, { 153, 10, -2 }, { 11, 10, -2 }, { -181, 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 { 853181, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2474, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.02" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 34, 41, 49, 37, 40, 59, 56, 10, 18, 1, 64, 46, 62, 48, 28, 66, 67, 11, 44, 57, 69, 16, 45, 39, 33, 15, 55, 35, 65, 20, 52, 26, 50, 7, 31, 70, 4, 24, 13, 43, 19, 47, 42, 58, 21, 53, 17, 51, 9, 27, 54, 29, 25, 68, 23, 3, 36, 60, 30, 32, 63, 38, 14, 12, 8, 6, 5, 61, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.08", "10 0.3", "13 0.54", "14 0.4", "15 0.31", "16 0.31", "17 0.16", "18 -0.15", "19 0.08", "2 -0.57", "20 -0.15", "21 -0.15", "3 -0.81", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "5 -0.62", "6 -0.62", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { "8", "1 1 hydrophobe", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "6 15 16 18 19 20 21 rings", "6 5 6 14 15 16 17 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 1, covalent-unit 1, tautomers 2 } } }