PC-Compounds ::= { { id { id cid 59026356 }, 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, 50, 51 }, element { f, o, o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 28, 16, 24, 18, 29, 27, 30, 6, 12, 14, 17, 8, 13, 21, 10, 13, 15, 11, 21, 14, 17, 20, 31, 32, 19, 33, 16, 34, 18, 35, 19, 36, 22, 23, 37, 25, 38, 26, 39, 27, 40, 41, 28, 44, 28, 45, 42, 43, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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, 50, 51 }, conformers { { x { { 51571, 10, -4 }, { -5757, 10, -4 }, { -3123, 10, -3 }, { 20334, 10, -4 }, { 1066, 10, -3 }, { 6657, 10, -4 }, { -47994, 10, -4 }, { -4618, 10, -3 }, { -24805, 10, -4 }, { -22996, 10, -4 }, { -10295, 10, -4 }, { 2426, 10, -3 }, { -37702, 10, -4 }, { 881, 10, -4 }, { -14126, 10, -4 }, { -16213, 10, -4 }, { -6152, 10, -4 }, { -28949, 10, -4 }, { -39556, 10, -4 }, { 31569, 10, -4 }, { -33922, 10, -4 }, { 3333, 10, -3 }, { 36565, 10, -4 }, { 5271, 10, -4 }, { 40091, 10, -4 }, { 43324, 10, -4 }, { 15905, 10, -4 }, { 45087, 10, -4 }, { -29808, 10, -4 }, { 3018, 10, -3 }, { 29655, 10, -4 }, { 23827, 10, -4 }, { 2626, 10, -4 }, { -418, 10, -3 }, { -11896, 10, -4 }, { -49482, 10, -4 }, { -33307, 10, -4 }, { 29472, 10, -4 }, { 35244, 10, -4 }, { 1898, 10, -4 }, { 9591, 10, -4 }, { 24351, 10, -4 }, { 11678, 10, -4 }, { 41455, 10, -4 }, { 47203, 10, -4 }, { -32121, 10, -4 }, { -19541, 10, -4 }, { -36794, 10, -4 }, { 26086, 10, -4 }, { 38967, 10, -4 }, { 33228, 10, -4 } }, y { { -16706, 10, -4 }, { -25838, 10, -4 }, { -35783, 10, -4 }, { -31701, 10, -4 }, { 31154, 10, -4 }, { 37843, 10, -4 }, { 8625, 10, -4 }, { 22186, 10, -4 }, { 5225, 10, -4 }, { 19053, 10, -4 }, { 25356, 10, -4 }, { 32486, 10, -4 }, { 253, 10, -4 }, { 23528, 10, -4 }, { -3636, 10, -4 }, { -174, 10, -2 }, { 34261, 10, -4 }, { -22358, 10, -4 }, { -13545, 10, -4 }, { 19324, 10, -4 }, { 27135, 10, -4 }, { 13199, 10, -4 }, { 13277, 10, -4 }, { -24974, 10, -4 }, { 103, 10, -3 }, { 1107, 10, -4 }, { -34929, 10, -4 }, { -5016, 10, -4 }, { -42291, 10, -4 }, { -40866, 10, -4 }, { 39242, 10, -4 }, { 37481, 10, -4 }, { 17692, 10, -4 }, { -76, 10, -4 }, { 38308, 10, -4 }, { -17574, 10, -4 }, { 37966, 10, -4 }, { 1779, 10, -3 }, { 17951, 10, -4 }, { -27174, 10, -4 }, { -14908, 10, -4 }, { -34566, 10, -4 }, { -45043, 10, -4 }, { -3748, 10, -4 }, { -3614, 10, -4 }, { -52893, 10, -4 }, { -41397, 10, -4 }, { -38086, 10, -4 }, { -51005, 10, -4 }, { -40617, 10, -4 }, { -379, 10, -2 } }, z { { -6779, 10, -4 }, { 4879, 10, -4 }, { -151, 10, -4 }, { 13217, 10, -4 }, { 14, 10, -2 }, { 12347, 10, -4 }, { -3929, 10, -4 }, { -3684, 10, -4 }, { 762, 10, -4 }, { 1002, 10, -4 }, { 3492, 10, -4 }, { -324, 10, -3 }, { -1785, 10, -4 }, { -4281, 10, -4 }, { 2987, 10, -4 }, { 2694, 10, -4 }, { 13576, 10, -4 }, { 179, 10, -4 }, { -2032, 10, -4 }, { -4188, 10, -4 }, { -1266, 10, -4 }, { -16597, 10, -4 }, { 7347, 10, -4 }, { -4133, 10, -4 }, { -1747, 10, -3 }, { 6473, 10, -4 }, { 9, 10, -3 }, { -5936, 10, -4 }, { -12763, 10, -4 }, { 17789, 10, -4 }, { 3514, 10, -4 }, { -12994, 10, -4 }, { -13226, 10, -4 }, { 5473, 10, -4 }, { 21791, 10, -4 }, { -3981, 10, -4 }, { -1266, 10, -4 }, { -25659, 10, -4 }, { 17068, 10, -4 }, { -14324, 10, -4 }, { -3867, 10, -4 }, { -6878, 10, -4 }, { 155, 10, -4 }, { -27126, 10, -4 }, { 15451, 10, -4 }, { -11422, 10, -4 }, { -16437, 10, -4 }, { -20067, 10, -4 }, { 18224, 10, -4 }, { 11271, 10, -4 }, { 2786, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0384ABB400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 985908, 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 { 40638, 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 { "10675989 125 17834381698690766807", "10693767 8 17626649855086934783", "1100329 8 18412269415060303393", "11513181 2 17552357670536156806", "13122387 1 16896525287083895654", "13140716 1 18123193669649663609", "14117953 113 17400632727939568973", "14725015 67 18051122893740244050", "14790565 3 18053389791002784921", "14931854 50 18337963302795599436", "15297060 5 17698442131017754794", "17093844 170 18340768157316809688", "19591789 44 18122343755529910963", "19930381 70 17979353384586365158", "20764821 26 18338803432573727428", "21781051 124 18187093892833118305", "21857420 4 15690350538624534838", "23559900 14 18343024415027538708", "3298306 158 18409443653334673341", "338550 245 18333736805810163908", "3680242 22 18264776449959659977", "437795 70 17910981066569348302", "463206 1 18410295774582117664", "474144 1 18041274371049214658", "5265222 85 18117575121729096532", "5309563 4 17041768062619885687", "6287921 2 17333655977033139515", "6433294 58 17980483682787781584", "9709674 26 18269558415076432181" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57258, 10, -2 }, { 943, 10, -2 }, { 639, 10, -2 }, { 123, 10, -2 }, { 211, 10, -2 }, { 316, 10, -2 }, { 0, 10, 0 }, { 13, 10, -1 }, { 221, 10, -2 }, { -71, 10, -2 }, { -153, 10, -2 }, { 121, 10, -2 }, { 37, 10, -2 }, { -143, 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 { 1249497, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 315, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 59, 15, 34, 41, 6, 31, 21, 4, 58, 64, 25, 48, 79, 67, 12, 72, 74, 45, 62, 66, 76, 33, 61, 9, 77, 51, 47, 57, 14, 7, 43, 32, 65, 38, 55, 23, 16, 50, 80, 8, 54, 44, 70, 29, 17, 30, 78, 19, 52, 13, 37, 2, 5, 18, 10, 60, 46, 26, 11, 28, 49, 71, 68, 3, 40, 73, 42, 53, 20, 39, 75, 27, 69, 63, 36, 24, 56, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.19", "10 0.05", "11 -0.05", "12 0.4", "13 0.31", "14 -0.3", "15 -0.15", "16 0.08", "17 0.14", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.14", "21 0.16", "22 -0.15", "23 -0.15", "24 0.28", "25 -0.15", "26 -0.15", "27 0.28", "28 0.19", "29 0.28", "3 -0.36", "30 0.28", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.56", "44 0.15", "45 0.15", "5 0.31", "6 -0.71", "7 -0.31", "8 -0.31" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "5 5 6 11 14 17 rings", "6 20 22 23 25 26 28 rings", "6 7 8 9 10 13 21 rings", "6 9 13 15 16 18 19 rings" } } }, count { heavy-atom 30, 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 } } }