PC-Compounds ::= { { id { id cid 9809079 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { cl, s, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 23, 23, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 33, 34, 36, 36, 37, 37, 38, 40, 40, 40, 41, 41, 41, 42, 42, 42 }, aid2 { 35, 20, 22, 24, 40, 31, 41, 27, 34, 42, 39, 76, 39, 21, 22, 22, 27, 58, 26, 28, 33, 13, 14, 18, 43, 15, 44, 45, 16, 46, 47, 17, 48, 49, 17, 50, 51, 52, 53, 19, 54, 55, 20, 56, 57, 21, 23, 24, 25, 32, 31, 59, 27, 30, 29, 34, 30, 36, 60, 35, 35, 61, 39, 62, 63, 37, 38, 64, 38, 65, 66, 67, 68, 69, 73, 74, 75, 70, 71, 72 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, double, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { -57556, 10, -4 }, { -8682, 10, -4 }, { -26994, 10, -4 }, { -47365, 10, -4 }, { 22818, 10, -4 }, { 76969, 10, -4 }, { 49976, 10, -4 }, { 53529, 10, -4 }, { -5127, 10, -4 }, { 14631, 10, -4 }, { 49104, 10, -4 }, { -56249, 10, -4 }, { -60347, 10, -4 }, { -66481, 10, -4 }, { -74497, 10, -4 }, { -80622, 10, -4 }, { -84626, 10, -4 }, { -42283, 10, -4 }, { -36261, 10, -4 }, { -22556, 10, -4 }, { -18711, 10, -4 }, { 1139, 10, -4 }, { -28063, 10, -4 }, { -31938, 10, -4 }, { -33298, 10, -4 }, { 3856, 10, -3 }, { 24835, 10, -4 }, { 60514, 10, -4 }, { 57033, 10, -4 }, { 43152, 10, -4 }, { -42409, 10, -4 }, { -41048, 10, -4 }, { 48229, 10, -4 }, { 73516, 10, -4 }, { -46283, 10, -4 }, { 67, 10, -1 }, { 83235, 10, -4 }, { 80049, 10, -4 }, { 50891, 10, -4 }, { -15044, 10, -4 }, { -59313, 10, -4 }, { 90573, 10, -4 }, { -56093, 10, -4 }, { -53351, 10, -4 }, { -59794, 10, -4 }, { -66323, 10, -4 }, { -64006, 10, -4 }, { -77309, 10, -4 }, { -74727, 10, -4 }, { -81211, 10, -4 }, { -87723, 10, -4 }, { -85438, 10, -4 }, { -94528, 10, -4 }, { -42593, 10, -4 }, { -35714, 10, -4 }, { -35672, 10, -4 }, { -42648, 10, -4 }, { 17284, 10, -4 }, { -30322, 10, -4 }, { 37299, 10, -4 }, { -44031, 10, -4 }, { 38273, 10, -4 }, { 5527, 10, -3 }, { 64654, 10, -4 }, { 93601, 10, -4 }, { 87768, 10, -4 }, { -11641, 10, -4 }, { -7122, 10, -4 }, { -17056, 10, -4 }, { 9338, 10, -3 }, { 97322, 10, -4 }, { 91557, 10, -4 }, { -6236, 10, -3 }, { -57493, 10, -4 }, { -67395, 10, -4 }, { 51679, 10, -4 } }, y { { -46323, 10, -4 }, { 21645, 10, -4 }, { -16464, 10, -4 }, { -29167, 10, -4 }, { -11406, 10, -4 }, { -3319, 10, -4 }, { -33941, 10, -4 }, { -2491, 10, -3 }, { -3636, 10, -4 }, { 10137, 10, -4 }, { 834, 10, -4 }, { 27792, 10, -4 }, { 36047, 10, -4 }, { 167, 10, -2 }, { 41608, 10, -4 }, { 22292, 10, -4 }, { 30564, 10, -4 }, { 219, 10, -2 }, { 17585, 10, -4 }, { 1158, 10, -3 }, { -1476, 10, -4 }, { 7846, 10, -4 }, { -12324, 10, -4 }, { -19501, 10, -4 }, { -15642, 10, -4 }, { 5962, 10, -4 }, { 601, 10, -4 }, { 8105, 10, -4 }, { 18189, 10, -4 }, { 16711, 10, -4 }, { -26138, 10, -4 }, { -29998, 10, -4 }, { -10612, 10, -4 }, { 6541, 10, -4 }, { -33317, 10, -4 }, { 27169, 10, -4 }, { 15565, 10, -4 }, { 25727, 10, -4 }, { -23578, 10, -4 }, { -2313, 10, -3 }, { -22488, 10, -4 }, { -3727, 10, -4 }, { 34608, 10, -4 }, { 44367, 10, -4 }, { 29825, 10, -4 }, { 9326, 10, -4 }, { 11311, 10, -4 }, { 46901, 10, -4 }, { 48967, 10, -4 }, { 28527, 10, -4 }, { 14056, 10, -4 }, { 24006, 10, -4 }, { 34968, 10, -4 }, { 13505, 10, -4 }, { 29444, 10, -4 }, { 26182, 10, -4 }, { 10224, 10, -4 }, { 19872, 10, -4 }, { -10115, 10, -4 }, { 22897, 10, -4 }, { -35537, 10, -4 }, { -10818, 10, -4 }, { -933, 10, -3 }, { 35135, 10, -4 }, { 15242, 10, -4 }, { 32632, 10, -4 }, { -18703, 10, -4 }, { -2199, 10, -3 }, { -33758, 10, -4 }, { 5306, 10, -4 }, { -5754, 10, -4 }, { -12126, 10, -4 }, { -26442, 10, -4 }, { -1174, 10, -3 }, { -24234, 10, -4 }, { -42558, 10, -4 } }, z { { 702, 10, -4 }, { 8032, 10, -4 }, { 27888, 10, -4 }, { -21779, 10, -4 }, { 904, 10, -4 }, { -15353, 10, -4 }, { -14566, 10, -4 }, { 6016, 10, -4 }, { 3969, 10, -4 }, { 4695, 10, -4 }, { -4144, 10, -4 }, { -216, 10, -3 }, { -14432, 10, -4 }, { 628, 10, -4 }, { -13014, 10, -4 }, { 2018, 10, -4 }, { -10159, 10, -4 }, { -4041, 10, -4 }, { 9318, 10, -4 }, { 7459, 10, -4 }, { 5232, 10, -4 }, { 5268, 10, -4 }, { 423, 10, -3 }, { 15545, 10, -4 }, { -8266, 10, -4 }, { 2926, 10, -4 }, { 257, 10, -3 }, { -1596, 10, -4 }, { 7416, 10, -4 }, { 10181, 10, -4 }, { -9445, 10, -4 }, { 14365, 10, -4 }, { -12986, 10, -4 }, { -6528, 10, -4 }, { 1869, 10, -4 }, { 11728, 10, -4 }, { -211, 10, -3 }, { 6877, 10, -4 }, { -584, 10, -3 }, { 31885, 10, -4 }, { -2577, 10, -3 }, { -19535, 10, -4 }, { 6459, 10, -4 }, { -15872, 10, -4 }, { -23457, 10, -4 }, { -7502, 10, -4 }, { 9832, 10, -4 }, { -22188, 10, -4 }, { -4882, 10, -4 }, { 11024, 10, -4 }, { 3367, 10, -4 }, { -18915, 10, -4 }, { -8535, 10, -4 }, { -11094, 10, -4 }, { -8569, 10, -4 }, { 16116, 10, -4 }, { 1431, 10, -3 }, { 5929, 10, -4 }, { -17155, 10, -4 }, { 16855, 10, -4 }, { 23237, 10, -4 }, { -17508, 10, -4 }, { -21227, 10, -4 }, { 1873, 10, -3 }, { -5309, 10, -4 }, { 10176, 10, -4 }, { 41287, 10, -4 }, { 24429, 10, -4 }, { 33563, 10, -4 }, { -25057, 10, -4 }, { -1115, 10, -3 }, { -26494, 10, -4 }, { -35498, 10, -4 }, { -26782, 10, -4 }, { -18601, 10, -4 }, { -10198, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0095ACB700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 113276, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 71199, 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 { "10190206 1 18262222401488268975", "10677351 14 18272939362599039284", "10835480 77 18413671297050119320", "11991303 11 18334856079294450045", "12373685 5 18335406964273481778", "12758862 11 18343017791961303929", "13150687 139 18266176137769475845", "13782708 43 18343030999865900850", "13811026 1 18342739641668178304", "14340393 91 18058153090301308669", "150020 25 18272093794933345244", "15064986 266 18412544323707180567", "15131766 46 14492766738716373031", "15361156 5 18335995228558637724", "1577012 14 18113614600016175112", "16992610 120 18187934936653602957", "19301676 85 18269839705495577863", "23576562 1 18335977671128620701", "25269216 80 17895770602560711706", "4073 2 18408606980878182136", "44802255 64 18333733486507325649", "44880568 143 18262801886438733676", "4625314 4 18342176674630392124", "4874694 18 18343295947465558792", "5265222 85 18410289178340668781", "57527295 17 18337655500065386019", "6086070 43 17561075929843989249", "6698420 124 18199197192061691873" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 8199, 10, -1 }, { 2824, 10, -2 }, { 542, 10, -2 }, { 195, 10, -2 }, { 3062, 10, -2 }, { 165, 10, -2 }, { -27, 10, -2 }, { -1642, 10, -2 }, { 1172, 10, -2 }, { -1254, 10, -2 }, { 8, 10, -1 }, { -114, 10, -2 }, { 143, 10, -2 }, { 375, 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 { 1748186, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 462, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 27, 22, 28, 10, 13, 14, 5, 6, 21, 4, 23, 29, 7, 12, 9, 18, 17, 24, 11, 3, 19, 8, 26, 25, 16, 2, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.18", "10 -0.49", "11 0.05", "19 0.18", "2 -0.08", "20 -0.14", "21 0.17", "22 0.44", "23 0.05", "24 0.08", "25 -0.15", "26 -0.24", "27 0.71", "28 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 -0.15", "33 0.32", "34 0.08", "35 0.18", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.66", "4 -0.36", "40 0.28", "41 0.28", "42 0.28", "5 -0.57", "58 0.37", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.65", "76 0.5", "8 -0.57", "9 -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 { 132, 10, -1 } }, { 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 { "14", "1 10 donor", "1 11 cation", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 7 8 39 anion", "5 11 26 28 29 30 rings", "5 2 9 20 21 22 rings", "6 12 13 14 15 16 17 rings", "6 23 24 25 31 32 35 rings", "6 28 29 34 36 37 38 rings" } } }, count { heavy-atom 42, 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 3 } } }