PC-Compounds ::= { { id { id cid 45923777 }, 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 }, element { s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 24 }, aid2 { 2, 3, 6, 9, 20, 24, 15, 10, 25, 8, 15, 33, 23, 11, 12, 15, 26, 27, 13, 28, 14, 29, 16, 30, 16, 31, 32, 18, 19, 23, 21, 34, 22, 35, 21, 22, 36, 37, 38, 39, 40, 41 }, order { double, double, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop -1, lbottom 7, right 23, rtop 38, rbottom 17, parity opposite, type planar } }, 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 }, conformers { { x { { -44016, 10, -4 }, { -41762, 10, -4 }, { -5223, 10, -3 }, { 81007, 10, -4 }, { -2758, 10, -4 }, { -29008, 10, -4 }, { 4036, 10, -4 }, { 17157, 10, -4 }, { -5114, 10, -3 }, { -19378, 10, -4 }, { -58962, 10, -4 }, { -48943, 10, -4 }, { -64587, 10, -4 }, { -54569, 10, -4 }, { -5355, 10, -4 }, { -6239, 10, -3 }, { 39742, 10, -4 }, { 47917, 10, -4 }, { 45434, 10, -4 }, { 67475, 10, -4 }, { 61783, 10, -4 }, { 593, 10, -2 }, { 25092, 10, -4 }, { 86155, 10, -4 }, { -28446, 10, -4 }, { -20305, 10, -4 }, { -21136, 10, -4 }, { -60744, 10, -4 }, { -42861, 10, -4 }, { -70662, 10, -4 }, { -52852, 10, -4 }, { -66764, 10, -4 }, { 149, 10, -3 }, { 43624, 10, -4 }, { 39301, 10, -4 }, { 68102, 10, -4 }, { 63056, 10, -4 }, { 21248, 10, -4 }, { 83633, 10, -4 }, { 83027, 10, -4 }, { 97071, 10, -4 } }, y { { -15366, 10, -4 }, { -15572, 10, -4 }, { -25563, 10, -4 }, { 2637, 10, -4 }, { -20327, 10, -4 }, { -14587, 10, -4 }, { 704, 10, -4 }, { -2237, 10, -4 }, { 265, 10, -4 }, { -3982, 10, -4 }, { 1524, 10, -4 }, { 11338, 10, -4 }, { 13859, 10, -4 }, { 23671, 10, -4 }, { -9005, 10, -4 }, { 24931, 10, -4 }, { 622, 10, -3 }, { 16988, 10, -4 }, { -5753, 10, -4 }, { 3811, 10, -4 }, { 15783, 10, -4 }, { -6957, 10, -4 }, { 75, 10, -2 }, { -9883, 10, -4 }, { -18302, 10, -4 }, { -999, 10, -4 }, { 4669, 10, -4 }, { -6947, 10, -4 }, { 10593, 10, -4 }, { 14847, 10, -4 }, { 32297, 10, -4 }, { 34536, 10, -4 }, { 997, 10, -3 }, { 26378, 10, -4 }, { -14296, 10, -4 }, { 24205, 10, -4 }, { -16533, 10, -4 }, { 17264, 10, -4 }, { -17996, 10, -4 }, { -12056, 10, -4 }, { -9044, 10, -4 } }, z { { 5022, 10, -4 }, { 19349, 10, -4 }, { -1216, 10, -4 }, { -939, 10, -4 }, { -5951, 10, -4 }, { -3014, 10, -4 }, { 1074, 10, -4 }, { -392, 10, -4 }, { 852, 10, -4 }, { 3, 10, -2 }, { -10628, 10, -4 }, { 9042, 10, -4 }, { -13918, 10, -4 }, { 5756, 10, -4 }, { -1954, 10, -4 }, { -5725, 10, -4 }, { 1754, 10, -4 }, { 5189, 10, -4 }, { -2584, 10, -4 }, { -56, 10, -4 }, { 4284, 10, -4 }, { -3491, 10, -4 }, { 2697, 10, -4 }, { -5449, 10, -4 }, { -12581, 10, -4 }, { 10787, 10, -4 }, { -6171, 10, -4 }, { -1719, 10, -3 }, { 18012, 10, -4 }, { -22866, 10, -4 }, { 12128, 10, -4 }, { -8288, 10, -4 }, { 436, 10, -3 }, { 8584, 10, -4 }, { -5324, 10, -4 }, { 6972, 10, -4 }, { -6934, 10, -4 }, { 6198, 10, -4 }, { 1464, 10, -4 }, { -15719, 10, -4 }, { -5544, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02BCBDC100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 529054, 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 { 45696, 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 { "100830 39 18411981351872811953", "10577160 183 17274815814426781942", "10666366 153 18059864935732779188", "10670039 82 18130503046657616601", "10674148 151 18187080664428376658", "11315181 36 18408604782060628533", "11408170 132 18409455800367629388", "12091667 2 18408887364743561587", "125118 31 18334858355522290676", "13885169 127 18410292510507140830", "14251752 14 18344144795868971440", "14856354 85 16298391288065626203", "14933364 13 18410012156553895656", "15142383 8 18409727349320866724", "15183329 4 18341610399981354528", "15461852 350 18131066069704031727", "15778101 99 18410012126847723305", "16120349 189 17460296778298912493", "17093844 174 18334856138748784787", "17780758 139 12468354631812772229", "17844677 252 18337115682283093849", "195137 175 18187653518123234436", "20281389 69 18271807972943004136", "21054139 6 12175620676533132429", "21150785 3 14117794730587226856", "21315763 28 18341894142642898358", "220451 1 15936403460029821730", "23081809 10 17822009847910590910", "2838139 119 18201717349578619417", "28498 318 18271808995994481622", "4073 2 18187087303920795706", "4144715 1 18042975465544643944", "444735 82 18265051513532106812", "4938544 92 16732697234755099253", "531348 171 18131628989672342199", "59682541 35 8286191735633381782", "6009941 240 18114185232874700745", "9953998 17 8718830907914594679" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45934, 10, -2 }, { 2608, 10, -2 }, { 229, 10, -2 }, { 99, 10, -2 }, { 2929, 10, -2 }, { 11, 10, -2 }, { 11, 10, -2 }, { 629, 10, -2 }, { -334, 10, -2 }, { -391, 10, -2 }, { 14, 10, -2 }, { -151, 10, -2 }, { -1, 10, -2 }, { 158, 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 { 949983, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 262, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 79, 109, 54, 74, 97, 103, 32, 34, 22, 28, 50, 113, 99, 8, 108, 56, 114, 90, 98, 49, 33, 5, 91, 47, 16, 100, 31, 52, 64, 59, 67, 12, 77, 89, 53, 57, 82, 92, 104, 51, 30, 83, 93, 73, 94, 115, 78, 44, 80, 95, 19, 112, 2, 84, 10, 45, 24, 40, 110, 88, 17, 26, 85, 20, 43, 6, 36, 9, 48, 68, 75, 27, 60, 96, 107, 62, 55, 41, 58, 46, 105, 39, 102, 23, 69, 71, 11, 35, 61, 111, 65, 4, 7, 87, 81, 3, 66, 25, 86, 76, 63, 106, 29, 72, 13, 42, 101, 37, 18, 21, 70, 14, 38, 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 { "36", "1 1.45", "10 0.42", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.57", "16 -0.15", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.08", "21 -0.15", "22 -0.15", "23 0.3", "24 0.28", "25 0.42", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.06", "4 -0.36", "5 -0.57", "6 -0.91", "7 -0.37", "8 -0.51", "9 -0.01" } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "6 17 18 19 20 21 22 rings", "6 9 11 12 13 14 16 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }