PC-Compounds ::= { { id { id cid 3811863 }, 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 }, element { s, s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 13, 18, 20, 9, 15, 19, 21, 19, 23, 18, 20, 42, 20, 23, 45, 10, 12, 14, 11, 30, 31, 13, 16, 17, 32, 33, 15, 34, 35, 36, 37, 38, 18, 19, 39, 40, 41, 22, 43, 44, 46, 47, 48, 24, 25, 26, 27, 49, 28, 50, 29, 51, 29, 52, 53 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 12, below 14, parity any, type tetrahedral } }, 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 }, conformers { { x { { 15488, 10, -4 }, { -11802, 10, -4 }, { 54471, 10, -4 }, { 124, 10, -4 }, { 18648, 10, -4 }, { -28763, 10, -4 }, { -615, 10, -3 }, { -28818, 10, -4 }, { 54756, 10, -4 }, { 42349, 10, -4 }, { 29968, 10, -4 }, { 67434, 10, -4 }, { 30768, 10, -4 }, { 55831, 10, -4 }, { 43495, 10, -4 }, { 16447, 10, -4 }, { 79857, 10, -4 }, { 7536, 10, -4 }, { 12187, 10, -4 }, { -15201, 10, -4 }, { -4704, 10, -4 }, { -17964, 10, -4 }, { -34757, 10, -4 }, { -49594, 10, -4 }, { -56713, 10, -4 }, { -56415, 10, -4 }, { -70651, 10, -4 }, { -70354, 10, -4 }, { -77472, 10, -4 }, { 43545, 10, -4 }, { 41467, 10, -4 }, { 6715, 10, -3 }, { 681, 10, -2 }, { 58602, 10, -4 }, { 46292, 10, -4 }, { 63033, 10, -4 }, { 45215, 10, -4 }, { 43449, 10, -4 }, { 81824, 10, -4 }, { 88582, 10, -4 }, { 79414, 10, -4 }, { -10321, 10, -4 }, { -6023, 10, -4 }, { 2554, 10, -4 }, { -35, 10, -1 }, { -21909, 10, -4 }, { -16849, 10, -4 }, { -25302, 10, -4 }, { -51578, 10, -4 }, { -51292, 10, -4 }, { -76195, 10, -4 }, { -7567, 10, -3 }, { -88324, 10, -4 } }, y { { 21391, 10, -4 }, { 28274, 10, -4 }, { 12913, 10, -4 }, { -20231, 10, -4 }, { -27304, 10, -4 }, { -6658, 10, -4 }, { 6468, 10, -4 }, { 12368, 10, -4 }, { 235, 10, -4 }, { -8182, 10, -4 }, { 172, 10, -4 }, { -6911, 10, -4 }, { 13929, 10, -4 }, { 2184, 10, -4 }, { 21651, 10, -4 }, { -4315, 10, -4 }, { 935, 10, -4 }, { 6207, 10, -4 }, { -18084, 10, -4 }, { 15274, 10, -4 }, { -33709, 10, -4 }, { -34024, 10, -4 }, { 2065, 10, -4 }, { 2321, 10, -4 }, { -9523, 10, -4 }, { 14403, 10, -4 }, { -9284, 10, -4 }, { 1464, 10, -3 }, { 2796, 10, -4 }, { -12011, 10, -4 }, { -16812, 10, -4 }, { -7892, 10, -4 }, { -17029, 10, -4 }, { -7121, 10, -4 }, { 5435, 10, -4 }, { 10004, 10, -4 }, { 26151, 10, -4 }, { 29656, 10, -4 }, { 833, 10, -4 }, { -3648, 10, -4 }, { 11329, 10, -4 }, { -2282, 10, -4 }, { -37342, 10, -4 }, { -40045, 10, -4 }, { 18661, 10, -4 }, { -44211, 10, -4 }, { -30155, 10, -4 }, { -27648, 10, -4 }, { -19039, 10, -4 }, { 2391, 10, -3 }, { -18506, 10, -4 }, { 24055, 10, -4 }, { 2985, 10, -4 } }, z { { -568, 10, -4 }, { -16854, 10, -4 }, { -3427, 10, -4 }, { -6642, 10, -4 }, { 4865, 10, -4 }, { 9141, 10, -4 }, { -528, 10, -4 }, { -4542, 10, -4 }, { 3491, 10, -4 }, { -467, 10, -4 }, { -373, 10, -4 }, { -1385, 10, -4 }, { -527, 10, -4 }, { 187, 10, -2 }, { -238, 10, -4 }, { -379, 10, -4 }, { 225, 10, -3 }, { -479, 10, -4 }, { -329, 10, -4 }, { -6769, 10, -4 }, { -6964, 10, -4 }, { -14261, 10, -4 }, { 2927, 10, -4 }, { 3423, 10, -4 }, { 5333, 10, -4 }, { 1984, 10, -4 }, { 5801, 10, -4 }, { 2455, 10, -4 }, { 4363, 10, -4 }, { -10689, 10, -4 }, { 6213, 10, -4 }, { -12313, 10, -4 }, { 2788, 10, -4 }, { 23772, 10, -4 }, { 23001, 10, -4 }, { 21326, 10, -4 }, { 9595, 10, -4 }, { -7704, 10, -4 }, { 1301, 10, -3 }, { -2543, 10, -4 }, { -1142, 10, -4 }, { 2536, 10, -4 }, { 3286, 10, -4 }, { -12176, 10, -4 }, { -9574, 10, -4 }, { -14761, 10, -4 }, { -24443, 10, -4 }, { -9234, 10, -4 }, { 6424, 10, -4 }, { 857, 10, -4 }, { 728, 10, -3 }, { 1423, 10, -4 }, { 4747, 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 "003A2A1700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 917627, 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 { 50843, 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 18335132134017541752", "10050765 1 18046625594803483720", "10165383 225 18272088288040998976", "10299344 5 18040437689375560769", "10835480 77 18264766568152755701", "10906281 52 17968682461599747541", "1100329 8 18341893060137105496", "11135926 11 18410002226674339111", "11421498 54 17203053963156932763", "11524674 6 17989487437647303567", "11578080 2 17344050026345627152", "11646440 116 18060419118877792648", "11719270 70 18412543193344810963", "11963148 33 18114175341449922243", "12107698 1 17458344130355298541", "12166972 35 16515687744960903964", "12516196 113 18342459244776238601", "12838862 33 18340470210560179241", "13140716 1 18265892647709161642", "13402501 40 18334014986694638393", "13692114 37 17916855941104617279", "14117953 113 18409168796923470277", "1454969 45 18408040723678513111", "14840074 17 18334857238408138349", "15183329 4 17967813838528380473", "15297060 5 17560803251688989023", "15849732 13 18408887343136473292", "15927050 60 17690568897513930380", "16728300 4 17606938626356307114", "18608769 82 18408884040707600942", "18681886 176 18412259558120915601", "21150785 3 13190342366017034664", "21197605 99 18337961207263534603", "21267235 1 18408888408953351476", "21344244 181 17775017743295104206", "21583282 1 17387430140538298812", "21623969 137 18410014321407206549", "21781051 124 18262255381772384614", "22224240 67 18273210902661908811", "22956985 138 17681264461353863370", "23522609 53 17825135686075139532", "23559900 14 18336263561468536633", "3004659 81 17748828526813447552", "3178227 256 18409735062127420064", "335352 9 18412265056074218982", "350125 39 18409448081382612716", "4073 2 17895202163433273627", "4093350 32 17060062493223875246", "4340502 62 18202283602071273429", "5486654 2 18343868822334111477", "563151 248 17561078120293037279", "57527306 92 16343702114906559905", "58260988 647 16485588528894606054", "59521120 56 17560513032332833775", "59755656 215 18340773654595289502", "59755656 520 18272082820753756159", "6669772 16 17988929929164758830" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57107, 10, -2 }, { 1996, 10, -2 }, { 31, 10, -1 }, { 105, 10, -2 }, { 784, 10, -2 }, { 187, 10, -2 }, { -7, 10, -2 }, { -285, 10, -2 }, { 618, 10, -2 }, { 77, 10, -2 }, { -146, 10, -2 }, { -12, 10, -2 }, { -1, 10, -2 }, { 3, 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 { 1187588, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3271, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 44, 21, 69, 58, 68, 10, 5, 86, 67, 60, 26, 52, 16, 29, 56, 32, 8, 75, 79, 57, 76, 47, 71, 38, 77, 41, 20, 36, 82, 61, 35, 18, 54, 62, 59, 11, 51, 49, 72, 87, 80, 33, 55, 12, 81, 84, 78, 9, 3, 85, 50, 30, 6, 70, 23, 19, 73, 43, 28, 13, 7, 53, 17, 39, 42, 74, 24, 63, 22, 48, 65, 40, 27, 14, 64, 4, 2, 66, 83, 34, 46, 15, 45, 25, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 0.18", "11 -0.18", "13 -0.14", "15 0.46", "16 -0.09", "18 0.1", "19 0.81", "2 -0.38", "20 0.5", "21 0.28", "23 0.54", "24 0.09", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.56", "4 -0.43", "42 0.37", "45 0.37", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.57", "7 -0.49", "8 -0.49", "9 0.28" } }, { 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 { 98, 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 { "10", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 11 13 16 18 rings", "6 24 25 26 27 28 29 rings", "6 3 9 10 11 13 15 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }