PC-Compounds ::= { { id { id cid 19821728 }, 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 }, element { o, n, n, n, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 35, 35, 35 }, aid2 { 34, 13, 14, 44, 13, 15, 15, 24, 20, 34, 56, 9, 32, 34, 35, 60, 10, 32, 10, 61, 12, 15, 36, 37, 16, 38, 39, 17, 18, 40, 41, 27, 42, 43, 20, 24, 22, 23, 21, 25, 26, 45, 46, 28, 29, 25, 47, 26, 48, 49, 50, 51, 52, 53, 54, 30, 32, 31, 55, 33, 57, 33, 58, 59, 62, 63, 64 }, order { double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 2264, 10, -4 }, { -17984, 10, -4 }, { -40786, 10, -4 }, { -5789, 10, -3 }, { -19906, 10, -4 }, { 43148, 10, -4 }, { -4765, 10, -4 }, { 4275, 10, -3 }, { 38275, 10, -4 }, { 37849, 10, -4 }, { -63965, 10, -4 }, { -69151, 10, -4 }, { -3162, 10, -3 }, { -13828, 10, -4 }, { -53429, 10, -4 }, { -79563, 10, -4 }, { -34771, 10, -4 }, { 1175, 10, -4 }, { 28892, 10, -4 }, { -24641, 10, -4 }, { 4333, 10, -3 }, { 8235, 10, -4 }, { 7793, 10, -4 }, { -48199, 10, -4 }, { 22154, 10, -4 }, { 21714, 10, -4 }, { -8446, 10, -3 }, { 51427, 10, -4 }, { 49206, 10, -4 }, { 65314, 10, -4 }, { 63095, 10, -4 }, { 45791, 10, -4 }, { 71149, 10, -4 }, { -6643, 10, -4 }, { 8038, 10, -4 }, { -59736, 10, -4 }, { -72252, 10, -4 }, { -73539, 10, -4 }, { -60781, 10, -4 }, { -17979, 10, -4 }, { -17622, 10, -4 }, { -88099, 10, -4 }, { -75258, 10, -4 }, { -11277, 10, -4 }, { -29127, 10, -4 }, { -16301, 10, -4 }, { 3086, 10, -4 }, { 2299, 10, -4 }, { -5176, 10, -3 }, { 27599, 10, -4 }, { 26811, 10, -4 }, { -76198, 10, -4 }, { -91906, 10, -4 }, { -891, 10, -2 }, { 43102, 10, -4 }, { -26526, 10, -4 }, { 71751, 10, -4 }, { 67638, 10, -4 }, { 81961, 10, -4 }, { -12673, 10, -4 }, { 35087, 10, -4 }, { 6378, 10, -4 }, { 13935, 10, -4 }, { 13294, 10, -4 } }, y { { 26805, 10, -4 }, { -886, 10, -4 }, { -5507, 10, -4 }, { 10215, 10, -4 }, { 33626, 10, -4 }, { 14547, 10, -4 }, { 44024, 10, -4 }, { 11187, 10, -4 }, { 24895, 10, -4 }, { 23343, 10, -4 }, { -1033, 10, -3 }, { -20229, 10, -4 }, { 291, 10, -3 }, { -14402, 10, -4 }, { -1194, 10, -4 }, { -29675, 10, -4 }, { 14984, 10, -4 }, { -15373, 10, -4 }, { -17164, 10, -4 }, { 24225, 10, -4 }, { -18105, 10, -4 }, { -14067, 10, -4 }, { -17563, 10, -4 }, { 18147, 10, -4 }, { -14967, 10, -4 }, { -18462, 10, -4 }, { -398, 10, -2 }, { -6863, 10, -4 }, { -30659, 10, -4 }, { -8169, 10, -4 }, { -31965, 10, -4 }, { 6266, 10, -4 }, { -20721, 10, -4 }, { 34131, 10, -4 }, { 46798, 10, -4 }, { -15753, 10, -4 }, { -4288, 10, -4 }, { -1477, 10, -3 }, { -26073, 10, -4 }, { -20847, 10, -4 }, { -18339, 10, -4 }, { -23906, 10, -4 }, { -35022, 10, -4 }, { 6579, 10, -4 }, { 30202, 10, -4 }, { 18837, 10, -4 }, { -12328, 10, -4 }, { -18564, 10, -4 }, { 27415, 10, -4 }, { -13922, 10, -4 }, { -20166, 10, -4 }, { -45966, 10, -4 }, { -46439, 10, -4 }, { -34796, 10, -4 }, { -39551, 10, -4 }, { 40221, 10, -4 }, { 486, 10, -4 }, { -41737, 10, -4 }, { -2174, 10, -3 }, { 49831, 10, -4 }, { 334, 10, -2 }, { 52296, 10, -4 }, { 52857, 10, -4 }, { 37434, 10, -4 } }, z { { 2822, 10, -4 }, { 378, 10, -4 }, { -4223, 10, -4 }, { 2179, 10, -4 }, { 2669, 10, -4 }, { -7475, 10, -4 }, { -11077, 10, -4 }, { 14915, 10, -4 }, { -485, 10, -4 }, { 1282, 10, -3 }, { -8961, 10, -4 }, { 1493, 10, -4 }, { 994, 10, -4 }, { -1522, 10, -4 }, { -3242, 10, -4 }, { -451, 10, -3 }, { 6885, 10, -4 }, { -1386, 10, -4 }, { -1135, 10, -4 }, { 12622, 10, -4 }, { -1005, 10, -4 }, { -13275, 10, -4 }, { 10626, 10, -4 }, { 7197, 10, -4 }, { -13149, 10, -4 }, { 10752, 10, -4 }, { 572, 10, -3 }, { 796, 10, -4 }, { -2736, 10, -4 }, { 865, 10, -4 }, { -2668, 10, -4 }, { 2612, 10, -4 }, { -867, 10, -4 }, { -1461, 10, -4 }, { -17167, 10, -4 }, { -17508, 10, -4 }, { -12853, 10, -4 }, { 9941, 10, -4 }, { 5524, 10, -4 }, { 6334, 10, -4 }, { -1104, 10, -3 }, { -8253, 10, -4 }, { -13057, 10, -4 }, { -1105, 10, -4 }, { 2065, 10, -3 }, { 17246, 10, -4 }, { -22682, 10, -4 }, { 19945, 10, -4 }, { 11587, 10, -4 }, { -22505, 10, -4 }, { 20207, 10, -4 }, { 9405, 10, -4 }, { 1218, 10, -4 }, { 14279, 10, -4 }, { -4154, 10, -4 }, { -1308, 10, -4 }, { 2259, 10, -4 }, { -4015, 10, -4 }, { -813, 10, -4 }, { -13685, 10, -4 }, { -5, 10, -1 }, { -26457, 10, -4 }, { -10242, 10, -4 }, { -19209, 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 "012E74A000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 846914, 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 { 61087, 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 { "11828532 37 18188495786267893474", "12107698 1 18338796698465823354", "12166972 35 17967536769929353885", "12522641 126 17972601258706441885", "12645989 146 18196378018072113902", "13402501 40 18196935474941451768", "13560911 43 18409724046301151776", "13989917 61 18338236101769962571", "14040222 275 18265918928535470606", "15721738 202 17989208183485098827", "16067689 302 18341334508858202639", "17686467 74 18342168964857855114", "18608769 82 18265893562854089964", "19611394 137 18337115687138042875", "20721686 56 18409451396975624088", "21197605 99 18343020025717784610", "21344244 246 18263365957330847597", "221357 26 18339922607178962874", "25019877 29 17346880052757985871", "350125 39 18341050697413787248", "373842 8 18338519763011062211", "392239 28 18339370638771401201", "4144715 1 17842005385641911414", "4625314 4 18412261714991108687", "508706 21 18119804712736047836", "6057620 51 18261398836592626142", "9555976 147 17703803479181579057" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66959, 10, -2 }, { 2035, 10, -2 }, { 557, 10, -2 }, { 113, 10, -2 }, { 1959, 10, -2 }, { 475, 10, -2 }, { 7, 10, -2 }, { -2291, 10, -2 }, { -55, 10, -2 }, { 241, 10, -2 }, { 106, 10, -2 }, { -2, 10, -1 }, { 54, 10, -2 }, { -2, 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 { 1435229, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3701, 10, -1 } } } } }, 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, 112, 117, 81, 73, 17, 48, 29, 12, 16, 54, 66, 98, 89, 118, 110, 34, 124, 71, 76, 13, 101, 106, 102, 75, 38, 123, 83, 24, 39, 111, 68, 37, 86, 15, 114, 11, 64, 63, 80, 95, 82, 43, 88, 42, 14, 79, 113, 100, 69, 90, 103, 28, 91, 52, 22, 8, 36, 87, 85, 58, 51, 116, 107, 84, 56, 40, 10, 108, 78, 55, 4, 115, 50, 7, 2, 104, 44, 41, 74, 92, 26, 53, 96, 27, 93, 45, 99, 109, 77, 72, 21, 97, 60, 25, 94, 59, 65, 47, 33, 18, 70, 121, 62, 6, 105, 49, 122, 120, 5, 23, 35, 119, 67, 3, 61, 9, 30, 57, 32, 19, 31, 20, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 -0.42", "11 0.14", "13 0.41", "14 0.51", "15 0.48", "17 -0.14", "18 -0.14", "2 -0.87", "20 0.44", "22 -0.15", "23 -0.15", "24 0.16", "25 -0.15", "26 -0.15", "28 0.05", "29 -0.15", "3 -0.62", "30 -0.15", "31 -0.15", "32 0.46", "33 -0.15", "34 0.69", "35 0.3", "4 -0.62", "44 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "55 0.15", "56 0.37", "57 0.15", "58 0.15", "59 0.15", "6 -0.71", "60 0.37", "61 0.27", "7 -0.73", "8 -0.23", "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 { 12, 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 { "12", "1 1 acceptor", "1 2 donor", "1 27 hydrophobe", "1 5 donor", "1 7 donor", "3 2 3 13 cation", "3 3 4 15 cation", "3 6 8 32 cation", "5 6 8 9 10 32 rings", "6 18 19 22 23 25 26 rings", "6 21 28 29 30 31 33 rings", "6 3 4 13 15 17 24 rings" } } }, count { heavy-atom 35, 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 36 } } }