PC-Compounds ::= { { id { id cid 20111736 }, 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 }, element { cl, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19 }, aid2 { 20, 9, 14, 15, 10, 16, 17, 11, 6, 7, 8, 11, 9, 21, 22, 10, 23, 24, 12, 13, 25, 26, 27, 28, 18, 29, 19, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 20, 43, 20, 44 }, order { single, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -4211, 10, -4 }, { 38088, 10, -4 }, { -35683, 10, -4 }, { 1999, 10, -4 }, { 693, 10, -4 }, { 13602, 10, -4 }, { -11583, 10, -4 }, { -565, 10, -4 }, { 26815, 10, -4 }, { -25031, 10, -4 }, { 1422, 10, -4 }, { -1326, 10, -4 }, { -926, 10, -4 }, { 41344, 10, -4 }, { 49753, 10, -4 }, { -40173, 10, -4 }, { -46907, 10, -4 }, { -245, 10, -3 }, { -2049, 10, -4 }, { -2812, 10, -4 }, { 13107, 10, -4 }, { 13643, 10, -4 }, { -9743, 10, -4 }, { -12206, 10, -4 }, { 2781, 10, -3 }, { 26654, 10, -4 }, { -27257, 10, -4 }, { -24234, 10, -4 }, { -1052, 10, -4 }, { -366, 10, -4 }, { 33046, 10, -4 }, { 44085, 10, -4 }, { 49768, 10, -4 }, { 47579, 10, -4 }, { 58161, 10, -4 }, { 52986, 10, -4 }, { -32138, 10, -4 }, { -44122, 10, -4 }, { -48087, 10, -4 }, { -43755, 10, -4 }, { -54834, 10, -4 }, { -51193, 10, -4 }, { -3033, 10, -4 }, { -2321, 10, -4 } }, y { { -52455, 10, -4 }, { 12385, 10, -4 }, { 19194, 10, -4 }, { 17983, 10, -4 }, { 7824, 10, -4 }, { 12448, 10, -4 }, { 14502, 10, -4 }, { -7514, 10, -4 }, { 7466, 10, -4 }, { 12631, 10, -4 }, { 13441, 10, -4 }, { -14119, 10, -4 }, { -14808, 10, -4 }, { 26152, 10, -4 }, { 3731, 10, -4 }, { 10683, 10, -4 }, { 22485, 10, -4 }, { -28017, 10, -4 }, { -28706, 10, -4 }, { -3531, 10, -3 }, { 933, 10, -3 }, { 23429, 10, -4 }, { 25325, 10, -4 }, { 10894, 10, -4 }, { 10239, 10, -4 }, { -3498, 10, -4 }, { 2027, 10, -4 }, { 17279, 10, -4 }, { -8699, 10, -4 }, { -10159, 10, -4 }, { 32994, 10, -4 }, { 27045, 10, -4 }, { 29812, 10, -4 }, { -6447, 10, -4 }, { 7311, 10, -4 }, { 325, 10, -3 }, { 8691, 10, -4 }, { 1078, 10, -4 }, { 15707, 10, -4 }, { 29423, 10, -4 }, { 27562, 10, -4 }, { 13577, 10, -4 }, { -33031, 10, -4 }, { -34266, 10, -4 } }, z { { 52, 10, -4 }, { 7835, 10, -4 }, { 586, 10, -3 }, { -2603, 10, -3 }, { -1581, 10, -4 }, { 6026, 10, -4 }, { 5528, 10, -4 }, { -1166, 10, -4 }, { -36, 10, -4 }, { -1668, 10, -4 }, { -15361, 10, -4 }, { 11096, 10, -4 }, { -13051, 10, -4 }, { 4093, 10, -4 }, { 6062, 10, -4 }, { 16882, 10, -4 }, { -2931, 10, -4 }, { 11474, 10, -4 }, { -12674, 10, -4 }, { -41, 10, -3 }, { 16546, 10, -4 }, { 6199, 10, -4 }, { 6313, 10, -4 }, { 15856, 10, -4 }, { -10599, 10, -4 }, { 287, 10, -4 }, { -3377, 10, -4 }, { -11569, 10, -4 }, { 20501, 10, -4 }, { -22835, 10, -4 }, { 6097, 10, -4 }, { -6484, 10, -4 }, { 10078, 10, -4 }, { 9493, 10, -4 }, { 1211, 10, -3 }, { -44, 10, -2 }, { 24037, 10, -4 }, { 13368, 10, -4 }, { 22566, 10, -4 }, { -10806, 10, -4 }, { 2679, 10, -4 }, { -7667, 10, -4 }, { 21101, 10, -4 }, { -22011, 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 "0132E17800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 529188, 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 { 20297, 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 { "10756046 70 17604441819653153916", "10764073 3 17388808682926227834", "11578080 2 16909521926699208964", "12293681 4 17981037841201799671", "12532896 13 18341891909185850188", "12549972 3 17559379457260586232", "12788726 201 17981304992013938114", "13004483 165 17622152890629706074", "13052359 8 18340203110860016483", "14178342 30 18267045915622979153", "14863182 85 18264511536856714877", "14866123 147 18411693322802758514", "14943834 7 17537454185300025212", "15906896 17 18269551822163962966", "1813 80 11170199687711142153", "18915476 22 17975394838131808253", "20197701 30 18411975854024328033", "204376 136 18413390929916456169", "21524375 3 18272928297782167640", "21731228 192 18411427227897563353", "23419403 2 16983548655577578807", "23558518 356 18055335096963949121", "23598288 3 17900280876567207816", "298252 57 16487247768543611228", "59755656 520 18412534414916941708", "6138700 20 17981894034658664686", "633830 44 17916875620629027309", "7364860 26 18053103917614793001", "77188 2 17114377602957497275", "81228 2 17905023082907606928", "81539 233 18338515214551330221" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39852, 10, -2 }, { 669, 10, -2 }, { 53, 10, -1 }, { 155, 10, -2 }, { 27, 10, -1 }, { 917, 10, -2 }, { 68, 10, -2 }, { -91, 10, -1 }, { -282, 10, -2 }, { -2, 10, 0 }, { 18, 10, -2 }, { -4, 10, -1 }, { -35, 10, -2 }, { -1, 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 { 788341, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2384, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 51, 63, 52, 9, 17, 37, 46, 41, 55, 54, 8, 31, 49, 53, 19, 13, 50, 36, 29, 38, 28, 48, 44, 57, 12, 15, 43, 39, 47, 35, 40, 59, 26, 6, 2, 32, 30, 20, 11, 7, 5, 33, 22, 23, 18, 56, 60, 58, 42, 45, 34, 16, 3, 24, 21, 4, 25, 14, 62, 10, 61, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.18", "10 0.27", "11 0.36", "12 -0.15", "13 -0.15", "14 0.27", "15 0.27", "16 0.27", "17 0.27", "18 -0.15", "19 -0.15", "2 -0.81", "20 0.18", "29 0.15", "3 -0.81", "30 0.15", "4 -0.56", "43 0.15", "44 0.15", "5 0.34", "8 -0.14", "9 0.27" } }, { 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 { 7, 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 { "4", "1 2 cation", "1 3 cation", "1 4 acceptor", "6 8 12 13 18 19 20 rings" } } }, count { heavy-atom 20, 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 } } }