PC-Compounds ::= { { id { id cid 25237217 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 11, 14, 15, 16, 22, 5, 11, 33, 12, 7, 8, 11, 24, 9, 25, 26, 10, 27, 28, 10, 29, 30, 31, 32, 13, 34, 17, 18, 20, 21, 35, 16, 19, 17, 36, 19, 37, 38, 39, 40, 41, 42, 43, 44, 23, 45, 46, 47, 48, 49 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 12, rtop 13, rbottom 34, parity same, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -38131, 10, -4 }, { 47643, 10, -4 }, { 29275, 10, -4 }, { -29144, 10, -4 }, { -16392, 10, -4 }, { -52913, 10, -4 }, { -57182, 10, -4 }, { -63541, 10, -4 }, { -70658, 10, -4 }, { -70311, 10, -4 }, { -39436, 10, -4 }, { -7512, 10, -4 }, { 6928, 10, -4 }, { 55441, 10, -4 }, { 3427, 10, -3 }, { 25049, 10, -4 }, { 11379, 10, -4 }, { 16148, 10, -4 }, { 29819, 10, -4 }, { 61929, 10, -4 }, { 65777, 10, -4 }, { 2549, 10, -3 }, { 36072, 10, -4 }, { -52561, 10, -4 }, { -58074, 10, -4 }, { -49959, 10, -4 }, { -59676, 10, -4 }, { -70903, 10, -4 }, { -7877, 10, -3 }, { -72223, 10, -4 }, { -64317, 10, -4 }, { -80306, 10, -4 }, { -30715, 10, -4 }, { -10346, 10, -4 }, { 49177, 10, -4 }, { 4299, 10, -4 }, { 12826, 10, -4 }, { 36838, 10, -4 }, { 67949, 10, -4 }, { 68319, 10, -4 }, { 54259, 10, -4 }, { 72313, 10, -4 }, { 71977, 10, -4 }, { 60951, 10, -4 }, { 24498, 10, -4 }, { 15859, 10, -4 }, { 37183, 10, -4 }, { 45831, 10, -4 }, { 33471, 10, -4 } }, y { { -12248, 10, -4 }, { 3177, 10, -4 }, { -17446, 10, -4 }, { 8899, 10, -4 }, { 451, 10, -3 }, { 6111, 10, -4 }, { 564, 10, -3 }, { -1652, 10, -4 }, { -1495, 10, -4 }, { -10425, 10, -4 }, { -209, 10, -4 }, { 13812, 10, -4 }, { 10994, 10, -4 }, { 6315, 10, -4 }, { 5661, 10, -4 }, { -469, 10, -3 }, { -2025, 10, -4 }, { 21346, 10, -4 }, { 18679, 10, -4 }, { -6394, 10, -4 }, { 16856, 10, -4 }, { -27298, 10, -4 }, { -38117, 10, -4 }, { 16448, 10, -4 }, { 15704, 10, -4 }, { 17, 10, -3 }, { -7504, 10, -4 }, { 54, 10, -2 }, { 5828, 10, -4 }, { -7144, 10, -4 }, { -19388, 10, -4 }, { -13597, 10, -4 }, { 18766, 10, -4 }, { 24343, 10, -4 }, { 1034, 10, -3 }, { -10168, 10, -4 }, { 31542, 10, -4 }, { 26888, 10, -4 }, { -11237, 10, -4 }, { -4335, 10, -4 }, { -13598, 10, -4 }, { 13266, 10, -4 }, { 19512, 10, -4 }, { 25944, 10, -4 }, { -22869, 10, -4 }, { -31616, 10, -4 }, { -42767, 10, -4 }, { -3393, 10, -3 }, { -45861, 10, -4 } }, z { { -5219, 10, -4 }, { -447, 10, -3 }, { -7538, 10, -4 }, { -182, 10, -3 }, { -2844, 10, -4 }, { -1439, 10, -4 }, { 13275, 10, -4 }, { -9229, 10, -4 }, { 13475, 10, -4 }, { 1203, 10, -4 }, { -3144, 10, -4 }, { -1457, 10, -4 }, { -2261, 10, -4 }, { 7053, 10, -4 }, { -376, 10, -3 }, { -531, 10, -3 }, { -4559, 10, -4 }, { -713, 10, -4 }, { -1462, 10, -4 }, { 12321, 10, -4 }, { 3387, 10, -4 }, { 2057, 10, -4 }, { 2454, 10, -4 }, { -5089, 10, -4 }, { 17507, 10, -4 }, { 19455, 10, -4 }, { -17631, 10, -4 }, { -13295, 10, -4 }, { 1257, 10, -3 }, { 2271, 10, -3 }, { 3169, 10, -4 }, { -1905, 10, -4 }, { -2, 10, -4 }, { 397, 10, -4 }, { 1513, 10, -3 }, { -5871, 10, -4 }, { 1062, 10, -4 }, { -334, 10, -4 }, { 4557, 10, -4 }, { 20962, 10, -4 }, { 15338, 10, -4 }, { -4642, 10, -4 }, { 12004, 10, -4 }, { -343, 10, -4 }, { 12046, 10, -4 }, { -872, 10, -4 }, { -7398, 10, -4 }, { 5089, 10, -4 }, { 9725, 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 "018116E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 634047, 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 { 40606, 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 { "10763959 59 10879994644579058707", "11315181 36 17775286102000412737", "11719270 70 18408600375197543906", "11963148 33 18261104197282943994", "12166972 35 11530480034386494670", "12236239 1 17489592255401374637", "12516196 113 17917713513208969905", "12596602 18 17489873721708802419", "13073987 5 18340492166981687641", "13533116 47 18342177734885544427", "13668630 136 15574712495475403353", "13955234 65 18412824715597830088", "14251764 18 18271526489524175093", "14849402 71 18058447788802862192", "14863182 85 18410300186083451166", "15250474 111 18129653223180473055", "15537594 2 18272367581564934687", "15849732 13 13334733544607114200", "17492 89 18121777227953433314", "17844677 252 16950568796567519717", "18335252 114 9511464403022838738", "19377110 9 18130788923547992065", "20645477 70 18334294245389109543", "20735858 18 18411411818098165664", "20771845 171 17749402451589718766", "21150785 3 13840269182780054240", "21267235 1 18341052922433401318", "21315763 178 18202562874114857245", "21521721 280 18270680986879304392", "21623969 137 18259990374849673427", "22224240 67 18341888636996004496", "22956985 138 17754726140810372258", "23559900 14 18337948021323441817", "29717793 49 13190058687421121912", "3178227 256 18411699915856723408", "3663271 9 18131637760063677683", "4073 2 18263931097844028187", "4093350 32 17132120109058516414", "42630746 31 18413671301471115518", "4340502 62 18411418410577708750", "46194498 28 17458348549902585389", "465052 167 17749103384057509832", "5104073 3 18198909106591871945", "5758199 1 18272651294383188360", "58260988 393 16773516582255823040", "59682541 35 18272645788361527528", "59755656 215 18408323280834020996", "59755656 520 11887672866860521437" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44576, 10, -2 }, { 2003, 10, -2 }, { 259, 10, -2 }, { 98, 10, -2 }, { 2194, 10, -2 }, { 27, 10, -1 }, { 25, 10, -2 }, { 109, 10, -2 }, { 545, 10, -2 }, { -474, 10, -2 }, { 7, 10, -2 }, { 63, 10, -2 }, { 5, 10, -2 }, { -21, 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 { 915379, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2582, 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, 15, 23, 11, 12, 21, 13, 6, 16, 9, 20, 7, 8, 17, 2, 19, 5, 3, 14, 22, 10, 4, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.57", "11 0.57", "12 0.3", "13 0.09", "14 0.28", "15 0.08", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "22 0.28", "3 -0.36", "33 0.37", "34 0.06", "36 0.15", "37 0.15", "38 0.15", "4 -0.37", "5 -0.51", "6 0.06" } }, { 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 { 9, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "3 14 20 21 hydrophobe", "5 6 7 8 9 10 rings", "6 13 15 16 17 18 19 rings" } } }, count { heavy-atom 23, 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 } } }