PC-Compounds ::= { { id { id cid 5389289 }, 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 }, element { o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 13, 13, 13, 15, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 13, 15, 12, 16, 20, 21, 14, 23, 21, 10, 12, 12, 14, 9, 15, 16, 11, 17, 14, 24, 21, 25, 26, 18, 19, 28, 29, 30, 19, 27, 31, 22, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 28577, 10, -4 }, { -24668, 10, -4 }, { 54627, 10, -4 }, { -31454, 10, -4 }, { 5498, 10, -3 }, { -43339, 10, -4 }, { -27857, 10, -4 }, { 8501, 10, -4 }, { -4884, 10, -4 }, { -5057, 10, -3 }, { -47138, 10, -4 }, { -32302, 10, -4 }, { 3435, 10, -3 }, { -35563, 10, -4 }, { 15066, 10, -4 }, { -11207, 10, -4 }, { -62923, 10, -4 }, { 8925, 10, -4 }, { -4693, 10, -4 }, { 6868, 10, -3 }, { 49071, 10, -4 }, { 73274, 10, -4 }, { -19454, 10, -4 }, { -53105, 10, -4 }, { 3322, 10, -3 }, { 2985, 10, -3 }, { 14498, 10, -4 }, { -71733, 10, -4 }, { -6431, 10, -3 }, { -62284, 10, -4 }, { -10019, 10, -4 }, { 70663, 10, -4 }, { 74043, 10, -4 }, { 83999, 10, -4 }, { 67867, 10, -4 }, { 71191, 10, -4 }, { -17539, 10, -4 }, { -10935, 10, -4 }, { -20492, 10, -4 } }, y { { 11347, 10, -4 }, { 17783, 10, -4 }, { -1054, 10, -3 }, { -24832, 10, -4 }, { 7821, 10, -4 }, { 6137, 10, -4 }, { -3489, 10, -4 }, { 4826, 10, -4 }, { 6448, 10, -4 }, { -5232, 10, -4 }, { -16009, 10, -4 }, { 6277, 10, -4 }, { 567, 10, -4 }, { -14561, 10, -4 }, { 13325, 10, -4 }, { 16507, 10, -4 }, { -5866, 10, -4 }, { 23685, 10, -4 }, { 25335, 10, -4 }, { -12373, 10, -4 }, { 14, 10, -4 }, { -24386, 10, -4 }, { -22781, 10, -4 }, { -25038, 10, -4 }, { 2095, 10, -4 }, { -8907, 10, -4 }, { 30357, 10, -4 }, { -7277, 10, -4 }, { 3386, 10, -4 }, { -14147, 10, -4 }, { 33331, 10, -4 }, { -14027, 10, -4 }, { -3427, 10, -4 }, { -26081, 10, -4 }, { -33382, 10, -4 }, { -22957, 10, -4 }, { -31795, 10, -4 }, { -21266, 10, -4 }, { -14366, 10, -4 } }, z { { 4431, 10, -4 }, { -2675, 10, -4 }, { -6185, 10, -4 }, { 14201, 10, -4 }, { 78, 10, -2 }, { -9878, 10, -4 }, { 5881, 10, -4 }, { -523, 10, -3 }, { -702, 10, -3 }, { -9153, 10, -4 }, { -125, 10, -3 }, { -2211, 10, -4 }, { -2664, 10, -4 }, { 6122, 10, -4 }, { 2904, 10, -4 }, { -614, 10, -4 }, { -17492, 10, -4 }, { 9586, 10, -4 }, { 7764, 10, -4 }, { -4181, 10, -4 }, { 463, 10, -4 }, { -12165, 10, -4 }, { 21566, 10, -4 }, { -839, 10, -4 }, { -13458, 10, -4 }, { 524, 10, -4 }, { 16066, 10, -4 }, { -11149, 10, -4 }, { -23182, 10, -4 }, { -24623, 10, -4 }, { 12795, 10, -4 }, { 6468, 10, -4 }, { -7535, 10, -4 }, { -1086, 10, -3 }, { -9048, 10, -4 }, { -22821, 10, -4 }, { 27464, 10, -4 }, { 14852, 10, -4 }, { 28499, 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 "00523BE900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 624248, 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 { "10674148 151 18409727327302978249", "10803635 8 17458613528284204057", "11393246 34 18130793309184783582", "11796584 16 17968087676936830378", "12011746 2 18334849533147255039", "12555020 224 18334005130029595647", "12596602 18 15626224640964366154", "12760667 363 18342741792898141480", "12892183 10 13326589435614670709", "13402501 40 18410011056768292555", "13544592 145 18189324831668841209", "13862211 1 18060134340912559940", "14211702 104 18198912405765435302", "14251740 79 18186245021582907771", "14461889 52 18411974794317191960", "14931854 50 18187355502768556575", "15183329 4 17167857547932238606", "15188451 53 16056591101990179685", "15510800 12 18341907285206512030", "15880784 105 17418088849372438210", "17870717 6 18040715879129161471", "18393751 57 10375865307911798773", "20645477 56 9439411237165186601", "21279426 13 18260543459036381867", "21307412 95 18335136514525571847", "21315763 87 17632567288795556626", "21623969 137 17632579323678951326", "21682296 61 18059580152935177910", "23466295 7 17605858012468530603", "23559900 14 18189610712807477673", "25025965 108 17844229745480197662", "25122255 55 18341903957128622622", "293599 30 10809344429898966628", "3004659 81 18186517713826290196", "392239 28 14045454635297172143", "465052 167 17917992789520907180", "5104073 3 17775001233830805552", "5718773 13 18200867508911161615", "59755656 215 18261105257785885750", "6138700 20 18411697682405053743", "636775 8 18201450138937353478", "9862886 166 18260267473476002058" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42406, 10, -2 }, { 1691, 10, -2 }, { 274, 10, -2 }, { 137, 10, -2 }, { 2368, 10, -2 }, { 4, 10, -2 }, { -33, 10, -2 }, { 1326, 10, -2 }, { 738, 10, -2 }, { 59, 10, -2 }, { -92, 10, -2 }, { -138, 10, -2 }, { 82, 10, -2 }, { 221, 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 { 885388, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2385, 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, 25, 100, 101, 111, 152, 126, 42, 129, 59, 124, 49, 150, 164, 19, 159, 81, 13, 171, 168, 8, 144, 128, 32, 51, 60, 71, 94, 23, 139, 112, 109, 84, 4, 135, 82, 95, 97, 39, 40, 41, 119, 38, 169, 50, 69, 114, 35, 78, 157, 57, 113, 93, 145, 34, 149, 44, 87, 99, 130, 21, 108, 156, 16, 26, 121, 166, 47, 118, 172, 74, 155, 120, 37, 56, 63, 131, 22, 20, 88, 73, 160, 136, 127, 103, 163, 92, 90, 52, 110, 141, 27, 24, 102, 55, 64, 80, 86, 43, 53, 161, 58, 147, 148, 142, 67, 132, 122, 31, 36, 12, 29, 68, 116, 165, 138, 134, 170, 146, 11, 104, 143, 133, 6, 83, 117, 76, 75, 79, 54, 46, 174, 158, 70, 7, 162, 85, 5, 96, 154, 48, 17, 66, 91, 167, 98, 125, 10, 9, 106, 115, 14, 33, 62, 107, 77, 45, 61, 123, 153, 173, 105, 30, 15, 89, 72, 65, 140, 137, 2, 28, 151, 18, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.36", "10 0.17", "11 -0.15", "12 0.7", "13 0.34", "14 0.39", "15 0.39", "16 0.39", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.17", "20 0.28", "21 0.66", "23 0.28", "24 0.15", "27 0.15", "3 -0.43", "31 0.15", "4 -0.36", "5 -0.57", "6 -0.62", "7 -0.62", "8 -0.31", "9 -0.31" } }, { 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 { "4", "1 5 acceptor", "3 6 7 12 cation", "6 6 7 10 11 12 14 rings", "6 8 9 15 16 18 19 rings" } } }, count { heavy-atom 23, 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 } } }