PC-Compounds ::= { { id { id cid 1725587 }, 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, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 20, 20, 20, 21, 21, 22, 22 }, aid2 { 10, 11, 12, 14, 18, 19, 8, 9, 12, 18, 19, 20, 16, 19, 34, 10, 23, 24, 11, 25, 26, 27, 28, 29, 30, 13, 15, 31, 15, 17, 32, 17, 18, 33, 21, 35, 36, 22, 37, 38, 39 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 16, ltop 7, lbottom 18, right 17, rtop 33, rbottom 14, parity opposite, 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 }, conformers { { x { { -47358, 10, -4 }, { -9652, 10, -4 }, { 8016, 10, -4 }, { 5302, 10, -3 }, { -31231, 10, -4 }, { 31462, 10, -4 }, { 33631, 10, -4 }, { -4301, 10, -3 }, { -25723, 10, -4 }, { -53279, 10, -4 }, { -36916, 10, -4 }, { -22813, 10, -4 }, { -25276, 10, -4 }, { -3633, 10, -4 }, { -12815, 10, -4 }, { 20302, 10, -4 }, { 10226, 10, -4 }, { 18585, 10, -4 }, { 40889, 10, -4 }, { 34738, 10, -4 }, { 34381, 10, -4 }, { 26456, 10, -4 }, { -4774, 10, -3 }, { -39832, 10, -4 }, { -20958, 10, -4 }, { -18177, 10, -4 }, { -61536, 10, -4 }, { -5751, 10, -3 }, { -41047, 10, -4 }, { -33057, 10, -4 }, { -34795, 10, -4 }, { -10872, 10, -4 }, { 13275, 10, -4 }, { 37616, 10, -4 }, { 44809, 10, -4 }, { 27592, 10, -4 }, { 41112, 10, -4 }, { 26718, 10, -4 }, { 19609, 10, -4 } }, y { { -22766, 10, -4 }, { 9398, 10, -4 }, { -4643, 10, -4 }, { 3299, 10, -4 }, { 188, 10, -4 }, { -4556, 10, -4 }, { 16161, 10, -4 }, { 23, 10, -4 }, { -12999, 10, -4 }, { -9894, 10, -4 }, { -22225, 10, -4 }, { 11349, 10, -4 }, { 24583, 10, -4 }, { 21537, 10, -4 }, { 31205, 10, -4 }, { 14244, 10, -4 }, { 23273, 10, -4 }, { 522, 10, -4 }, { 4689, 10, -4 }, { -1782, 10, -3 }, { -27398, 10, -4 }, { -38166, 10, -4 }, { 9874, 10, -4 }, { -298, 10, -3 }, { -17177, 10, -4 }, { -12322, 10, -4 }, { -10919, 10, -4 }, { -6517, 10, -4 }, { -18925, 10, -4 }, { -32377, 10, -4 }, { 2906, 10, -3 }, { 41734, 10, -4 }, { 33077, 10, -4 }, { 24693, 10, -4 }, { -17676, 10, -4 }, { -206, 10, -2 }, { -25568, 10, -4 }, { -44812, 10, -4 }, { -40527, 10, -4 } }, z { { 784, 10, -4 }, { -3193, 10, -4 }, { 6659, 10, -4 }, { -1368, 10, -4 }, { -922, 10, -4 }, { 4072, 10, -4 }, { -4191, 10, -4 }, { 7861, 10, -4 }, { -4232, 10, -4 }, { 2514, 10, -4 }, { -893, 10, -3 }, { -467, 10, -4 }, { 2325, 10, -4 }, { -2131, 10, -4 }, { 1245, 10, -4 }, { -1969, 10, -4 }, { -4332, 10, -4 }, { 3505, 10, -4 }, { -578, 10, -4 }, { 8899, 10, -4 }, { -2543, 10, -4 }, { -3008, 10, -4 }, { 8572, 10, -4 }, { 1792, 10, -3 }, { 472, 10, -3 }, { -12152, 10, -4 }, { 9627, 10, -4 }, { -7024, 10, -4 }, { -18539, 10, -4 }, { -10293, 10, -4 }, { 4797, 10, -4 }, { 2751, 10, -4 }, { -7974, 10, -4 }, { -7926, 10, -4 }, { 13193, 10, -4 }, { 16723, 10, -4 }, { -10884, 10, -4 }, { -11575, 10, -4 }, { 5062, 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 "001A549300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 446047, 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 { 5077, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10616163 171 18412826863213054398", "108634 29 17822583797175356106", "11552529 35 17988922262747555905", "12107183 9 17909840838228852801", "12422481 6 18125181354945045513", "12553582 1 18339630248116885631", "12596602 18 17203050793328701939", "13255334 9 18267587897092224350", "13544653 18 18260834816985976601", "13583140 156 17702359811523408040", "13631057 29 18341895212353687544", "14576447 43 18335138717621916904", "14767858 380 18115882965366130284", "14863182 85 18263365957304324628", "15196674 1 18336546014742456272", "15352361 1 18409728478179769427", "15537594 2 18337686277236071563", "17492 89 18337953372578450914", "1813 80 17749400247485181053", "19141452 34 18122063096175363592", "20028762 73 18199466739507902846", "20291156 8 18410008866609044321", "21267235 1 18337117842414292880", "21673915 165 18411418401702879026", "221490 88 18265900147022948698", "23379529 103 17982176608814849766", "23559900 14 18267856203825819104", "3004659 81 18113612412943923479", "314194 84 18267305511909332219", "3246872 21 18197209454594128375", "3737641 26 18341059544476828250", "46194498 28 17170102901516913005", "463206 1 18265334099955378507", "5104073 3 18268987596911360088", "5309563 4 18193843871361139379", "56633871 153 18342183211686628763", "6823239 73 17843980156313571422", "9709674 26 18261681384978293018" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41433, 10, -2 }, { 104, 10, -1 }, { 4, 10, 0 }, { 77, 10, -2 }, { 221, 10, -2 }, { 142, 10, -2 }, { 3, 10, -2 }, { 632, 10, -2 }, { 61, 10, -2 }, { -54, 10, -2 }, { -53, 10, -2 }, { 8, 10, -2 }, { 15, 10, -2 }, { -59, 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 { 88462, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2298, 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, 31, 14, 41, 20, 17, 43, 33, 19, 36, 8, 27, 38, 7, 42, 40, 34, 26, 39, 28, 24, 4, 3, 25, 23, 10, 15, 11, 32, 16, 35, 2, 13, 44, 22, 18, 29, 5, 21, 37, 9, 12, 30, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.56", "10 0.28", "11 0.28", "12 0.22", "13 -0.15", "14 0.09", "15 -0.15", "16 0.12", "17 -0.11", "18 0.62", "19 0.69", "2 -0.28", "20 0.44", "21 -0.29", "22 -0.3", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.82", "6 -0.42", "7 -0.54", "8 0.37", "9 0.37" } }, { 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 { 56, 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 1 acceptor", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "5 2 12 13 14 15 rings", "5 6 7 16 18 19 rings", "6 1 5 8 9 10 11 rings" } } }, count { heavy-atom 22, 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 } } }