PC-Compounds ::= { { id { id cid 5381219 }, 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 { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23 }, aid2 { 14, 18, 19, 20, 22, 44, 18, 13, 16, 17, 7, 10, 12, 8, 24, 25, 9, 26, 27, 11, 28, 29, 11, 18, 30, 31, 14, 21, 15, 32, 33, 15, 22, 19, 34, 35, 20, 36, 37, 38, 39, 40, 41, 23, 42, 23, 43 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 { { -485, 10, -4 }, { -42482, 10, -4 }, { -19449, 10, -4 }, { 8226, 10, -4 }, { -26017, 10, -4 }, { 24813, 10, -4 }, { 38073, 10, -4 }, { 48049, 10, -4 }, { 48112, 10, -4 }, { 23069, 10, -4 }, { 34218, 10, -4 }, { 13599, 10, -4 }, { -22951, 10, -4 }, { 1273, 10, -4 }, { -9898, 10, -4 }, { -26883, 10, -4 }, { -3857, 10, -3 }, { 9925, 10, -4 }, { -30205, 10, -4 }, { -41626, 10, -4 }, { 14537, 10, -4 }, { -877, 10, -3 }, { 3442, 10, -4 }, { 42572, 10, -4 }, { 36577, 10, -4 }, { 58075, 10, -4 }, { 45397, 10, -4 }, { 55382, 10, -4 }, { 51267, 10, -4 }, { 32413, 10, -4 }, { 3413, 10, -3 }, { -3117, 10, -3 }, { -22119, 10, -4 }, { -34721, 10, -4 }, { -17531, 10, -4 }, { -3776, 10, -3 }, { -46859, 10, -4 }, { -22207, 10, -4 }, { -31453, 10, -4 }, { -51272, 10, -4 }, { -34021, 10, -4 }, { 23864, 10, -4 }, { 452, 10, -3 }, { -16742, 10, -4 } }, y { { 6868, 10, -4 }, { 20158, 10, -4 }, { -36701, 10, -4 }, { 27666, 10, -4 }, { 3287, 10, -4 }, { -1715, 10, -4 }, { -6627, 10, -4 }, { 4515, 10, -4 }, { 15089, 10, -4 }, { 11046, 10, -4 }, { 21235, 10, -4 }, { -11212, 10, -4 }, { -9438, 10, -4 }, { -6572, 10, -4 }, { -14874, 10, -4 }, { 1629, 10, -4 }, { 8901, 10, -4 }, { 16009, 10, -4 }, { 15008, 10, -4 }, { 22106, 10, -4 }, { -24805, 10, -4 }, { -28303, 10, -4 }, { -3327, 10, -3 }, { -13371, 10, -4 }, { -12385, 10, -4 }, { 254, 10, -4 }, { 9159, 10, -4 }, { 22937, 10, -4 }, { 10569, 10, -4 }, { 28265, 10, -4 }, { 27062, 10, -4 }, { -16522, 10, -4 }, { -8006, 10, -4 }, { -5644, 10, -4 }, { -1884, 10, -4 }, { 10707, 10, -4 }, { 1898, 10, -4 }, { 22359, 10, -4 }, { 13674, 10, -4 }, { 25996, 10, -4 }, { 29702, 10, -4 }, { -29161, 10, -4 }, { -43748, 10, -4 }, { -45608, 10, -4 } }, z { { 763, 10, -3 }, { -12548, 10, -4 }, { 259, 10, -3 }, { 10651, 10, -4 }, { 3403, 10, -4 }, { -156, 10, -3 }, { -6955, 10, -4 }, { -10195, 10, -4 }, { 718, 10, -4 }, { 2384, 10, -4 }, { 2288, 10, -4 }, { -635, 10, -4 }, { 9901, 10, -4 }, { 3902, 10, -4 }, { 5069, 10, -4 }, { -11171, 10, -4 }, { 8587, 10, -4 }, { 7223, 10, -4 }, { -17714, 10, -4 }, { 1574, 10, -4 }, { -3957, 10, -4 }, { 1653, 10, -4 }, { -2839, 10, -4 }, { 445, 10, -4 }, { -16167, 10, -4 }, { -11396, 10, -4 }, { -1978, 10, -3 }, { -1656, 10, -4 }, { 10207, 10, -4 }, { -5943, 10, -4 }, { 11579, 10, -4 }, { 8287, 10, -4 }, { 20755, 10, -4 }, { -13681, 10, -4 }, { -15635, 10, -4 }, { 19367, 10, -4 }, { 692, 10, -3 }, { -16181, 10, -4 }, { -28508, 10, -4 }, { 4988, 10, -4 }, { 3765, 10, -4 }, { -744, 10, -3 }, { -5525, 10, -4 }, { -225, 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 "00521C6300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 595818, 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 { 40641, 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 { "10165383 225 18335996297994841069", "105312 117 18334857229691707148", "10693767 8 17772464595216262959", "10967382 1 18341624680937699634", "1100329 8 17114954288395893832", "12363563 72 10519699020741710701", "12403259 226 17837775886680175538", "12730499 353 18335985256013484209", "12769317 202 18266449911036563085", "12969540 114 18412259528193053980", "13140716 1 18412826910911635386", "13464514 151 18340770338426706773", "13583140 156 17095792313126613056", "138480 1 17546169601698547923", "14251751 93 18336545044259143594", "14713325 29 18189903195489793778", "14790565 3 18269008513223269224", "16945 1 18341620269900895538", "17357779 13 17908410704055648111", "18186145 218 18413389830378077692", "18219364 16 18411149042913072963", "19784866 34 18412262796388859329", "21279426 13 18341624689954856942", "21524375 3 18334294288281020195", "22182313 1 17986116429791374560", "22907989 373 17975126853462303383", "23419403 2 17610662667548861147", "23493267 7 17894916234775741968", "23536364 44 17547301008170040398", "23559900 14 18272378581709070966", "238 59 17902196006995577677", "25 1 18339078190189814983", "2748010 2 18199195164477892130", "335352 9 18340212904023897974", "350125 39 18267030642259890123", "3524813 1 18334296469955354573", "394222 165 17969220040817043538", "474 4 18267580217790497193", "59755656 215 18410858780834441211", "633830 44 18130511842275631396", "7226269 152 18343294865181487688", "7399639 24 17263558207022626856", "81228 2 17757830409288735283", "9862522 239 18261663856958008974" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44487, 10, -2 }, { 826, 10, -2 }, { 372, 10, -2 }, { 113, 10, -2 }, { 194, 10, -2 }, { 261, 10, -2 }, { 31, 10, -2 }, { -648, 10, -2 }, { 194, 10, -2 }, { -118, 10, -2 }, { -17, 10, -2 }, { -73, 10, -2 }, { -46, 10, -2 }, { 113, 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 { 969334, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2389, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 5, 9, 14, 10, 11, 4, 1, 12, 3, 13, 8, 6, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.23", "10 -0.12", "11 0.14", "12 0.03", "13 0.41", "14 0.08", "15 -0.14", "16 0.27", "17 0.27", "18 0.71", "19 0.28", "2 -0.56", "20 0.28", "21 -0.15", "22 0.08", "23 -0.15", "3 -0.53", "4 -0.57", "42 0.15", "43 0.15", "44 0.45", "5 -0.81", "6 -0.17", "7 0.14" } }, { 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 { 4, 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 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "6 1 6 10 12 14 18 rings", "6 12 14 15 21 22 23 rings", "6 2 5 16 17 19 20 rings", "6 6 7 8 9 10 11 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 3 } } }