PC-Compounds ::= { { id { id cid 1017823 }, 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 }, element { s, o, o, 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, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 18, 18, 18, 20, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26 }, aid2 { 14, 17, 9, 16, 19, 22, 16, 19, 21, 26, 20, 17, 20, 39, 10, 11, 12, 27, 28, 29, 30, 31, 32, 33, 34, 35, 14, 15, 18, 16, 17, 19, 36, 37, 38, 21, 23, 24, 40, 41, 25, 42, 43, 44, 45, 26, 46, 47 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, 45, 46, 47 }, conformers { { x { { -5613, 10, -4 }, { -41865, 10, -4 }, { 18608, 10, -4 }, { -34345, 10, -4 }, { 1157, 10, -4 }, { 45139, 10, -4 }, { 17871, 10, -4 }, { 18608, 10, -4 }, { -55203, 10, -4 }, { -58972, 10, -4 }, { -64354, 10, -4 }, { -55737, 10, -4 }, { -15276, 10, -4 }, { -18719, 10, -4 }, { -1149, 10, -4 }, { -32139, 10, -4 }, { 5324, 10, -4 }, { -24799, 10, -4 }, { 5911, 10, -4 }, { 24341, 10, -4 }, { 39061, 10, -4 }, { 2619, 10, -3 }, { 47464, 10, -4 }, { 39746, 10, -4 }, { 60352, 10, -4 }, { 58399, 10, -4 }, { -55852, 10, -4 }, { -69837, 10, -4 }, { -54709, 10, -4 }, { -61365, 10, -4 }, { -63621, 10, -4 }, { -74828, 10, -4 }, { -51421, 10, -4 }, { -66133, 10, -4 }, { -50488, 10, -4 }, { -20216, 10, -4 }, { -28552, 10, -4 }, { -33319, 10, -4 }, { 24962, 10, -4 }, { 20869, 10, -4 }, { 27439, 10, -4 }, { 45014, 10, -4 }, { 45815, 10, -4 }, { 38643, 10, -4 }, { 45103, 10, -4 }, { 69873, 10, -4 }, { 65046, 10, -4 } }, y { { -13356, 10, -4 }, { -895, 10, -4 }, { 2425, 10, -3 }, { -18647, 10, -4 }, { 34265, 10, -4 }, { -4924, 10, -4 }, { -26795, 10, -4 }, { -3533, 10, -4 }, { -5882, 10, -4 }, { -6525, 10, -4 }, { 3803, 10, -4 }, { -19762, 10, -4 }, { 10418, 10, -4 }, { -261, 10, -3 }, { 11826, 10, -4 }, { -8297, 10, -4 }, { -324, 10, -4 }, { 21808, 10, -4 }, { 24298, 10, -4 }, { -16436, 10, -4 }, { -16771, 10, -4 }, { 36338, 10, -4 }, { -27234, 10, -4 }, { 34327, 10, -4 }, { -21465, 10, -4 }, { -7875, 10, -4 }, { 258, 10, -3 }, { -7487, 10, -4 }, { -15001, 10, -4 }, { 4652, 10, -4 }, { 13882, 10, -4 }, { 637, 10, -4 }, { -27742, 10, -4 }, { -22735, 10, -4 }, { -19861, 10, -4 }, { 31082, 10, -4 }, { 23497, 10, -4 }, { 20096, 10, -4 }, { 4338, 10, -4 }, { 44491, 10, -4 }, { 38785, 10, -4 }, { -37724, 10, -4 }, { 43393, 10, -4 }, { 31659, 10, -4 }, { 26078, 10, -4 }, { -26572, 10, -4 }, { 597, 10, -4 } }, z { { 1629, 10, -4 }, { -2931, 10, -4 }, { 297, 10, -3 }, { 9473, 10, -4 }, { -8018, 10, -4 }, { -2144, 10, -4 }, { 919, 10, -4 }, { -1062, 10, -4 }, { -1852, 10, -4 }, { 12941, 10, -4 }, { -9313, 10, -4 }, { -8219, 10, -4 }, { 409, 10, -4 }, { 1755, 10, -4 }, { -803, 10, -4 }, { 3267, 10, -4 }, { -3, 10, -2 }, { 206, 10, -4 }, { -2384, 10, -4 }, { -438, 10, -4 }, { -1071, 10, -4 }, { 1747, 10, -4 }, { -732, 10, -4 }, { 8177, 10, -4 }, { -1696, 10, -4 }, { -2531, 10, -4 }, { 18188, 10, -4 }, { 14075, 10, -4 }, { 18366, 10, -4 }, { -19824, 10, -4 }, { -5067, 10, -4 }, { -8935, 10, -4 }, { -2126, 10, -4 }, { -10039, 10, -4 }, { -17843, 10, -4 }, { 3763, 10, -4 }, { -9938, 10, -4 }, { 6867, 10, -4 }, { -2146, 10, -4 }, { 6769, 10, -4 }, { -8858, 10, -4 }, { 9, 10, -3 }, { 7434, 10, -4 }, { 1874, 10, -3 }, { 3363, 10, -4 }, { -177, 10, -3 }, { -3398, 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 "000F87DF00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 622182, 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 { 40597, 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 { "10411042 1 18410293583932388782", "1100329 8 18339361967206413886", "11265709 11 18410296878462455163", "12107183 9 18199198300136588001", "12166972 35 17822017471704499262", "12516196 113 18411138017532050802", "12645989 146 18270404880701806822", "12717326 120 16228310736462602227", "12788726 201 18043245747699567779", "13140716 1 18266751349121732891", "13533116 47 18272369823379880208", "13862211 1 18410573959403447998", "14068700 675 18201716237012804345", "14784336 7 17772750708915681105", "14787075 74 18187373086612391314", "14840074 17 18131630067102511223", "15081414 286 18262804094025614917", "15927050 60 17909550898193406710", "16087824 20 18120654622962396357", "167882 2 18264773340318967396", "17492 89 18122343738762277855", "17980427 23 17846228704810347113", "1813 80 18200888278771209022", "18222031 100 18412538795435417498", "20028762 73 18131066056461408143", "20612939 158 18411980299879721837", "20642791 35 18408317804513556170", "20721686 56 18336828688711134664", "21049683 271 18261404372562455700", "21236236 1 18267586814955248289", "21267235 1 18338244773477634254", "21279426 13 18334005086974668253", "22182313 1 18115568440041154645", "23352939 185 18342462517329828168", "23402539 116 18340484474468634695", "23559900 14 18409161147607691185", "24771293 8 18273208729709163872", "24771750 20 17899997202482839892", "249999 5 18270395135257098576", "25147074 1 18270137754751577633", "283562 15 18191308169850476106", "3004659 81 17895196576129512582", "314194 84 18409736153107538083", "329604 57 18334019363271691838", "335352 9 18409446948122825845", "3421961 26 18411419540038089032", "350125 39 18411141324651626441", "4093350 32 17131563824983826996", "5104073 3 18269570476061498555", "5283173 99 17823974541776350757", "532947 4 18337952423274049336", "59755656 215 18338519776054869460", "67856867 119 18272369819221582017", "8863177 126 17823997808242506115", "9709674 26 18189898798255496955" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49872, 10, -2 }, { 1466, 10, -2 }, { 408, 10, -2 }, { 82, 10, -2 }, { 659, 10, -2 }, { 372, 10, -2 }, { -7, 10, -2 }, { -925, 10, -2 }, { 84, 10, -2 }, { -561, 10, -2 }, { -9, 10, -2 }, { 79, 10, -2 }, { 1, 10, -2 }, { 81, 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 { 1046381, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 285, 10, 0 } } } } }, 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 { 2, 25, 29, 15, 11, 24, 16, 20, 32, 27, 31, 23, 14, 9, 10, 7, 18, 22, 19, 21, 34, 12, 6, 17, 28, 30, 13, 5, 4, 26, 33, 8, 3, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.08", "13 -0.18", "14 -0.05", "15 -0.09", "16 0.81", "17 0.1", "18 0.18", "19 0.81", "2 -0.43", "20 0.71", "21 0.05", "22 0.28", "23 -0.15", "25 -0.15", "26 -0.01", "3 -0.43", "39 0.37", "4 -0.57", "42 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.28", "7 -0.57", "8 -0.49", "9 0.28" } }, { 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "4 9 10 11 12 hydrophobe", "5 1 13 14 15 17 rings", "5 6 21 23 25 26 rings" } } }, count { heavy-atom 26, 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 5 } } }