PC-Compounds ::= { { id { id cid 5743585 }, 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 { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19 }, aid2 { 12, 14, 13, 17, 18, 17, 7, 8, 12, 13, 14, 15, 9, 20, 21, 10, 22, 23, 11, 24, 25, 11, 26, 27, 28, 29, 13, 30, 16, 31, 32, 33, 17, 34, 19, 35, 36, 37, 38, 39 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 5, bottom 13, below 30, parity any, type tetrahedral }, planar { left 14, ltop 1, lbottom 6, right 16, rtop 17, 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 }, conformers { { x { { 2476, 10, -4 }, { -21943, 10, -4 }, { 31294, 10, -4 }, { 37456, 10, -4 }, { -23804, 10, -4 }, { 748, 10, -4 }, { -1943, 10, -3 }, { -26249, 10, -4 }, { -29896, 10, -4 }, { -3694, 10, -3 }, { -33216, 10, -4 }, { -13911, 10, -4 }, { -12453, 10, -4 }, { 9872, 10, -4 }, { 4667, 10, -4 }, { 2293, 10, -3 }, { 31448, 10, -4 }, { 39077, 10, -4 }, { 37874, 10, -4 }, { -10057, 10, -4 }, { -18032, 10, -4 }, { -29775, 10, -4 }, { -17235, 10, -4 }, { -26233, 10, -4 }, { -39033, 10, -4 }, { -46569, 10, -4 }, { -38274, 10, -4 }, { -4145, 10, -3 }, { -24535, 10, -4 }, { -1709, 10, -3 }, { 12201, 10, -4 }, { -3937, 10, -4 }, { 8694, 10, -4 }, { 2784, 10, -3 }, { 49567, 10, -4 }, { 3536, 10, -3 }, { 4371, 10, -3 }, { 2741, 10, -3 }, { 41385, 10, -4 } }, y { { -1158, 10, -4 }, { -27443, 10, -4 }, { 9078, 10, -4 }, { -2608, 10, -4 }, { 537, 10, -4 }, { -21728, 10, -4 }, { 5435, 10, -4 }, { 11673, 10, -4 }, { 14712, 10, -4 }, { 21154, 10, -4 }, { 26322, 10, -4 }, { -8683, 10, -4 }, { -20346, 10, -4 }, { -12567, 10, -4 }, { -32286, 10, -4 }, { -12098, 10, -4 }, { -1639, 10, -4 }, { 20317, 10, -4 }, { 31329, 10, -4 }, { 11106, 10, -4 }, { -2754, 10, -4 }, { 7763, 10, -4 }, { 17587, 10, -4 }, { 18591, 10, -4 }, { 9025, 10, -4 }, { 15914, 10, -4 }, { 29591, 10, -4 }, { 32235, 10, -4 }, { 32982, 10, -4 }, { -12699, 10, -4 }, { -38647, 10, -4 }, { -38489, 10, -4 }, { -27819, 10, -4 }, { -19097, 10, -4 }, { 17319, 10, -4 }, { 23881, 10, -4 }, { 40098, 10, -4 }, { 34302, 10, -4 }, { 27854, 10, -4 } }, z { { -11467, 10, -4 }, { 2877, 10, -4 }, { 4494, 10, -4 }, { -14464, 10, -4 }, { -436, 10, -3 }, { 4049, 10, -4 }, { 8788, 10, -4 }, { -13632, 10, -4 }, { 14979, 10, -4 }, { -8174, 10, -4 }, { 5674, 10, -4 }, { -9933, 10, -4 }, { -358, 10, -4 }, { -789, 10, -4 }, { 13263, 10, -4 }, { 2118, 10, -4 }, { -388, 10, -3 }, { 248, 10, -4 }, { 10565, 10, -4 }, { 8421, 10, -4 }, { 15932, 10, -4 }, { -23257, 10, -4 }, { -15633, 10, -4 }, { 24554, 10, -4 }, { 17129, 10, -4 }, { -7649, 10, -4 }, { -15038, 10, -4 }, { 9825, 10, -4 }, { 4886, 10, -4 }, { -1962, 10, -3 }, { 8516, 10, -4 }, { 15928, 10, -4 }, { 22405, 10, -4 }, { 8771, 10, -4 }, { -767, 10, -4 }, { -9424, 10, -4 }, { 7626, 10, -4 }, { 11821, 10, -4 }, { 20337, 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 "0057A3E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 349939, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10670039 82 17904775723621857756", "10968037 57 10881665880736457728", "11221954 11 18200878486646869068", "11615756 256 18340493386589103204", "11640471 11 18127400168861153685", "11725454 13 16517905361524993013", "12173636 292 18337107968326840198", "12633257 1 18263344972368559408", "13134695 92 17396694294542889515", "13140716 1 18187921742688084266", "13965767 371 17896021183959150116", "14123250 116 18131636698563625545", "14123255 52 18338235968488488465", "14142880 1 18189601899328319285", "14178342 30 18114459084638050774", "14251764 38 18199740509545438496", "14787075 74 18343294903851601511", "14955137 171 17903074430682018714", "15295992 7 18336554845712051906", "15534591 1 18271808990929510927", "1741750 31 18411696582349957374", "18186145 218 18343025454292832644", "18219364 16 18335423434935160081", "20304884 271 18342460339538705006", "20510252 161 18193554690759113666", "20671657 1 18264763255756978682", "20671657 53 11959433549391765847", "21095088 737 18200018668343049325", "21524375 3 18337673001429213647", "21639500 275 18048303454195598957", "21864079 5 18200594670565037137", "22182937 141 18341055197837945601", "22749437 52 18341323509135955032", "23227448 37 18342176708483461837", "23557571 272 17904772429075343126", "23558518 356 18263367043667436118", "23559900 14 18272653416608677022", "283562 15 18191301778770880099", "46194498 28 11886229156537222601", "474 4 18269549459932002073", "495365 180 17680134184769019317", "5262128 65 14260765301162079923", "526903 126 18341604970916072777", "57003041 12 18408889567787393587", "633830 44 18200596895241870068", "7399639 24 17913498119009576390", "7808743 9 18043264620350615676", "81228 2 17971201571181916762", "84936 182 18194955249619108993", "9981440 41 18056178405887854346" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36729, 10, -2 }, { 724, 10, -2 }, { 379, 10, -2 }, { 135, 10, -2 }, { 316, 10, -2 }, { 29, 10, -2 }, { 1, 10, -2 }, { -739, 10, -2 }, { 5, 10, -2 }, { 52, 10, -2 }, { -164, 10, -2 }, { -35, 10, -2 }, { -16, 10, -2 }, { 45, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 738424, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2179, 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, 24, 23, 17, 14, 4, 20, 2, 12, 13, 7, 19, 22, 11, 5, 9, 3, 18, 10, 6, 15, 8, 21, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.33", "12 0.56", "13 0.57", "14 0.21", "15 0.3", "16 -0.14", "17 0.71", "18 0.28", "2 -0.57", "3 -0.43", "34 0.15", "4 -0.57", "5 -0.81", "6 -0.47", "7 0.27", "8 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 58, 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 { "5", "1 2 acceptor", "1 4 acceptor", "1 5 cation", "5 1 6 12 13 14 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }