PC-Compounds ::= { { id { id cid 53586828 }, 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, 48, 49, 50, 51, 52, 53 }, element { o, o, o, o, n, n, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 13, 20, 23, 21, 24, 22, 25, 7, 9, 12, 10, 11, 13, 8, 26, 27, 10, 28, 29, 11, 30, 31, 32, 33, 34, 35, 14, 36, 37, 15, 38, 39, 40, 16, 41, 17, 42, 18, 19, 21, 43, 20, 44, 22, 22, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { double, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 13, lbottom 41, right 16, rtop 42, rbottom 17, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 20064, 10, -4 }, { -51824, 10, -4 }, { -3392, 10, -3 }, { -55497, 10, -4 }, { 50386, 10, -4 }, { 30365, 10, -4 }, { 50475, 10, -4 }, { 36277, 10, -4 }, { 51668, 10, -4 }, { 30332, 10, -4 }, { 43365, 10, -4 }, { 60699, 10, -4 }, { 19678, 10, -4 }, { 58538, 10, -4 }, { 7059, 10, -4 }, { -4459, 10, -4 }, { -17824, 10, -4 }, { -19635, 10, -4 }, { -28665, 10, -4 }, { -41319, 10, -4 }, { -32287, 10, -4 }, { -4313, 10, -3 }, { -49113, 10, -4 }, { -22323, 10, -4 }, { -58909, 10, -4 }, { 57165, 10, -4 }, { 54177, 10, -4 }, { 36481, 10, -4 }, { 29662, 10, -4 }, { 6215, 10, -3 }, { 48655, 10, -4 }, { 20154, 10, -4 }, { 35998, 10, -4 }, { 48823, 10, -4 }, { 41856, 10, -4 }, { 70783, 10, -4 }, { 60151, 10, -4 }, { 62237, 10, -4 }, { 47998, 10, -4 }, { 64115, 10, -4 }, { 7625, 10, -4 }, { -4449, 10, -4 }, { -11105, 10, -4 }, { -26697, 10, -4 }, { -5858, 10, -3 }, { -42206, 10, -4 }, { -45721, 10, -4 }, { -25453, 10, -4 }, { -18353, 10, -4 }, { -14742, 10, -4 }, { -69033, 10, -4 }, { -52041, 10, -4 }, { -58751, 10, -4 } }, y { { -25023, 10, -4 }, { -16902, 10, -4 }, { 26, 10, -1 }, { 10217, 10, -4 }, { 1641, 10, -4 }, { -6589, 10, -4 }, { 13356, 10, -4 }, { 16915, 10, -4 }, { -1127, 10, -3 }, { 7296, 10, -4 }, { -13213, 10, -4 }, { 273, 10, -3 }, { -1332, 10, -3 }, { 15043, 10, -4 }, { -588, 10, -3 }, { -127, 10, -2 }, { -6696, 10, -4 }, { 6966, 10, -4 }, { -14677, 10, -4 }, { -8997, 10, -4 }, { 12646, 10, -4 }, { 4664, 10, -4 }, { -3076, 10, -3 }, { 33436, 10, -4 }, { 15116, 10, -4 }, { 11835, 10, -4 }, { 22401, 10, -4 }, { 26932, 10, -4 }, { 17587, 10, -4 }, { -13312, 10, -4 }, { -19074, 10, -4 }, { 10431, 10, -4 }, { 7763, 10, -4 }, { -9462, 10, -4 }, { -2395, 10, -3 }, { 2951, 10, -4 }, { -6049, 10, -4 }, { 24244, 10, -4 }, { 16365, 10, -4 }, { 13898, 10, -4 }, { 4747, 10, -4 }, { -23446, 10, -4 }, { 12867, 10, -4 }, { -25232, 10, -4 }, { -35515, 10, -4 }, { -32352, 10, -4 }, { -356, 10, -2 }, { 4386, 10, -3 }, { 30191, 10, -4 }, { 33323, 10, -4 }, { 19223, 10, -4 }, { 23077, 10, -4 }, { 701, 10, -3 } }, z { { -1817, 10, -4 }, { 6155, 10, -4 }, { -5352, 10, -4 }, { 1878, 10, -4 }, { 7506, 10, -4 }, { -11537, 10, -4 }, { -1324, 10, -4 }, { -5997, 10, -4 }, { 572, 10, -4 }, { -16239, 10, -4 }, { -12171, 10, -4 }, { 17844, 10, -4 }, { -5658, 10, -4 }, { 26479, 10, -4 }, { -38, 10, -2 }, { -413, 10, -3 }, { -2548, 10, -4 }, { -4707, 10, -4 }, { 11, 10, -2 }, { 2589, 10, -4 }, { -3219, 10, -4 }, { 429, 10, -4 }, { 8172, 10, -4 }, { -905, 10, -3 }, { 14826, 10, -4 }, { -9894, 10, -4 }, { 3549, 10, -4 }, { -10469, 10, -4 }, { 2737, 10, -4 }, { -1992, 10, -4 }, { 7685, 10, -4 }, { -18736, 10, -4 }, { -25617, 10, -4 }, { -20909, 10, -4 }, { -13809, 10, -4 }, { 13524, 10, -4 }, { 24404, 10, -4 }, { 21872, 10, -4 }, { 29157, 10, -4 }, { 35847, 10, -4 }, { -1874, 10, -4 }, { -5828, 10, -4 }, { -7802, 10, -4 }, { 2675, 10, -4 }, { 10945, 10, -4 }, { 16524, 10, -4 }, { -105, 10, -3 }, { -10263, 10, -4 }, { -1873, 10, -3 }, { -1143, 10, -4 }, { 14375, 10, -4 }, { 17868, 10, -4 }, { 22179, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0331AB8C0000000F" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 954683, 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 { 35531, 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 { "10 15 18186806880609665880", "10319926 262 18408321064910899586", "11595378 159 17531240608810018180", "12107183 9 17466219730360398154", "12403259 118 18335420187860438558", "12403259 415 18131069342632601990", "12596602 18 17458337585341798648", "12616971 3 17313394439176906023", "12633257 1 17095241419647440802", "12925494 130 18049721811306156157", "13668630 136 13045948996951046953", "13914758 101 16009012991909984599", "14251764 18 17748825250728684166", "15188451 53 17749380528926834419", "17349148 13 17095533910687816791", "19377110 9 18113902671435086867", "21033648 29 18272643572379825122", "21150785 3 15195560213357856413", "21792934 111 18189056413561762209", "21859007 373 17170381915308668581", "22122407 14 16702029651652979145", "23559900 14 18267032660562840262", "2916195 48 18060413646957360954", "34797466 226 15984829276036830068", "3680242 22 18408325458561911720", "392239 28 18187653522048670041", "465052 167 13840263676711355866", "5104073 3 18411705365700879843", "960060 61 11959735975725238022" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48105, 10, -2 }, { 1654, 10, -2 }, { 296, 10, -2 }, { 151, 10, -2 }, { 459, 10, -2 }, { 5, 10, -1 }, { 81, 10, -2 }, { 218, 10, -2 }, { 813, 10, -2 }, { -32, 10, -1 }, { -13, 10, -2 }, { 25, 10, -1 }, { 61, 10, -2 }, { 186, 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 { 986059, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2784, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 15, 80, 20, 6, 56, 29, 23, 30, 5, 37, 70, 77, 69, 85, 67, 19, 57, 31, 65, 36, 59, 53, 51, 39, 76, 38, 58, 75, 10, 18, 27, 22, 49, 62, 52, 16, 50, 72, 61, 2, 8, 13, 11, 78, 64, 83, 63, 24, 7, 32, 73, 44, 81, 82, 79, 55, 1, 4, 47, 43, 48, 60, 66, 14, 21, 84, 40, 3, 86, 9, 35, 42, 34, 12, 54, 74, 46, 71, 25, 26, 17, 41, 68, 45, 28, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.57", "10 0.3", "11 0.3", "12 0.27", "13 0.62", "15 -0.14", "16 -0.18", "17 0.03", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 0.08", "23 0.28", "24 0.28", "25 0.28", "3 -0.36", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.81", "6 -0.66", "7 0.27", "9 0.27" } }, { 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 { 84, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "6 17 18 19 20 21 22 rings", "7 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 25, 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 1 } } }