PC-Compounds ::= { { id { id cid 19653923 }, 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 { s, s, o, o, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 15, 15, 16, 16, 17, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 13, 14, 17, 19, 26, 19, 9, 11, 13, 13, 14, 40, 8, 9, 12, 28, 10, 29, 30, 31, 32, 11, 33, 34, 35, 36, 37, 38, 39, 15, 16, 19, 17, 18, 20, 21, 22, 41, 42, 43, 23, 44, 24, 45, 25, 46, 25, 47, 48, 27, 49, 50, 51, 52, 53 }, order { double, single, single, 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, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, below 28, parity any, type tetrahedral } }, 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 { { 38005, 10, -4 }, { -6664, 10, -4 }, { -5411, 10, -4 }, { 8517, 10, -4 }, { 26933, 10, -4 }, { 14968, 10, -4 }, { 43898, 10, -4 }, { 38215, 10, -4 }, { 33127, 10, -4 }, { 31918, 10, -4 }, { 21439, 10, -4 }, { 49616, 10, -4 }, { 25759, 10, -4 }, { 1866, 10, -4 }, { -5308, 10, -4 }, { -18408, 10, -4 }, { -20478, 10, -4 }, { -28818, 10, -4 }, { -46, 10, -4 }, { -32555, 10, -4 }, { -3782, 10, -3 }, { -29802, 10, -4 }, { -4789, 10, -3 }, { -3987, 10, -3 }, { -48915, 10, -4 }, { -626, 10, -4 }, { -11651, 10, -4 }, { 52074, 10, -4 }, { 46168, 10, -4 }, { 30649, 10, -4 }, { 37098, 10, -4 }, { 25226, 10, -4 }, { 2738, 10, -3 }, { 398, 10, -2 }, { 12961, 10, -4 }, { 18025, 10, -4 }, { 4187, 10, -3 }, { 53971, 10, -4 }, { 57498, 10, -4 }, { 16509, 10, -4 }, { -31222, 10, -4 }, { -41072, 10, -4 }, { -35184, 10, -4 }, { -37147, 10, -4 }, { -22822, 10, -4 }, { -54928, 10, -4 }, { -40662, 10, -4 }, { -5675, 10, -3 }, { 7909, 10, -4 }, { 2492, 10, -4 }, { -20405, 10, -4 }, { -14936, 10, -4 }, { -8272, 10, -4 } }, y { { 18304, 10, -4 }, { 3362, 10, -3 }, { -14464, 10, -4 }, { -3413, 10, -4 }, { 4628, 10, -4 }, { 23505, 10, -4 }, { -12271, 10, -4 }, { -12477, 10, -4 }, { -792, 10, -3 }, { 993, 10, -4 }, { 5119, 10, -4 }, { -25911, 10, -4 }, { 1511, 10, -3 }, { 20691, 10, -4 }, { 9178, 10, -4 }, { 10906, 10, -4 }, { 23728, 10, -4 }, { 966, 10, -4 }, { -3037, 10, -4 }, { 29672, 10, -4 }, { -543, 10, -4 }, { -7066, 10, -4 }, { -1016, 10, -3 }, { -16684, 10, -4 }, { -18231, 10, -4 }, { -26964, 10, -4 }, { -3728, 10, -3 }, { -4944, 10, -4 }, { -14809, 10, -4 }, { -20374, 10, -4 }, { -7768, 10, -4 }, { -15486, 10, -4 }, { 457, 10, -4 }, { 8613, 10, -4 }, { -1776, 10, -4 }, { 1517, 10, -3 }, { -33655, 10, -4 }, { -25651, 10, -4 }, { -28883, 10, -4 }, { 33197, 10, -4 }, { 40212, 10, -4 }, { 29091, 10, -4 }, { 24297, 10, -4 }, { 5664, 10, -4 }, { -5992, 10, -4 }, { -1137, 10, -3 }, { -22978, 10, -4 }, { -25725, 10, -4 }, { -30118, 10, -4 }, { -26177, 10, -4 }, { -34181, 10, -4 }, { -38327, 10, -4 }, { -47025, 10, -4 } }, z { { -19602, 10, -4 }, { 323, 10, -3 }, { -4627, 10, -4 }, { -19101, 10, -4 }, { -53, 10, -4 }, { -7733, 10, -4 }, { 5841, 10, -4 }, { 20126, 10, -4 }, { -4176, 10, -4 }, { 23721, 10, -4 }, { 13437, 10, -4 }, { 2069, 10, -4 }, { -8578, 10, -4 }, { -3768, 10, -4 }, { -4568, 10, -4 }, { 761, 10, -4 }, { 5351, 10, -4 }, { 1614, 10, -4 }, { -1015, 10, -3 }, { 11561, 10, -4 }, { -8897, 10, -4 }, { 1294, 10, -3 }, { -8074, 10, -4 }, { 13762, 10, -4 }, { 3256, 10, -4 }, { -9718, 10, -4 }, { -8622, 10, -4 }, { 5536, 10, -4 }, { 27302, 10, -4 }, { 21043, 10, -4 }, { -14356, 10, -4 }, { -4188, 10, -4 }, { 33678, 10, -4 }, { 24155, 10, -4 }, { 14025, 10, -4 }, { 16055, 10, -4 }, { 2203, 10, -4 }, { -7975, 10, -4 }, { 9065, 10, -4 }, { -10387, 10, -4 }, { 14223, 10, -4 }, { 4698, 10, -4 }, { 20734, 10, -4 }, { -17799, 10, -4 }, { 21209, 10, -4 }, { -16256, 10, -4 }, { 22578, 10, -4 }, { 3894, 10, -4 }, { -3646, 10, -4 }, { -20187, 10, -4 }, { -14425, 10, -4 }, { 1771, 10, -4 }, { -12253, 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 "012BE52300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 834747, 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 { 30447, 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 { "10759866 29 17969793062305230300", "11578080 2 17131557133493352297", "11796584 16 17603857949367538811", "12422481 6 18269572558999155289", "12553582 1 18199190766220378109", "12596599 1 17894346649066329960", "12633257 1 18042971973456735257", "12788726 201 18270975629640090813", "12839892 36 18341612551802135123", "12892183 10 18129647626710796848", "13009979 54 18339370652067883032", "13140716 1 18341900632154412089", "13224815 77 18131636681568144957", "13583140 156 17605842653622982471", "14081887 123 18058734581238410265", "14117953 113 18341895148198165095", "14178342 30 18198349455257722953", "14787075 74 17608949907447261304", "16752209 62 18341896303011656285", "17349148 13 18335420162633921079", "18222031 100 17988083417249070781", "19319366 153 17828215620402621748", "20028762 73 18059569243671650839", "21033648 29 17844789435367752938", "21421861 104 18190767309172301777", "229495 10 17605817325778955884", "23559900 14 18187075157088273688", "25222932 49 17759539046137652307", "3004659 81 17967526882903977955", "312423 11 18334021579190031688", "34934 24 18122627424950378660", "3680242 22 18339371863486056955", "484985 159 16088642729001891402", "508706 21 18197784301553796199", "5104073 3 18341618092051952512", "7097593 13 18121773104246687471" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54165, 10, -2 }, { 937, 10, -2 }, { 387, 10, -2 }, { 177, 10, -2 }, { 34, 10, -2 }, { 9, 10, -2 }, { 4, 10, -1 }, { -485, 10, -2 }, { 186, 10, -2 }, { -92, 10, -2 }, { -35, 10, -2 }, { 139, 10, -2 }, { -4, 10, -2 }, { -161, 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 { 1128945, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 31, 10, 1 } } } } }, 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 { 1, 93, 12, 9, 58, 6, 99, 51, 72, 25, 38, 70, 115, 100, 56, 118, 102, 73, 26, 89, 80, 112, 50, 20, 60, 116, 4, 3, 67, 21, 105, 30, 104, 52, 91, 63, 27, 108, 69, 103, 45, 59, 96, 110, 113, 16, 19, 95, 77, 22, 114, 76, 97, 98, 42, 47, 106, 40, 18, 94, 28, 88, 68, 35, 85, 111, 87, 84, 5, 71, 65, 74, 101, 10, 36, 23, 117, 33, 109, 81, 83, 14, 62, 64, 17, 55, 43, 24, 86, 37, 53, 7, 92, 2, 39, 90, 61, 41, 82, 44, 32, 57, 66, 48, 15, 46, 29, 79, 107, 78, 13, 31, 75, 54, 49, 11, 8, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.38", "11 0.3", "13 0.5", "14 0.1", "15 -0.09", "16 -0.05", "17 -0.14", "18 0.05", "19 0.81", "2 -0.08", "20 0.18", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "3 -0.43", "4 -0.57", "40 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.66", "6 -0.49", "9 0.3" } }, { 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 { 82, 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 { "6", "1 1 acceptor", "1 4 acceptor", "1 6 donor", "5 2 14 15 16 17 rings", "6 18 21 22 23 24 25 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }