PC-Compounds ::= { { id { id cid 41272348 }, 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 }, element { o, o, n, n, n, n, 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 }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 10, 20, 7, 8, 9, 27, 10, 13, 40, 18, 20, 45, 15, 19, 10, 28, 29, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 38, 39, 14, 16, 15, 17, 20, 21, 41, 22, 42, 19, 23, 24, 22, 43, 44, 25, 46, 26, 47, 26, 48, 49 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, double, double, 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, 48, 49 }, conformers { { x { { -33734, 10, -4 }, { 22987, 10, -4 }, { -41519, 10, -4 }, { -11305, 10, -4 }, { 32469, 10, -4 }, { 1763, 10, -3 }, { -27635, 10, -4 }, { -43378, 10, -4 }, { -46436, 10, -4 }, { -2487, 10, -3 }, { -57875, 10, -4 }, { -37801, 10, -4 }, { -4891, 10, -4 }, { 8799, 10, -4 }, { 17058, 10, -4 }, { -12391, 10, -4 }, { 1499, 10, -3 }, { 33172, 10, -4 }, { 25626, 10, -4 }, { 24503, 10, -4 }, { -6202, 10, -4 }, { 7488, 10, -4 }, { 41204, 10, -4 }, { 26207, 10, -4 }, { 417, 10, -2 }, { 34203, 10, -4 }, { -47604, 10, -4 }, { -26345, 10, -4 }, { -20722, 10, -4 }, { -40792, 10, -4 }, { -36492, 10, -4 }, { -45524, 10, -4 }, { -57061, 10, -4 }, { -60362, 10, -4 }, { -6474, 10, -3 }, { -59819, 10, -4 }, { -38708, 10, -4 }, { -27227, 10, -4 }, { -41079, 10, -4 }, { -5323, 10, -4 }, { -23003, 10, -4 }, { 25662, 10, -4 }, { -12028, 10, -4 }, { 1231, 10, -3 }, { 37808, 10, -4 }, { 4705, 10, -3 }, { 20437, 10, -4 }, { 47913, 10, -4 }, { 3459, 10, -3 } }, y { { -12973, 10, -4 }, { -16014, 10, -4 }, { 12775, 10, -4 }, { -7522, 10, -4 }, { 3578, 10, -4 }, { 302, 10, -4 }, { 10032, 10, -4 }, { 10818, 10, -4 }, { 26363, 10, -4 }, { -4814, 10, -4 }, { 13265, 10, -4 }, { 37054, 10, -4 }, { -19938, 10, -4 }, { -20921, 10, -4 }, { -8896, 10, -4 }, { -31455, 10, -4 }, { -3342, 10, -3 }, { 13349, 10, -4 }, { 11636, 10, -4 }, { -7585, 10, -4 }, { -43956, 10, -4 }, { -44938, 10, -4 }, { 24628, 10, -4 }, { 21474, 10, -4 }, { 34362, 10, -4 }, { 32794, 10, -4 }, { 5966, 10, -4 }, { 14072, 10, -4 }, { 15021, 10, -4 }, { 391, 10, -4 }, { 17283, 10, -4 }, { 26668, 10, -4 }, { 27432, 10, -4 }, { 23914, 10, -4 }, { 8173, 10, -4 }, { 9378, 10, -4 }, { 37398, 10, -4 }, { 36171, 10, -4 }, { 46854, 10, -4 }, { 518, 10, -4 }, { -31595, 10, -4 }, { -3435, 10, -3 }, { -52934, 10, -4 }, { -54669, 10, -4 }, { 4938, 10, -4 }, { 25931, 10, -4 }, { 20375, 10, -4 }, { 43172, 10, -4 }, { 40382, 10, -4 } }, z { { -857, 10, -3 }, { 23137, 10, -4 }, { -1102, 10, -4 }, { -3959, 10, -4 }, { 15629, 10, -4 }, { -7927, 10, -4 }, { -5529, 10, -4 }, { 13749, 10, -4 }, { -5463, 10, -4 }, { -6264, 10, -4 }, { 17321, 10, -4 }, { 868, 10, -4 }, { -3807, 10, -4 }, { -1325, 10, -4 }, { 1218, 10, -4 }, { -6187, 10, -4 }, { -1223, 10, -4 }, { 5668, 10, -4 }, { -5936, 10, -4 }, { 1441, 10, -3 }, { -6084, 10, -4 }, { -3601, 10, -4 }, { 7469, 10, -4 }, { -15859, 10, -4 }, { -2491, 10, -4 }, { -14144, 10, -4 }, { -5857, 10, -4 }, { -15633, 10, -4 }, { 1344, 10, -4 }, { 1588, 10, -3 }, { 19266, 10, -4 }, { -16382, 10, -4 }, { -3162, 10, -4 }, { 17655, 10, -4 }, { 10476, 10, -4 }, { 27381, 10, -4 }, { 11756, 10, -4 }, { -1772, 10, -4 }, { -2791, 10, -4 }, { -2229, 10, -4 }, { -8192, 10, -4 }, { 624, 10, -4 }, { -7939, 10, -4 }, { -3537, 10, -4 }, { 24163, 10, -4 }, { 16534, 10, -4 }, { -25008, 10, -4 }, { -1176, 10, -4 }, { -21906, 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 "0275C41C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 811334, 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 { 50777, 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 { "10483366 6 18122364384706448222", "10937287 8 18411701010556282749", "11135609 201 18201440349931282761", "11640471 11 18116142466930898990", "12107183 9 18336247025917676680", "12173636 292 18196362834908697878", "12788726 201 17981594181010628895", "12978246 48 18335985362887403141", "13583140 156 17313930932079211627", "138480 1 17834675993907492173", "13965767 371 18187918452621601996", "14020679 6 17894911802655245554", "14363568 33 18193281784605973718", "14790565 3 18340494477516032169", "14955137 171 18191311464217369202", "151778 21 18339366270963675849", "15420108 30 18335965537623637884", "16988056 13 17906448822955293172", "17818456 19 18121481704365050720", "18785283 64 18265902358599108571", "1979834 28 18261123937247684613", "20739085 24 18120928413471643106", "21133410 127 18114185168303843764", "21864079 5 18410008827885890613", "22149856 69 18201158751360356209", "23558518 356 18336534027785022122", "23559900 14 18047761391042593259", "312425 83 13542455441663698345", "474 4 18340197476179623519", "5048184 11 18412546539361737309", "5252454 2 18131354103132895225", "550186 7 17911532205040536532", "6287921 2 18338519625587881309", "6700243 42 16902473086892330044", "7808743 9 18196092368123206984", "9849439 229 18271800246476557129", "9981440 41 18409442626736853643" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50341, 10, -2 }, { 973, 10, -2 }, { 617, 10, -2 }, { 148, 10, -2 }, { 986, 10, -2 }, { 401, 10, -2 }, { 62, 10, -2 }, { -1354, 10, -2 }, { 261, 10, -2 }, { -123, 10, -2 }, { -163, 10, -2 }, { -39, 10, -2 }, { -34, 10, -2 }, { -169, 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 { 1074529, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2778, 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, 105, 71, 77, 13, 72, 88, 30, 99, 31, 85, 10, 96, 64, 25, 104, 59, 60, 39, 58, 6, 33, 49, 89, 47, 45, 11, 28, 26, 21, 107, 37, 51, 17, 70, 61, 74, 103, 12, 69, 50, 83, 98, 32, 95, 34, 5, 22, 63, 62, 79, 43, 38, 92, 9, 93, 100, 20, 65, 40, 53, 102, 90, 97, 81, 82, 2, 35, 16, 75, 15, 54, 36, 94, 19, 91, 101, 86, 14, 7, 46, 80, 76, 57, 42, 56, 66, 18, 109, 87, 23, 78, 106, 4, 48, 108, 67, 73, 52, 84, 3, 55, 24, 29, 44, 41, 8, 68, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 0.57", "13 0.12", "14 0.09", "15 0.36", "16 -0.15", "17 -0.15", "18 0.12", "19 0.18", "2 -0.57", "20 0.63", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.45", "3 -0.96", "4 -0.55", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "6 -0.63", "7 0.56", "8 0.5", "9 0.5" } }, { 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 { 7, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 acceptor", "6 13 14 16 17 21 22 rings", "6 18 19 23 24 25 26 rings", "6 5 6 15 18 19 20 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 10 } } }