PC-Compounds ::= { { id { id cid 25288291 }, 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, 54 }, element { 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, 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, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26 }, aid2 { 11, 16, 11, 9, 10, 13, 24, 25, 6, 7, 8, 11, 9, 27, 28, 10, 29, 30, 12, 31, 32, 33, 34, 35, 36, 14, 37, 38, 15, 39, 40, 17, 18, 19, 20, 23, 41, 42, 21, 43, 22, 44, 24, 45, 25, 46, 26, 47, 26, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, double, 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, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, 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, 50, 51, 52, 53, 54 }, conformers { { x { { -13537, 10, -4 }, { -8519, 10, -4 }, { 23249, 10, -4 }, { 66949, 10, -4 }, { -5334, 10, -4 }, { 5483, 10, -4 }, { -404, 10, -4 }, { -17743, 10, -4 }, { 19334, 10, -4 }, { 13656, 10, -4 }, { -9245, 10, -4 }, { -28937, 10, -4 }, { 36727, 10, -4 }, { -41414, 10, -4 }, { 47306, 10, -4 }, { -17523, 10, -4 }, { -50943, 10, -4 }, { -43434, 10, -4 }, { 50565, 10, -4 }, { 53856, 10, -4 }, { -62491, 10, -4 }, { -54982, 10, -4 }, { -21991, 10, -4 }, { 60368, 10, -4 }, { 63512, 10, -4 }, { -6451, 10, -3 }, { 291, 10, -3 }, { 6166, 10, -4 }, { -305, 10, -4 }, { -6977, 10, -4 }, { -15614, 10, -4 }, { -21194, 10, -4 }, { 26336, 10, -4 }, { 19381, 10, -4 }, { 13579, 10, -4 }, { 16645, 10, -4 }, { -31541, 10, -4 }, { -26166, 10, -4 }, { 38646, 10, -4 }, { 37932, 10, -4 }, { -25792, 10, -4 }, { -9054, 10, -4 }, { -49469, 10, -4 }, { -36074, 10, -4 }, { 45655, 10, -4 }, { 51571, 10, -4 }, { -69908, 10, -4 }, { -56552, 10, -4 }, { -13881, 10, -4 }, { -3034, 10, -3 }, { -25118, 10, -4 }, { 63277, 10, -4 }, { 68909, 10, -4 }, { -73501, 10, -4 } }, y { { 24374, 10, -4 }, { 21627, 10, -4 }, { -1864, 10, -4 }, { -1341, 10, -3 }, { 3194, 10, -4 }, { 3306, 10, -4 }, { -5073, 10, -4 }, { -3305, 10, -4 }, { 6986, 10, -4 }, { -1096, 10, -4 }, { 17421, 10, -4 }, { -3392, 10, -4 }, { 1407, 10, -4 }, { -9786, 10, -4 }, { -378, 10, -3 }, { 3789, 10, -3 }, { -1972, 10, -4 }, { -23515, 10, -4 }, { -17298, 10, -4 }, { 4928, 10, -4 }, { -7886, 10, -4 }, { -2943, 10, -3 }, { 44198, 10, -4 }, { -2157, 10, -3 }, { -339, 10, -4 }, { -21615, 10, -4 }, { 10221, 10, -4 }, { -6651, 10, -4 }, { -15756, 10, -4 }, { -3968, 10, -4 }, { -13621, 10, -4 }, { 1822, 10, -4 }, { 6106, 10, -4 }, { 17498, 10, -4 }, { 8956, 10, -4 }, { -8031, 10, -4 }, { 6703, 10, -4 }, { -8958, 10, -4 }, { -3286, 10, -4 }, { 12191, 10, -4 }, { 37982, 10, -4 }, { 4349, 10, -3 }, { 8731, 10, -4 }, { -29715, 10, -4 }, { -24365, 10, -4 }, { 15529, 10, -4 }, { -1803, 10, -4 }, { -40121, 10, -4 }, { 44006, 10, -4 }, { 38588, 10, -4 }, { 54562, 10, -4 }, { -32014, 10, -4 }, { 6032, 10, -4 }, { -2622, 10, -3 } }, z { { -4258, 10, -4 }, { 18125, 10, -4 }, { 7951, 10, -4 }, { -14171, 10, -4 }, { 2463, 10, -4 }, { -8475, 10, -4 }, { 14463, 10, -4 }, { -3096, 10, -4 }, { -3089, 10, -4 }, { 19038, 10, -4 }, { 6657, 10, -4 }, { 7246, 10, -4 }, { 12603, 10, -4 }, { 1713, 10, -4 }, { 323, 10, -3 }, { -1761, 10, -4 }, { -4823, 10, -4 }, { 3127, 10, -4 }, { 3176, 10, -4 }, { -5408, 10, -4 }, { -9943, 10, -4 }, { -1994, 10, -4 }, { -14777, 10, -4 }, { -5634, 10, -4 }, { -13835, 10, -4 }, { -8529, 10, -4 }, { -16592, 10, -4 }, { -13082, 10, -4 }, { 11895, 10, -4 }, { 23164, 10, -4 }, { -6238, 10, -4 }, { -12182, 10, -4 }, { -11468, 10, -4 }, { 81, 10, -4 }, { 23429, 10, -4 }, { 26999, 10, -4 }, { 10631, 10, -4 }, { 16261, 10, -4 }, { 22358, 10, -4 }, { 14323, 10, -4 }, { 5428, 10, -4 }, { 2357, 10, -4 }, { -6007, 10, -4 }, { 8178, 10, -4 }, { 9778, 10, -4 }, { -5639, 10, -4 }, { -15037, 10, -4 }, { -899, 10, -4 }, { -22133, 10, -4 }, { -19105, 10, -4 }, { -13232, 10, -4 }, { -6067, 10, -4 }, { -20763, 10, -4 }, { -12518, 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 "0181DE6300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 606085, 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 { 30446, 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 9799690424215329775", "10595046 47 18333735689730473054", "10692045 39 9366806073668067116", "10906281 52 12757433800038079398", "11056379 131 18336827481313991549", "11315621 246 18410010996780961173", "11445158 3 16988555857559522992", "12516196 113 18336822099962406883", "12788726 201 18114170896622214873", "12954195 1 18337953363866930672", "13009979 54 18271534208145026001", "13540713 4 18128796626102196568", "13540713 5 17533202069182296976", "13617811 41 18261387879956259654", "13673619 4 17989489632248802690", "13782708 43 17775002392643929670", "14068700 675 18260824912575309316", "14251764 30 18131631222453883935", "14347332 77 18410290268687303642", "14508225 48 18334576867117326829", "14556957 393 17967829240001601012", "15021287 119 14764622010659617913", "15183329 4 17240196646869632623", "15198563 99 18334293133045990949", "16087824 20 18263359189365099605", "16994733 274 14634854333177853175", "18222031 100 18339355365888516499", "20715895 44 11386362647725466302", "21267235 1 18337675312918171331", "21304303 172 18272937112089092473", "21424621 283 7925645422443813543", "21641784 216 17603575305716852613", "22182313 1 17844218836099111728", "22224240 67 9439411237855834799", "23352939 185 17095235930209803677", "23522609 53 17842592688466525472", "23559900 14 18337106886000193889", "23845131 108 12459127448186168858", "249057 25 17458900441238287536", "25147074 1 17387401347055914128", "255183 451 18121215639894989775", "266924 1 17750505191977632609", "2838139 119 12973878264693062926", "2916195 48 10737280247354884851", "3004659 81 18114459054088061078", "4046055 25 18334011722424633069", "437815 12 18201434813865916307", "46194498 28 18201721769680150900", "465052 167 17561085838845340902", "59755656 215 18413387631181450670", "59755656 520 17983580697874367969", "7237137 82 17968087591206627333" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 51337, 10, -2 }, { 169, 10, -1 }, { 363, 10, -2 }, { 143, 10, -2 }, { 84, 10, -1 }, { 444, 10, -2 }, { 29, 10, -2 }, { -1549, 10, -2 }, { -776, 10, -2 }, { -485, 10, -2 }, { -12, 10, -1 }, { 83, 10, -2 }, { 31, 10, -2 }, { 39, 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 { 1080232, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2865, 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, 55, 49, 19, 35, 58, 36, 28, 33, 54, 42, 50, 29, 8, 57, 23, 5, 17, 39, 4, 10, 47, 40, 13, 59, 31, 34, 9, 48, 41, 20, 14, 11, 37, 25, 30, 21, 53, 3, 6, 18, 45, 46, 15, 2, 52, 56, 51, 22, 7, 27, 43, 38, 16, 44, 32, 12, 26, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.43", "10 0.27", "11 0.66", "12 0.14", "13 0.41", "14 -0.14", "15 -0.14", "16 0.28", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "24 0.16", "25 0.16", "26 -0.15", "3 -0.81", "4 -0.62", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.06", "52 0.15", "53 0.15", "54 0.15", "9 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 { 92, 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 2 acceptor", "1 3 cation", "1 4 acceptor", "6 14 17 18 21 22 26 rings", "6 3 5 6 7 9 10 rings", "6 4 15 19 20 24 25 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 1 } } }