PC-Compounds ::= { { id { id cid 53383123 }, 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, 55, 56, 57, 58, 59, 60 }, element { f, o, o, n, n, n, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 34, 34, 35, 35, 36 }, aid2 { 16, 10, 11, 7, 8, 11, 10, 15, 38, 12, 13, 9, 10, 37, 12, 14, 16, 17, 13, 18, 19, 22, 39, 20, 21, 24, 25, 40, 23, 41, 29, 30, 27, 31, 28, 32, 23, 42, 43, 26, 44, 26, 45, 46, 33, 47, 33, 48, 34, 49, 35, 50, 51, 52, 53, 54, 55, 56, 57, 36, 58, 36, 59, 60 }, order { single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 9, bottom 10, below 37, 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, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -2305, 10, -4 }, { -9612, 10, -4 }, { 9451, 10, -4 }, { 7915, 10, -4 }, { -28028, 10, -4 }, { 34471, 10, -4 }, { -5824, 10, -4 }, { 14337, 10, -4 }, { -705, 10, -3 }, { -14504, 10, -4 }, { 14414, 10, -4 }, { 27441, 10, -4 }, { 28807, 10, -4 }, { 7985, 10, -4 }, { -39024, 10, -4 }, { -5188, 10, -4 }, { -1005, 10, -3 }, { 33991, 10, -4 }, { 36748, 10, -4 }, { -47767, 10, -4 }, { -41121, 10, -4 }, { 14605, 10, -4 }, { 2761, 10, -3 }, { -6326, 10, -4 }, { -11188, 10, -4 }, { -9327, 10, -4 }, { -58608, 10, -4 }, { -5196, 10, -3 }, { 38883, 10, -4 }, { 42078, 10, -4 }, { -45788, 10, -4 }, { -31933, 10, -4 }, { -60703, 10, -4 }, { 46348, 10, -4 }, { 49544, 10, -4 }, { 51679, 10, -4 }, { -10285, 10, -4 }, { -30094, 10, -4 }, { -2078, 10, -4 }, { -11723, 10, -4 }, { 44188, 10, -4 }, { 9591, 10, -4 }, { 32784, 10, -4 }, { -4878, 10, -4 }, { -13562, 10, -4 }, { -10223, 10, -4 }, { -65513, 10, -4 }, { -53711, 10, -4 }, { 34829, 10, -4 }, { 4046, 10, -3 }, { -5413, 10, -3 }, { -45193, 10, -4 }, { -36716, 10, -4 }, { -37191, 10, -4 }, { -23498, 10, -4 }, { -28265, 10, -4 }, { -69138, 10, -4 }, { 4802, 10, -3 }, { 53688, 10, -4 }, { 57493, 10, -4 } }, y { { 27868, 10, -4 }, { -616, 10, -3 }, { -14131, 10, -4 }, { 8923, 10, -4 }, { 2651, 10, -4 }, { 7329, 10, -4 }, { 9751, 10, -4 }, { 20583, 10, -4 }, { 5694, 10, -4 }, { 961, 10, -4 }, { -3392, 10, -4 }, { 1941, 10, -3 }, { -3337, 10, -4 }, { 331, 10, -2 }, { -3741, 10, -4 }, { 15142, 10, -4 }, { -7525, 10, -4 }, { 3069, 10, -3 }, { -15826, 10, -4 }, { -11511, 10, -4 }, { -2272, 10, -4 }, { 44264, 10, -4 }, { 43062, 10, -4 }, { 11373, 10, -4 }, { -11295, 10, -4 }, { -1847, 10, -4 }, { -17813, 10, -4 }, { -8572, 10, -4 }, { -22156, 10, -4 }, { -21265, 10, -4 }, { -13276, 10, -4 }, { 5988, 10, -4 }, { -16344, 10, -4 }, { -33927, 10, -4 }, { -33034, 10, -4 }, { -39365, 10, -4 }, { 19639, 10, -4 }, { 6419, 10, -4 }, { 35007, 10, -4 }, { -15211, 10, -4 }, { 29865, 10, -4 }, { 53897, 10, -4 }, { 51729, 10, -4 }, { 18732, 10, -4 }, { -21579, 10, -4 }, { -478, 10, -3 }, { -23913, 10, -4 }, { -7543, 10, -4 }, { -18, 10, -1 }, { -16452, 10, -4 }, { -18726, 10, -4 }, { -3616, 10, -4 }, { -19067, 10, -4 }, { 9797, 10, -4 }, { -2, 10, -4 }, { 14839, 10, -4 }, { -21256, 10, -4 }, { -3885, 10, -3 }, { -37274, 10, -4 }, { -48528, 10, -4 } }, z { { 25839, 10, -4 }, { -13431, 10, -4 }, { 2626, 10, -4 }, { -521, 10, -4 }, { -1841, 10, -4 }, { -9943, 10, -4 }, { 4304, 10, -4 }, { -5514, 10, -4 }, { 18815, 10, -4 }, { -4703, 10, -4 }, { -567, 10, -4 }, { -10277, 10, -4 }, { -528, 10, -3 }, { -5957, 10, -4 }, { -8043, 10, -4 }, { 28904, 10, -4 }, { 22105, 10, -4 }, { -15425, 10, -4 }, { -4679, 10, -4 }, { -443, 10, -4 }, { -21753, 10, -4 }, { -11098, 10, -4 }, { -15847, 10, -4 }, { 42286, 10, -4 }, { 35487, 10, -4 }, { 45578, 10, -4 }, { -6556, 10, -4 }, { -27866, 10, -4 }, { 7566, 10, -4 }, { -16364, 10, -4 }, { 14265, 10, -4 }, { -30162, 10, -4 }, { -20267, 10, -4 }, { 8126, 10, -4 }, { -15806, 10, -4 }, { -3561, 10, -4 }, { 3439, 10, -4 }, { 7377, 10, -4 }, { -2477, 10, -4 }, { 1463, 10, -3 }, { -19122, 10, -4 }, { -11385, 10, -4 }, { -19846, 10, -4 }, { 50139, 10, -4 }, { 38051, 10, -4 }, { 55996, 10, -4 }, { -792, 10, -4 }, { -38543, 10, -4 }, { 16756, 10, -4 }, { -25974, 10, -4 }, { 18826, 10, -4 }, { 19376, 10, -4 }, { 1619, 10, -3 }, { -39, 10, -1 }, { -33706, 10, -4 }, { -2487, 10, -3 }, { -25029, 10, -4 }, { 17661, 10, -4 }, { -24906, 10, -4 }, { -3127, 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 "032E8FD30000000E" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1419114, 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 { 45713, 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 { "10622 236 18272093751239763567", "10721379 63 18271525424092997060", "11285246 1 17386288671000038556", "11377469 6 18059018276481247342", "11578080 2 16953983917515209796", "11582403 64 17246933530722779096", "11720765 8 18338501002267476589", "11763715 3 17632311051093936152", "12166972 35 18272644640925108574", "12633046 712 17535511142390206970", "12788726 201 16915690100994308345", "12977781 61 17605286270664371626", "13009979 54 17917158195348681950", "133893 2 18267329636640439516", "13636023 20 18192125184051417902", "13911987 19 17687212062992472420", "14068700 675 18059571339441123446", "14114206 34 17315935264804761652", "15219462 58 17755342081178520009", "15297060 5 14616631001567990209", "15328829 1 17701569326802651248", "15361156 5 17614028204692705038", "15484559 13 12481937233140538675", "15513586 35 13825282826552088578", "15775530 1 17314533593120799992", "15878777 1 11201583069630472840", "17686467 74 18269826533717760506", "17909252 39 18337664308310217084", "1813 80 18271805675241145646", "19311894 1 18046899386390164357", "19315092 285 17988351590917930738", "19319366 153 17984981758981364364", "20600515 1 15482665788882387819", "20775438 99 18117826918339444495", "2132832 1 18201163165584500848", "21987440 362 16011238402774728948", "22393880 68 17023447712827216759", "23569914 152 17687140299021688871", "244849 19 17605009159089129019", "345986 75 17561368382946810461", "3552219 110 17917707981760506706", "376196 1 17391333475315015325", "3886686 26 15979219305640538262", "4015057 19 18114192925398471816", "4017518 198 15452246309500073214", "44802255 64 17031369913275737652", "469060 322 18196099833040130930", "4756261 7 13971105645593917506", "5223283 242 18187360979236786813", "57527295 17 17532086094723419462", "58260988 647 18188228541055729747", "9658208 31 16443067239945506707" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70691, 10, -2 }, { 1134, 10, -2 }, { 472, 10, -2 }, { 404, 10, -2 }, { 758, 10, -2 }, { 356, 10, -2 }, { -546, 10, -2 }, { -1185, 10, -2 }, { 106, 10, -1 }, { -931, 10, -2 }, { 182, 10, -2 }, { 397, 10, -2 }, { -31, 10, -2 }, { -3, 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 { 1573213, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3737, 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 { 14, 51, 50, 43, 23, 36, 39, 41, 17, 25, 27, 45, 47, 21, 16, 19, 8, 29, 31, 48, 15, 52, 30, 37, 35, 42, 26, 7, 13, 38, 20, 32, 22, 2, 11, 33, 1, 9, 49, 6, 10, 34, 46, 28, 24, 40, 12, 18, 4, 44, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.19", "10 0.57", "11 0.63", "12 0.18", "13 0.36", "14 -0.15", "15 0.12", "16 0.19", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.14", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.14", "32 0.14", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "38 0.37", "39 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.63", "60 0.15", "7 0.5", "8 0.12", "9 -0.14" } }, { 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 { 6, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "6 15 20 21 27 28 33 rings", "6 19 29 30 34 35 36 rings", "6 4 6 8 11 12 13 rings", "6 8 12 14 18 22 23 rings", "6 9 16 17 24 25 26 rings" } } }, count { heavy-atom 36, 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 3 } } }