PC-Compounds ::= { { id { id cid 69752288 }, 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 }, element { f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30 }, aid2 { 22, 15, 16, 10, 15, 39, 9, 41, 42, 16, 29, 45, 19, 21, 10, 11, 16, 31, 12, 13, 32, 33, 34, 14, 18, 15, 35, 36, 17, 37, 38, 19, 20, 22, 23, 21, 40, 24, 25, 43, 44, 27, 28, 46, 26, 47, 26, 48, 49, 30, 50, 30, 51, 52, 53, 54, 55 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 10, top 11, bottom 16, below 31, parity any, type tetrahedral }, tetrahedral { center 9, above 5, top 12, bottom 13, below 32, parity clockwise, 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 }, conformers { { x { { 21781, 10, -4 }, { -4156, 10, -4 }, { -42873, 10, -4 }, { -2136, 10, -4 }, { 16992, 10, -4 }, { -47823, 10, -4 }, { -11111, 10, -4 }, { -24528, 10, -4 }, { 19812, 10, -4 }, { -15919, 10, -4 }, { -19714, 10, -4 }, { 17349, 10, -4 }, { 34391, 10, -4 }, { -15297, 10, -4 }, { 262, 10, -3 }, { -39259, 10, -4 }, { 38778, 10, -4 }, { -19815, 10, -4 }, { -11025, 10, -4 }, { -15073, 10, -4 }, { -15449, 10, -4 }, { 32113, 10, -4 }, { 49516, 10, -4 }, { -6637, 10, -4 }, { -10636, 10, -4 }, { -6413, 10, -4 }, { 36188, 10, -4 }, { 53592, 10, -4 }, { -62196, 10, -4 }, { 46928, 10, -4 }, { -23994, 10, -4 }, { 12905, 10, -4 }, { -19949, 10, -4 }, { -15896, 10, -4 }, { 21671, 10, -4 }, { 22326, 10, -4 }, { 41139, 10, -4 }, { 35766, 10, -4 }, { 4192, 10, -4 }, { -23179, 10, -4 }, { 18005, 10, -4 }, { 7277, 10, -4 }, { -18179, 10, -4 }, { -15309, 10, -4 }, { -43985, 10, -4 }, { 54801, 10, -4 }, { -3271, 10, -4 }, { -10457, 10, -4 }, { -2927, 10, -4 }, { 30989, 10, -4 }, { 61951, 10, -4 }, { -65602, 10, -4 }, { -66522, 10, -4 }, { -65193, 10, -4 }, { 50097, 10, -4 } }, y { { -13689, 10, -4 }, { 36128, 10, -4 }, { 13436, 10, -4 }, { 19451, 10, -4 }, { 1949, 10, -3 }, { 8302, 10, -4 }, { -30964, 10, -4 }, { 9596, 10, -4 }, { 14329, 10, -4 }, { 19422, 10, -4 }, { -4756, 10, -4 }, { 25574, 10, -4 }, { 9241, 10, -4 }, { -12273, 10, -4 }, { 27891, 10, -4 }, { 10752, 10, -4 }, { 2762, 10, -4 }, { -10342, 10, -4 }, { -25516, 10, -4 }, { -6907, 10, -4 }, { -23372, 10, -4 }, { -8517, 10, -4 }, { 8072, 10, -4 }, { -32979, 10, -4 }, { -14595, 10, -4 }, { -27647, 10, -4 }, { -14488, 10, -4 }, { 2102, 10, -4 }, { 8672, 10, -4 }, { -9177, 10, -4 }, { 13268, 10, -4 }, { 6058, 10, -4 }, { 29577, 10, -4 }, { 17083, 10, -4 }, { 35066, 10, -4 }, { 23327, 10, -4 }, { 17561, 10, -4 }, { 1836, 10, -4 }, { 1279, 10, -3 }, { -4918, 10, -4 }, { 11979, 10, -4 }, { 22526, 10, -4 }, { 3159, 10, -4 }, { -28269, 10, -4 }, { 6358, 10, -4 }, { 16862, 10, -4 }, { -43226, 10, -4 }, { -1042, 10, -3 }, { -33714, 10, -4 }, { -23265, 10, -4 }, { 6238, 10, -4 }, { 18792, 10, -4 }, { 161, 10, -3 }, { 6035, 10, -4 }, { -13824, 10, -4 } }, z { { 3776, 10, -4 }, { 7543, 10, -4 }, { -2014, 10, -3 }, { -8473, 10, -4 }, { 28131, 10, -4 }, { 1944, 10, -4 }, { -9791, 10, -4 }, { -4718, 10, -4 }, { 14665, 10, -4 }, { -12808, 10, -4 }, { -6138, 10, -4 }, { 4442, 10, -4 }, { 14669, 10, -4 }, { 4833, 10, -4 }, { 1438, 10, -4 }, { -8699, 10, -4 }, { 1769, 10, -4 }, { -18838, 10, -4 }, { 2522, 10, -4 }, { 17819, 10, -4 }, { -20113, 10, -4 }, { -3017, 10, -4 }, { -5374, 10, -4 }, { 13426, 10, -4 }, { 2854, 10, -3 }, { 26337, 10, -4 }, { -14946, 10, -4 }, { -17305, 10, -4 }, { 597, 10, -4 }, { -22091, 10, -4 }, { 5534, 10, -4 }, { 12751, 10, -4 }, { -11817, 10, -4 }, { -23511, 10, -4 }, { 7866, 10, -4 }, { -5067, 10, -4 }, { 17113, 10, -4 }, { 22673, 10, -4 }, { -12808, 10, -4 }, { -27599, 10, -4 }, { 34949, 10, -4 }, { 28664, 10, -4 }, { 20308, 10, -4 }, { -29794, 10, -4 }, { 11143, 10, -4 }, { -1784, 10, -4 }, { 11963, 10, -4 }, { 38562, 10, -4 }, { 34643, 10, -4 }, { -18671, 10, -4 }, { -2287, 10, -3 }, { 2924, 10, -4 }, { 772, 10, -3 }, { -9576, 10, -4 }, { -31382, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042855E000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 677872, 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 { 50778, 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 { "107951 10 17967538951809877271", "10816530 23 17270571875315478737", "11578080 2 17128726096819758777", "12422481 6 18054247668013029179", "12596599 1 17202778106482663830", "12788726 201 18340206276599632048", "13004483 165 11743545562169863154", "13402501 40 18272373057711248276", "13726171 33 17969802949848193580", "14068700 675 14836121022968301270", "14787075 74 18041284271059659847", "19319366 153 17968366858375222354", "19930381 70 17985827029999019479", "20905425 154 17758101610719270461", "3027735 51 17629210311996533854", "3298306 158 18043511851283770381", "35225 105 18113894931824761566", "3729539 64 18058173829775683023", "3886686 26 12388186949076259700", "404807 14 16267740017444157223", "469060 322 12830058892447183370", "59755656 215 18188763952169524109", "6287921 2 17337893955083731146" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57845, 10, -2 }, { 949, 10, -2 }, { 378, 10, -2 }, { 261, 10, -2 }, { 224, 10, -2 }, { 45, 10, -2 }, { -93, 10, -2 }, { -309, 10, -2 }, { 491, 10, -2 }, { -145, 10, -2 }, { -109, 10, -2 }, { 46, 10, -2 }, { 102, 10, -2 }, { 182, 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 { 1234795, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3203, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 60, 30, 14, 81, 70, 101, 6, 77, 47, 78, 62, 96, 72, 97, 82, 16, 110, 69, 106, 113, 88, 94, 114, 23, 61, 22, 109, 20, 9, 79, 4, 39, 31, 93, 41, 56, 111, 46, 63, 33, 73, 44, 5, 24, 112, 115, 48, 25, 74, 91, 58, 104, 15, 53, 19, 85, 102, 45, 89, 100, 86, 75, 99, 32, 71, 3, 98, 66, 49, 67, 108, 105, 37, 7, 21, 36, 27, 68, 50, 80, 107, 103, 65, 42, 34, 13, 38, 64, 43, 2, 87, 10, 51, 11, 28, 40, 84, 12, 8, 35, 55, 57, 18, 90, 92, 29, 83, 59, 52, 95, 54, 76, 17, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.19", "10 0.3", "11 -0.14", "12 0.06", "13 0.14", "15 0.57", "16 0.57", "17 -0.14", "18 -0.15", "19 0.31", "2 -0.57", "20 -0.15", "21 0.16", "22 0.19", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.3", "3 -0.57", "30 -0.15", "39 0.37", "4 -0.73", "40 0.15", "41 0.36", "42 0.36", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.99", "50 0.15", "51 0.15", "55 0.15", "6 -0.73", "7 -0.62", "8 0.2", "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 { 1, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 14 19 20 24 25 26 rings", "6 17 22 23 27 28 30 rings", "6 7 11 14 18 19 21 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }