PC-Compounds ::= { { id { id cid 19057181 }, 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 }, element { i, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28 }, aid2 { 29, 10, 27, 20, 29, 13, 19, 8, 13, 32, 12, 19, 36, 9, 30, 31, 10, 11, 14, 15, 33, 13, 16, 17, 34, 17, 35, 20, 37, 38, 19, 21, 22, 23, 24, 39, 25, 40, 26, 41, 28, 42, 28, 43, 29, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 12, ltop 7, lbottom 13, right 16, rtop 20, rbottom 37, parity same, type planar } }, 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 }, conformers { { x { { 62922, 10, -4 }, { -38933, 10, -4 }, { 3734, 10, -3 }, { -6582, 10, -4 }, { -804, 10, -3 }, { -12467, 10, -4 }, { 12895, 10, -4 }, { -2627, 10, -3 }, { -35292, 10, -4 }, { -41208, 10, -4 }, { -37729, 10, -4 }, { 10122, 10, -4 }, { -3666, 10, -4 }, { -49564, 10, -4 }, { -46084, 10, -4 }, { 18947, 10, -4 }, { -52001, 10, -4 }, { 8517, 10, -4 }, { 3589, 10, -4 }, { 32432, 10, -4 }, { 22049, 10, -4 }, { -39, 10, -3 }, { 42115, 10, -4 }, { 26672, 10, -4 }, { 4234, 10, -4 }, { 53716, 10, -4 }, { -45386, 10, -4 }, { 17764, 10, -4 }, { 50298, 10, -4 }, { -27116, 10, -4 }, { -29156, 10, -4 }, { -9267, 10, -4 }, { -33216, 10, -4 }, { -54501, 10, -4 }, { -47983, 10, -4 }, { 22187, 10, -4 }, { 15807, 10, -4 }, { -58502, 10, -4 }, { 29275, 10, -4 }, { -1096, 10, -3 }, { 41045, 10, -4 }, { 37195, 10, -4 }, { -2698, 10, -4 }, { 63328, 10, -4 }, { -56291, 10, -4 }, { -41947, 10, -4 }, { -42464, 10, -4 }, { 21363, 10, -4 } }, y { { 3528, 10, -4 }, { -13813, 10, -4 }, { -9648, 10, -4 }, { -17477, 10, -4 }, { 8269, 10, -4 }, { -19992, 10, -4 }, { -357, 10, -4 }, { -23575, 10, -4 }, { -11573, 10, -4 }, { -7247, 10, -4 }, { -4729, 10, -4 }, { -13546, 10, -4 }, { -17207, 10, -4 }, { 3923, 10, -4 }, { 6441, 10, -4 }, { -23593, 10, -4 }, { 10767, 10, -4 }, { 23519, 10, -4 }, { 9782, 10, -4 }, { -21815, 10, -4 }, { 26529, 10, -4 }, { 33407, 10, -4 }, { -31496, 10, -4 }, { 39425, 10, -4 }, { 46303, 10, -4 }, { -24851, 10, -4 }, { -8705, 10, -4 }, { 49312, 10, -4 }, { -11582, 10, -4 }, { -28827, 10, -4 }, { -308, 10, -2 }, { -19337, 10, -4 }, { -7985, 10, -4 }, { 7864, 10, -4 }, { 11769, 10, -4 }, { 1825, 10, -4 }, { -33777, 10, -4 }, { 19467, 10, -4 }, { 19247, 10, -4 }, { 31243, 10, -4 }, { -42047, 10, -4 }, { 41792, 10, -4 }, { 54001, 10, -4 }, { -29306, 10, -4 }, { -9328, 10, -4 }, { 1411, 10, -4 }, { -15128, 10, -4 }, { 59356, 10, -4 } }, z { { -13236, 10, -4 }, { -20898, 10, -4 }, { -3236, 10, -4 }, { 22764, 10, -4 }, { 9151, 10, -4 }, { 507, 10, -4 }, { 3854, 10, -4 }, { 2836, 10, -4 }, { 269, 10, -3 }, { -9178, 10, -4 }, { 14596, 10, -4 }, { 6192, 10, -4 }, { 10825, 10, -4 }, { -9137, 10, -4 }, { 14636, 10, -4 }, { 4692, 10, -4 }, { 277, 10, -3 }, { 2689, 10, -4 }, { 5489, 10, -4 }, { 308, 10, -4 }, { 4245, 10, -4 }, { -1492, 10, -4 }, { -99, 10, -3 }, { 1619, 10, -4 }, { -4118, 10, -4 }, { -5634, 10, -4 }, { -32545, 10, -4 }, { -2562, 10, -4 }, { -6839, 10, -4 }, { 12428, 10, -4 }, { -4876, 10, -4 }, { -9116, 10, -4 }, { 23928, 10, -4 }, { -17952, 10, -4 }, { 23907, 10, -4 }, { 424, 10, -4 }, { 6892, 10, -4 }, { 2815, 10, -4 }, { 7805, 10, -4 }, { -2804, 10, -4 }, { 1117, 10, -4 }, { 2902, 10, -4 }, { -7381, 10, -4 }, { -7798, 10, -4 }, { -31726, 10, -4 }, { -3496, 10, -3 }, { -4092, 10, -3 }, { -459, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0122CA1D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 811005, 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 { 50749, 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 { "10556698 54 17610575875161065349", "10940486 97 17988914621705909367", "11049842 53 17537737859680092188", "11297750 10 17535495903847112154", "11621639 179 18042954382157668357", "12293681 160 17968378944618785402", "12553582 1 18336820880017901195", "12788726 201 18044661901923736874", "13009979 54 17775281682051862371", "13590594 115 18338521815837008297", "13726171 33 14996842083682246223", "138480 1 18338243755802156040", "14347329 18 16517073039796993967", "14508225 48 18340484474542065278", "15081414 286 18410584997943464146", "15276724 80 18194973941432825732", "15439362 3 18338236088906354625", "15775530 1 17464558750775306330", "16087824 20 18121788218759348537", "21304303 64 18338249192697840555", "21814621 53 15430031020673067008", "23536364 44 18045212752368242124", "23559900 14 18339926034236064664", "23929065 36 17905021692071446066", "24771293 8 18201147850316913600", "24771750 20 17901406793791200188", "4017518 198 17769654532461235748", "4280585 95 18339631261898096154", "5081480 168 18410856581215145797", "5171179 24 18341598292194955057", "532947 4 18123761017744827104", "5969126 39 18269266860444201110", "7164475 11 18122065295921480958", "7399639 24 17398408892526469130", "9981440 41 17690277535595604225" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5753, 10, -1 }, { 1254, 10, -2 }, { 549, 10, -2 }, { 17, 10, -1 }, { 193, 10, -2 }, { 799, 10, -2 }, { -115, 10, -2 }, { -606, 10, -2 }, { -57, 10, -1 }, { 581, 10, -2 }, { 12, 10, -2 }, { -268, 10, -2 }, { -81, 10, -2 }, { -53, 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 { 121981, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3252, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 48, 67, 56, 59, 19, 82, 22, 39, 73, 64, 11, 71, 74, 45, 84, 51, 63, 10, 37, 80, 75, 33, 58, 18, 14, 78, 40, 41, 27, 50, 26, 15, 61, 55, 47, 21, 25, 68, 16, 23, 52, 53, 31, 44, 81, 30, 65, 43, 62, 12, 85, 20, 83, 49, 72, 42, 35, 32, 66, 76, 38, 36, 79, 54, 46, 5, 77, 28, 69, 13, 57, 17, 60, 24, 34, 29, 3, 2, 70, 6, 7, 8, 9, 4 } } } } }, 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 -0.03", "10 0.08", "11 -0.15", "12 0.12", "13 0.62", "14 -0.15", "15 -0.15", "16 -0.11", "17 -0.15", "18 0.09", "19 0.54", "2 -0.36", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "28 -0.15", "29 0.17", "3 -0.28", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "5 -0.57", "6 -0.73", "7 -0.54", "8 0.44", "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 { 9, 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 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 3 20 23 26 29 rings", "6 18 21 22 24 25 28 rings", "6 9 10 11 14 15 17 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }