PC-Compounds ::= { { id { id cid 57309287 }, 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 }, element { s, s, s, o, o, o, o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 29, 30, 32, 34, 35, 36, 36, 37, 40, 40, 40 }, aid2 { 21, 26, 27, 31, 35, 38, 23, 28, 48, 28, 29, 15, 40, 34, 39, 57, 39, 21, 23, 24, 22, 29, 45, 31, 33, 34, 30, 17, 31, 33, 49, 32, 38, 33, 37, 38, 55, 56, 22, 41, 23, 42, 25, 28, 26, 27, 43, 44, 46, 47, 30, 32, 35, 36, 50, 37, 51, 39, 52, 53, 54 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 1, top 12, bottom 22, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 13, top 21, bottom 23, below 42, parity clockwise, type tetrahedral }, planar { left 15, ltop -1, lbottom 8, right 30, rtop 29, rbottom 32, parity any, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 20285, 10, -4 }, { -25255, 10, -4 }, { 49957, 10, -4 }, { 26339, 10, -4 }, { -2306, 10, -4 }, { -11554, 10, -4 }, { 62297, 10, -4 }, { 70951, 10, -4 }, { -40109, 10, -4 }, { -97406, 10, -4 }, { -88468, 10, -4 }, { 16081, 10, -4 }, { 43033, 10, -4 }, { -51528, 10, -4 }, { 67445, 10, -4 }, { -47297, 10, -4 }, { -60639, 10, -4 }, { 54813, 10, -4 }, { -74999, 10, -4 }, { 49199, 10, -4 }, { 24482, 10, -4 }, { 36429, 10, -4 }, { 26019, 10, -4 }, { 2526, 10, -4 }, { -4054, 10, -4 }, { 3005, 10, -4 }, { -19082, 10, -4 }, { -4645, 10, -4 }, { 5528, 10, -3 }, { 60087, 10, -4 }, { -42284, 10, -4 }, { 5632, 10, -3 }, { -63542, 10, -4 }, { -50396, 10, -4 }, { 54103, 10, -4 }, { -63586, 10, -4 }, { -74576, 10, -4 }, { 51468, 10, -4 }, { -87333, 10, -4 }, { 78936, 10, -4 }, { 24344, 10, -4 }, { 43672, 10, -4 }, { -2219, 10, -4 }, { 2816, 10, -4 }, { 38559, 10, -4 }, { -2191, 10, -3 }, { -23639, 10, -4 }, { -692, 10, -3 }, { -67395, 10, -4 }, { 54685, 10, -4 }, { -6362, 10, -3 }, { 81702, 10, -4 }, { 73299, 10, -4 }, { 8807, 10, -3 }, { 49984, 10, -4 }, { 46629, 10, -4 }, { -106143, 10, -4 } }, y { { 7064, 10, -4 }, { 3979, 10, -4 }, { -34844, 10, -4 }, { 33177, 10, -4 }, { 44257, 10, -4 }, { 24513, 10, -4 }, { 13579, 10, -4 }, { -18818, 10, -4 }, { -20067, 10, -4 }, { -15279, 10, -4 }, { -32533, 10, -4 }, { 2618, 10, -3 }, { 11654, 10, -4 }, { -3332, 10, -4 }, { -5707, 10, -4 }, { 15661, 10, -4 }, { 12955, 10, -4 }, { -2972, 10, -3 }, { -4054, 10, -4 }, { -52194, 10, -4 }, { 23426, 10, -4 }, { 24112, 10, -4 }, { 29132, 10, -4 }, { 25379, 10, -4 }, { 19142, 10, -4 }, { 11695, 10, -4 }, { 18537, 10, -4 }, { 31005, 10, -4 }, { 7765, 10, -4 }, { -5394, 10, -4 }, { 5803, 10, -4 }, { -17946, 10, -4 }, { 1522, 10, -4 }, { -15057, 10, -4 }, { -18745, 10, -4 }, { -21431, 10, -4 }, { -15594, 10, -4 }, { -39294, 10, -4 }, { -22266, 10, -4 }, { -1826, 10, -3 }, { 31499, 10, -4 }, { 31943, 10, -4 }, { 2339, 10, -4 }, { 17854, 10, -4 }, { 546, 10, -3 }, { 18267, 10, -4 }, { 27552, 10, -4 }, { 48431, 10, -4 }, { 18934, 10, -4 }, { -10984, 10, -4 }, { -30564, 10, -4 }, { -28461, 10, -4 }, { -13768, 10, -4 }, { -12533, 10, -4 }, { -55239, 10, -4 }, { -59291, 10, -4 }, { -19427, 10, -4 } }, z { { -1793, 10, -3 }, { -2968, 10, -4 }, { -22333, 10, -4 }, { 20053, 10, -4 }, { 12055, 10, -4 }, { 18959, 10, -4 }, { -11136, 10, -4 }, { 16717, 10, -4 }, { 10713, 10, -4 }, { 1051, 10, -4 }, { 13108, 10, -4 }, { 7, 10, -4 }, { 2137, 10, -4 }, { -1308, 10, -4 }, { 13208, 10, -4 }, { -1297, 10, -3 }, { -12768, 10, -4 }, { 2534, 10, -4 }, { -354, 10, -3 }, { -2186, 10, -4 }, { -11506, 10, -4 }, { -1743, 10, -4 }, { 8666, 10, -4 }, { -173, 10, -4 }, { -10234, 10, -4 }, { -21543, 10, -4 }, { -11571, 10, -4 }, { 11365, 10, -4 }, { -3015, 10, -4 }, { 2508, 10, -4 }, { -6089, 10, -4 }, { -4529, 10, -4 }, { -5791, 10, -4 }, { 6322, 10, -4 }, { -18118, 10, -4 }, { 8878, 10, -4 }, { 3883, 10, -4 }, { -5829, 10, -4 }, { 6679, 10, -4 }, { 28438, 10, -4 }, { -18925, 10, -4 }, { -4315, 10, -4 }, { -23786, 10, -4 }, { -30603, 10, -4 }, { 8856, 10, -4 }, { -22158, 10, -4 }, { -7323, 10, -4 }, { 1964, 10, -3 }, { -17367, 10, -4 }, { -25618, 10, -4 }, { 14712, 10, -4 }, { 31231, 10, -4 }, { 36674, 10, -4 }, { 26553, 10, -4 }, { 7461, 10, -4 }, { -8968, 10, -4 }, { 2696, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036A786700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1151037, 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 { 96913, 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 { "10168742 298 16588025741194099979", "10673678 19 8214138564657693236", "11399510 152 17559097784805212930", "11456790 92 18200888365788737777", "11578821 258 8429783556444675311", "117089 54 18127418848054473206", "11828532 37 18186525431577203090", "11991303 11 11530776911185182497", "12539747 72 11599712983374796589", "13553644 42 18187640263912466683", "13782708 43 18334859407224522941", "13811026 1 18408318865433775246", "14040221 304 14201395036575028294", "14211702 104 18341897333951396612", "15352257 5 18260548943751706517", "15475509 35 18342173397433052152", "15510800 12 18338796711567289094", "15776043 110 17846500335299956972", "16067689 302 18336269024439953567", "16728300 4 18200311013897466613", "19301679 30 18271813380338718564", "19841028 212 18408888399587976522", "2026 5 18187078464873046603", "21057603 40 18202280290737092991", "4167350 143 17774995821872176871", "439807 62 18113899385505237769", "6700243 42 17677039166399927060", "9831232 110 18261110763959859461" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 74295, 10, -2 }, { 2686, 10, -2 }, { 556, 10, -2 }, { 197, 10, -2 }, { 3837, 10, -2 }, { 21, 10, -1 }, { 32, 10, -2 }, { 3202, 10, -2 }, { 754, 10, -2 }, { -579, 10, -2 }, { 98, 10, -2 }, { -315, 10, -2 }, { 19, 10, -2 }, { 268, 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 { 1583495, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4154, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 64, 5, 49, 3, 18, 63, 46, 66, 27, 37, 4, 34, 74, 16, 44, 48, 55, 53, 36, 12, 57, 75, 17, 41, 9, 32, 6, 39, 69, 67, 23, 65, 71, 50, 7, 42, 19, 35, 22, 14, 20, 70, 73, 26, 51, 15, 31, 10, 61, 24, 28, 2, 13, 43, 58, 33, 25, 11, 56, 60, 52, 59, 38, 8, 47, 29, 21, 72, 45, 54, 30, 40, 62, 68 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.45", "10 -0.65", "11 -0.57", "12 -0.39", "13 -0.65", "14 -0.18", "15 -0.51", "16 -0.49", "17 -0.41", "18 -0.57", "19 -0.62", "2 -0.37", "20 -0.88", "21 0.44", "22 0.28", "23 0.58", "24 0.12", "25 -0.28", "26 0.37", "27 0.37", "28 0.71", "29 0.63", "3 -0.08", "30 0.54", "31 0.65", "32 0.14", "33 0.56", "34 0.62", "35 -0.11", "36 -0.14", "37 0.19", "38 0.46", "39 0.71", "4 -0.57", "40 0.28", "45 0.37", "48 0.5", "49 0.4", "5 -0.65", "50 0.15", "51 0.15", "55 0.4", "56 0.4", "57 0.5", "6 -0.57", "7 -0.57", "8 -0.22", "9 -0.57" } }, { 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 { 106, 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 { "19", "1 10 acceptor", "1 11 acceptor", "1 13 donor", "1 15 acceptor", "1 17 donor", "1 20 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "3 10 11 39 anion", "3 18 20 38 cation", "3 5 6 28 anion", "4 12 21 22 23 rings", "5 14 16 17 31 33 rings", "5 3 18 32 35 38 rings", "6 1 12 21 24 25 26 rings", "6 14 19 33 34 36 37 rings" } } }, count { heavy-atom 40, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 56 } } }