PC-Compounds ::= { { id { id cid 46504325 }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { s, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 22, 22, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 34, 34, 35, 35, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 21, 20, 24, 33, 37, 33, 36, 38, 11, 12, 13, 18, 19, 21, 20, 21, 23, 24, 30, 62, 14, 41, 42, 15, 43, 44, 17, 45, 46, 16, 47, 48, 16, 49, 50, 51, 52, 18, 53, 54, 55, 56, 20, 22, 57, 24, 58, 59, 25, 26, 27, 60, 28, 61, 29, 63, 29, 64, 33, 31, 32, 34, 65, 35, 66, 36, 67, 36, 68, 39, 69, 70, 40, 71, 72, 73, 74, 75, 76, 77, 78 }, order { double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 8, top 20, bottom 22, below 57, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 21563, 10, -4 }, { 1676, 10, -4 }, { 7155, 10, -4 }, { -39655, 10, -4 }, { -25572, 10, -4 }, { -55987, 10, -4 }, { 57448, 10, -4 }, { 25594, 10, -4 }, { 8677, 10, -4 }, { -9006, 10, -4 }, { 57169, 10, -4 }, { 70576, 10, -4 }, { 54004, 10, -4 }, { 60269, 10, -4 }, { 74114, 10, -4 }, { 73625, 10, -4 }, { 49557, 10, -4 }, { 37186, 10, -4 }, { 197, 10, -2 }, { 877, 10, -3 }, { 18633, 10, -4 }, { 1378, 10, -3 }, { -528, 10, -4 }, { 3787, 10, -4 }, { 3056, 10, -4 }, { -13108, 10, -4 }, { -5941, 10, -4 }, { -22104, 10, -4 }, { -18521, 10, -4 }, { -20949, 10, -4 }, { -33, 10, -1 }, { -20673, 10, -4 }, { -27894, 10, -4 }, { -44774, 10, -4 }, { -32446, 10, -4 }, { -44496, 10, -4 }, { -49724, 10, -4 }, { -66034, 10, -4 }, { -61883, 10, -4 }, { -74048, 10, -4 }, { 4722, 10, -3 }, { 64341, 10, -4 }, { 78427, 10, -4 }, { 70644, 10, -4 }, { 45787, 10, -4 }, { 62415, 10, -4 }, { 52289, 10, -4 }, { 60452, 10, -4 }, { 84119, 10, -4 }, { 67098, 10, -4 }, { 81783, 10, -4 }, { 75159, 10, -4 }, { 47581, 10, -4 }, { 57692, 10, -4 }, { 39484, 10, -4 }, { 34629, 10, -4 }, { 2697, 10, -3 }, { 21643, 10, -4 }, { 8942, 10, -4 }, { 13009, 10, -4 }, { -1655, 10, -3 }, { -10154, 10, -4 }, { -287, 10, -3 }, { -31831, 10, -4 }, { -33354, 10, -4 }, { -11746, 10, -4 }, { -53978, 10, -4 }, { -32183, 10, -4 }, { -52438, 10, -4 }, { -45829, 10, -4 }, { -72628, 10, -4 }, { -61681, 10, -4 }, { -59266, 10, -4 }, { -65766, 10, -4 }, { -69797, 10, -4 }, { -78635, 10, -4 }, { -67562, 10, -4 }, { -81931, 10, -4 } }, y { { 2383, 10, -4 }, { -3016, 10, -4 }, { -37008, 10, -4 }, { 43218, 10, -4 }, { 55021, 10, -4 }, { -32042, 10, -4 }, { 2677, 10, -4 }, { -12034, 10, -4 }, { 2787, 10, -4 }, { -27863, 10, -4 }, { 17371, 10, -4 }, { -2388, 10, -4 }, { -2503, 10, -4 }, { 22947, 10, -4 }, { 2543, 10, -4 }, { 17757, 10, -4 }, { -17146, 10, -4 }, { -19656, 10, -4 }, { -14916, 10, -4 }, { -4438, 10, -4 }, { -1925, 10, -4 }, { -28873, 10, -4 }, { 13467, 10, -4 }, { -31828, 10, -4 }, { 24129, 10, -4 }, { 13228, 10, -4 }, { 34552, 10, -4 }, { 23652, 10, -4 }, { 34315, 10, -4 }, { -28928, 10, -4 }, { -24415, 10, -4 }, { -34488, 10, -4 }, { 45186, 10, -4 }, { -25461, 10, -4 }, { -35533, 10, -4 }, { -3102, 10, -3 }, { 53282, 10, -4 }, { -22188, 10, -4 }, { 49345, 10, -4 }, { -20186, 10, -4 }, { 20941, 10, -4 }, { 214, 10, -2 }, { 7, 10, -2 }, { -1333, 10, -3 }, { 3334, 10, -4 }, { -1457, 10, -4 }, { 20118, 10, -4 }, { 33898, 10, -4 }, { -981, 10, -4 }, { -1739, 10, -4 }, { 22011, 10, -4 }, { 21018, 10, -4 }, { -20468, 10, -4 }, { -23569, 10, -4 }, { -17388, 10, -4 }, { -30297, 10, -4 }, { -1291, 10, -3 }, { -36493, 10, -4 }, { -30244, 10, -4 }, { 25447, 10, -4 }, { 4918, 10, -4 }, { -23727, 10, -4 }, { 42884, 10, -4 }, { 2299, 10, -3 }, { -20107, 10, -4 }, { -38189, 10, -4 }, { -2208, 10, -3 }, { -39867, 10, -4 }, { 54155, 10, -4 }, { 62883, 10, -4 }, { -25624, 10, -4 }, { -12485, 10, -4 }, { 48249, 10, -4 }, { 39663, 10, -4 }, { 56834, 10, -4 }, { -29604, 10, -4 }, { -16879, 10, -4 }, { -12751, 10, -4 } }, z { { 17233, 10, -4 }, { -29151, 10, -4 }, { 2078, 10, -4 }, { -5048, 10, -4 }, { 8818, 10, -4 }, { 17245, 10, -4 }, { 2901, 10, -4 }, { -5685, 10, -4 }, { -7397, 10, -4 }, { -12308, 10, -4 }, { 2904, 10, -4 }, { 7146, 10, -4 }, { -10337, 10, -4 }, { 16806, 10, -4 }, { 21185, 10, -4 }, { 22009, 10, -4 }, { -9774, 10, -4 }, { -1172, 10, -4 }, { -18587, 10, -4 }, { -19255, 10, -4 }, { 1276, 10, -4 }, { -19597, 10, -4 }, { -5126, 10, -4 }, { -8518, 10, -4 }, { 3124, 10, -4 }, { -11146, 10, -4 }, { 5351, 10, -4 }, { -8918, 10, -4 }, { -671, 10, -4 }, { -4791, 10, -4 }, { -10176, 10, -4 }, { 7999, 10, -4 }, { 1662, 10, -4 }, { -277, 10, -3 }, { 15405, 10, -4 }, { 10021, 10, -4 }, { -3542, 10, -4 }, { 14889, 10, -4 }, { -11656, 10, -4 }, { 27574, 10, -4 }, { -23, 10, -4 }, { -437, 10, -3 }, { 117, 10, -4 }, { 7482, 10, -4 }, { -14678, 10, -4 }, { -17316, 10, -4 }, { 23783, 10, -4 }, { 16441, 10, -4 }, { 23938, 10, -4 }, { 28458, 10, -4 }, { 16038, 10, -4 }, { 32354, 10, -4 }, { -20041, 10, -4 }, { -6226, 10, -4 }, { 9268, 10, -4 }, { -1437, 10, -4 }, { -26512, 10, -4 }, { -19059, 10, -4 }, { -29349, 10, -4 }, { 7171, 10, -4 }, { -1721, 10, -3 }, { -21535, 10, -4 }, { 11619, 10, -4 }, { -13713, 10, -4 }, { -2015, 10, -3 }, { 12839, 10, -4 }, { -7437, 10, -4 }, { 25367, 10, -4 }, { 7036, 10, -4 }, { -7102, 10, -4 }, { 6842, 10, -4 }, { 12186, 10, -4 }, { -22232, 10, -4 }, { -8325, 10, -4 }, { -1073, 10, -3 }, { 30763, 10, -4 }, { 35754, 10, -4 }, { 26094, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C5998500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1110386, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55824, 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 { "11456790 92 18042135413756974067", "12422481 6 17986954257657157602", "12788726 201 18335410296989105946", "12925494 130 18270668763602436844", "14028597 1 17748818644499869242", "14394314 77 17547852319074065472", "15131766 46 16127523973348706858", "15400415 2 17758966918008217117", "15968369 153 18272098205484638743", "16114785 44 17987213651969831278", "21049683 118 18191854635998737154", "23516275 137 16627156054123650421", "23845131 108 18194396685080537124", "24771293 8 17915745490543174246", "3552219 110 17895758538609487500", "58260988 393 18335420197241878162" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 77776, 10, -2 }, { 1729, 10, -2 }, { 786, 10, -2 }, { 219, 10, -2 }, { 1246, 10, -2 }, { 949, 10, -2 }, { 34, 10, -2 }, { 266, 10, -2 }, { 1292, 10, -2 }, { -1746, 10, -2 }, { 11, 10, -2 }, { 5, 10, -2 }, { -109, 10, -2 }, { 61, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1625025, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4437, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 47, 89, 85, 16, 42, 90, 1, 79, 41, 63, 32, 71, 81, 70, 78, 57, 74, 72, 46, 37, 58, 80, 12, 24, 51, 21, 62, 67, 15, 50, 31, 48, 84, 8, 87, 77, 73, 68, 93, 45, 44, 17, 38, 65, 82, 60, 76, 19, 22, 54, 88, 4, 91, 3, 28, 33, 86, 61, 69, 13, 39, 43, 92, 52, 9, 20, 18, 75, 23, 66, 26, 59, 36, 29, 14, 83, 49, 40, 27, 94, 11, 30, 55, 35, 53, 5, 10, 25, 34, 56, 64, 6, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "43", "1 -0.38", "10 -0.55", "11 0.27", "12 0.27", "13 0.27", "18 0.3", "19 0.36", "2 -0.57", "20 0.57", "21 0.5", "22 0.06", "23 0.12", "24 0.57", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.09", "3 -0.57", "30 0.12", "31 -0.15", "32 -0.15", "33 0.63", "34 -0.15", "35 -0.15", "36 0.08", "37 0.28", "38 0.28", "4 -0.43", "5 -0.57", "6 -0.36", "60 0.15", "61 0.15", "62 0.37", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.81", "8 -0.66", "9 -0.24" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 158, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 1 acceptor", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "5 8 9 19 20 21 rings", "6 23 25 26 27 28 29 rings", "6 30 31 32 34 35 36 rings", "6 7 11 12 14 15 16 rings" } } }, count { heavy-atom 40, 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 4 } } }