PC-Compounds ::= { { id { id cid 9830340 }, 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 { cl, s, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 37, 38, 38, 38, 41, 41, 41, 42, 42, 42 }, aid2 { 39, 19, 21, 26, 41, 28, 35, 42, 40, 75, 40, 20, 21, 23, 24, 32, 21, 28, 58, 12, 13, 17, 43, 14, 44, 45, 15, 46, 47, 16, 48, 49, 16, 50, 51, 52, 53, 18, 54, 55, 19, 56, 57, 20, 22, 26, 29, 25, 30, 27, 28, 27, 31, 36, 59, 35, 60, 33, 37, 34, 38, 40, 61, 62, 34, 63, 64, 39, 39, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 76, 77, 78 }, order { single, single, single, single, single, double, single, single, single, single, double, 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, double, single, single, double, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 { { 58342, 10, -4 }, { 7107, 10, -4 }, { 26562, 10, -4 }, { -23157, 10, -4 }, { 47801, 10, -4 }, { -48368, 10, -4 }, { -53458, 10, -4 }, { 4473, 10, -4 }, { -49054, 10, -4 }, { -15764, 10, -4 }, { 54011, 10, -4 }, { 64103, 10, -4 }, { 59253, 10, -4 }, { 77889, 10, -4 }, { 73049, 10, -4 }, { 83029, 10, -4 }, { 40456, 10, -4 }, { 34539, 10, -4 }, { 21065, 10, -4 }, { 17963, 10, -4 }, { -2204, 10, -4 }, { 27697, 10, -4 }, { -60746, 10, -4 }, { -3945, 10, -3 }, { -58012, 10, -4 }, { 31725, 10, -4 }, { -44286, 10, -4 }, { -25609, 10, -4 }, { 33173, 10, -4 }, { -73404, 10, -4 }, { -68404, 10, -4 }, { -47356, 10, -4 }, { -83556, 10, -4 }, { -81117, 10, -4 }, { 42642, 10, -4 }, { 41194, 10, -4 }, { -76634, 10, -4 }, { -66384, 10, -4 }, { 46651, 10, -4 }, { -50129, 10, -4 }, { 1481, 10, -3 }, { 59556, 10, -4 }, { 52723, 10, -4 }, { 60942, 10, -4 }, { 64939, 10, -4 }, { 59827, 10, -4 }, { 52274, 10, -4 }, { 77366, 10, -4 }, { 84971, 10, -4 }, { 7224, 10, -3 }, { 76736, 10, -4 }, { 92603, 10, -4 }, { 84924, 10, -4 }, { 41469, 10, -4 }, { 33579, 10, -4 }, { 3368, 10, -3 }, { 41021, 10, -4 }, { -18724, 10, -4 }, { -3891, 10, -3 }, { 30093, 10, -4 }, { -53436, 10, -4 }, { -37083, 10, -4 }, { -93571, 10, -4 }, { -89253, 10, -4 }, { 44278, 10, -4 }, { -72025, 10, -4 }, { -73922, 10, -4 }, { -87442, 10, -4 }, { -56102, 10, -4 }, { -72966, 10, -4 }, { -68665, 10, -4 }, { 6942, 10, -4 }, { 17181, 10, -4 }, { 11139, 10, -4 }, { -50101, 10, -4 }, { 57415, 10, -4 }, { 67652, 10, -4 }, { 62769, 10, -4 } }, y { { -45261, 10, -4 }, { 21211, 10, -4 }, { -1564, 10, -3 }, { -13135, 10, -4 }, { -29125, 10, -4 }, { -37751, 10, -4 }, { -27236, 10, -4 }, { -4294, 10, -4 }, { -2252, 10, -4 }, { 8787, 10, -4 }, { 28995, 10, -4 }, { 19387, 10, -4 }, { 34233, 10, -4 }, { 258, 10, -2 }, { 40621, 10, -4 }, { 31072, 10, -4 }, { 22182, 10, -4 }, { 18046, 10, -4 }, { 11501, 10, -4 }, { -1615, 10, -4 }, { 6993, 10, -4 }, { -12153, 10, -4 }, { 4896, 10, -4 }, { 3832, 10, -4 }, { 15747, 10, -4 }, { -18872, 10, -4 }, { 14855, 10, -4 }, { -1164, 10, -4 }, { -15683, 10, -4 }, { 2611, 10, -4 }, { 24771, 10, -4 }, { -14327, 10, -4 }, { 11695, 10, -4 }, { 22611, 10, -4 }, { -25895, 10, -4 }, { -29084, 10, -4 }, { -8888, 10, -4 }, { 36658, 10, -4 }, { -32597, 10, -4 }, { -26763, 10, -4 }, { -22593, 10, -4 }, { -22176, 10, -4 }, { 37619, 10, -4 }, { 16392, 10, -4 }, { 10232, 10, -4 }, { 26006, 10, -4 }, { 41615, 10, -4 }, { 34045, 10, -4 }, { 18474, 10, -4 }, { 49724, 10, -4 }, { 43673, 10, -4 }, { 3619, 10, -3 }, { 22642, 10, -4 }, { 13451, 10, -4 }, { 2907, 10, -3 }, { 26791, 10, -4 }, { 10945, 10, -4 }, { 18479, 10, -4 }, { 21641, 10, -4 }, { -10533, 10, -4 }, { -13902, 10, -4 }, { -14639, 10, -4 }, { 10384, 10, -4 }, { 29479, 10, -4 }, { -34252, 10, -4 }, { -7593, 10, -4 }, { -18456, 10, -4 }, { -9501, 10, -4 }, { 3743, 10, -3 }, { 36012, 10, -4 }, { 45864, 10, -4 }, { -21996, 10, -4 }, { -33078, 10, -4 }, { -17975, 10, -4 }, { -46045, 10, -4 }, { -11515, 10, -4 }, { -23505, 10, -4 }, { -26262, 10, -4 } }, z { { 2118, 10, -4 }, { 7001, 10, -4 }, { 28141, 10, -4 }, { 687, 10, -4 }, { -20952, 10, -4 }, { -13669, 10, -4 }, { 5858, 10, -4 }, { 3716, 10, -4 }, { -6056, 10, -4 }, { 3893, 10, -4 }, { -3156, 10, -4 }, { 3275, 10, -4 }, { -16595, 10, -4 }, { 4676, 10, -4 }, { -15162, 10, -4 }, { -8685, 10, -4 }, { -4939, 10, -4 }, { 8524, 10, -4 }, { 68, 10, -2 }, { 4979, 10, -4 }, { 4628, 10, -4 }, { 4382, 10, -4 }, { -4742, 10, -4 }, { 1137, 10, -4 }, { 3614, 10, -4 }, { 15939, 10, -4 }, { 726, 10, -3 }, { 1981, 10, -4 }, { -7965, 10, -4 }, { -10255, 10, -4 }, { 6629, 10, -4 }, { -13883, 10, -4 }, { -7123, 10, -4 }, { 1187, 10, -4 }, { -8754, 10, -4 }, { 1515, 10, -3 }, { -19224, 10, -4 }, { 15484, 10, -4 }, { 2804, 10, -4 }, { -5889, 10, -4 }, { 32236, 10, -4 }, { -25052, 10, -4 }, { 3533, 10, -4 }, { 13311, 10, -4 }, { -2721, 10, -4 }, { -23838, 10, -4 }, { -2072, 10, -3 }, { 11894, 10, -4 }, { 8708, 10, -4 }, { -9095, 10, -4 }, { -2502, 10, -3 }, { -7197, 10, -4 }, { -15445, 10, -4 }, { -11505, 10, -4 }, { -10015, 10, -4 }, { 15101, 10, -4 }, { 13745, 10, -4 }, { 4664, 10, -4 }, { 1374, 10, -3 }, { -17044, 10, -4 }, { -2287, 10, -3 }, { -17631, 10, -4 }, { -11161, 10, -4 }, { 3407, 10, -4 }, { 2421, 10, -3 }, { -29057, 10, -4 }, { -14727, 10, -4 }, { -21008, 10, -4 }, { 19127, 10, -4 }, { 24212, 10, -4 }, { 1001, 10, -3 }, { 24661, 10, -4 }, { 34299, 10, -4 }, { 41443, 10, -4 }, { -8725, 10, -4 }, { -26325, 10, -4 }, { -1781, 10, -3 }, { -34671, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0095FFC400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1113453, 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 { 66126, 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 { "10050765 1 18413108381387610983", "11443803 9 18269545200384806632", "12522641 33 18408608089576226676", "12539765 74 18262809587721193412", "13540713 5 18129111022029552856", "13782708 43 16773497959615444871", "14118638 360 18339357569771280359", "15001296 14 18334570227197893155", "15064981 113 17345462701462287333", "15064986 266 18342182172699649147", "15183329 4 18265045852579574443", "15276724 80 18261952951576702589", "15347591 1 18410295822064582923", "15444296 9 18040428906948429372", "17899979 129 18408606950745137938", "21781055 127 16988013678800467081", "23522609 53 18129683910410897945", "23559900 14 18202274776151175531", "255183 451 18125443017369819294", "3004659 81 18342737365050577443", "3383291 50 18201708532865764415", "3411729 13 18335139804649537128", "394071 54 17603585244223936333", "4073 2 18260831539873319155", "4197921 191 18411414004411086361", "9831232 110 17844527704234681479", "99344 41 18411419557597987412" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82577, 10, -2 }, { 2719, 10, -2 }, { 568, 10, -2 }, { 195, 10, -2 }, { 2324, 10, -2 }, { 116, 10, -2 }, { 4, 10, -1 }, { -1657, 10, -2 }, { -964, 10, -2 }, { -1052, 10, -2 }, { -63, 10, -2 }, { -158, 10, -2 }, { 123, 10, -2 }, { -426, 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 { 1765146, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4647, 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, 49, 121, 80, 112, 59, 83, 44, 115, 65, 81, 87, 124, 47, 99, 114, 102, 41, 29, 60, 52, 96, 94, 95, 42, 30, 125, 106, 12, 91, 111, 51, 84, 118, 20, 75, 38, 11, 74, 123, 54, 78, 58, 15, 128, 61, 79, 126, 97, 45, 43, 117, 131, 23, 70, 72, 31, 55, 76, 66, 77, 120, 48, 37, 130, 57, 92, 86, 40, 110, 32, 33, 119, 127, 39, 73, 26, 89, 88, 68, 8, 107, 71, 17, 122, 62, 85, 28, 108, 34, 90, 113, 35, 56, 18, 69, 100, 63, 103, 10, 101, 67, 50, 82, 25, 22, 27, 104, 105, 2, 116, 129, 93, 19, 36, 5, 21, 16, 46, 109, 9, 98, 14, 64, 53, 3, 7, 24, 13, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 -0.49", "18 0.18", "19 -0.14", "2 -0.08", "20 0.17", "21 0.44", "22 0.05", "23 -0.15", "24 -0.24", "26 0.08", "27 -0.15", "28 0.71", "29 -0.15", "3 -0.36", "30 -0.14", "31 -0.14", "32 0.32", "33 -0.15", "34 -0.15", "35 0.08", "36 -0.15", "37 0.14", "38 0.14", "39 0.18", "4 -0.57", "40 0.66", "41 0.28", "42 0.28", "5 -0.36", "58 0.37", "59 0.15", "6 -0.65", "60 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.57", "75 0.5", "8 -0.57", "9 0.05" } }, { 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 { 122, 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 { "13", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 cation", "3 6 7 40 anion", "5 2 8 19 20 21 rings", "5 9 23 24 25 27 rings", "6 11 12 13 14 15 16 rings", "6 22 26 29 35 36 39 rings", "6 23 25 30 31 33 34 rings" } } }, count { heavy-atom 42, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }