PC-Compounds ::= { { id { id cid 5317065 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 14, 20, 12, 31, 15, 32, 16, 61, 17, 62, 21, 25, 66, 26, 67, 31, 32, 12, 13, 15, 40, 14, 20, 17, 21, 24, 18, 41, 16, 42, 19, 22, 18, 43, 44, 45, 23, 28, 29, 46, 47, 25, 26, 48, 49, 25, 27, 50, 51, 52, 53, 27, 54, 30, 55, 56, 57, 58, 59, 60, 63, 64, 65, 33, 34, 68, 69, 70, 35, 36, 37, 71, 38, 72, 39, 73, 39, 74, 75 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, double, 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 } }, stereo { tetrahedral { center 11, above 12, top 15, bottom 13, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 14, bottom 11, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 11, top 17, bottom 21, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 18, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 11, bottom 16, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 19, bottom 15, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 5, top 18, bottom 13, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 7, top 21, bottom 23, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 8, top 27, bottom 22, below 54, parity counterclockwise, 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 }, conformers { { x { { 9674, 10, -4 }, { -849, 10, -3 }, { -14081, 10, -4 }, { -10037, 10, -4 }, { 37521, 10, -4 }, { 40521, 10, -4 }, { 44231, 10, -4 }, { -1561, 10, -4 }, { -17948, 10, -4 }, { -21114, 10, -4 }, { 931, 10, -3 }, { 2076, 10, -4 }, { 23534, 10, -4 }, { 11, 10, -1 }, { -61, 10, -3 }, { -136, 10, -3 }, { 3213, 10, -3 }, { 25186, 10, -4 }, { 12337, 10, -4 }, { -2064, 10, -4 }, { 32919, 10, -4 }, { -8146, 10, -4 }, { 20954, 10, -4 }, { 21991, 10, -4 }, { 34042, 10, -4 }, { 881, 10, -4 }, { 15774, 10, -4 }, { 17757, 10, -4 }, { 1091, 10, -3 }, { 23652, 10, -4 }, { -13054, 10, -4 }, { -23199, 10, -4 }, { -11175, 10, -4 }, { -36583, 10, -4 }, { -45472, 10, -4 }, { -39717, 10, -4 }, { -58045, 10, -4 }, { -5229, 10, -3 }, { -61453, 10, -4 }, { 11508, 10, -4 }, { 743, 10, -3 }, { 1921, 10, -4 }, { 41017, 10, -4 }, { 30944, 10, -4 }, { 25, 10, -1 }, { -2074, 10, -4 }, { -1124, 10, -3 }, { -12594, 10, -4 }, { -16891, 10, -4 }, { 31746, 10, -4 }, { 1681, 10, -3 }, { 16832, 10, -4 }, { 37653, 10, -4 }, { -2172, 10, -4 }, { 27712, 10, -4 }, { 11306, 10, -4 }, { 18122, 10, -4 }, { 20725, 10, -4 }, { 6914, 10, -4 }, { 4468, 10, -4 }, { -12032, 10, -4 }, { 30394, 10, -4 }, { 34359, 10, -4 }, { 20389, 10, -4 }, { 22164, 10, -4 }, { 4107, 10, -3 }, { -11022, 10, -4 }, { -725, 10, -4 }, { -177, 10, -2 }, { -13823, 10, -4 }, { -42914, 10, -4 }, { -32897, 10, -4 }, { -65177, 10, -4 }, { -54968, 10, -4 }, { -71247, 10, -4 } }, y { { 38289, 10, -4 }, { 17661, 10, -4 }, { 1309, 10, -4 }, { -25692, 10, -4 }, { 2901, 10, -3 }, { -6724, 10, -4 }, { -22338, 10, -4 }, { -26943, 10, -4 }, { 38688, 10, -4 }, { -14075, 10, -4 }, { 6759, 10, -4 }, { 20264, 10, -4 }, { 8585, 10, -4 }, { 31828, 10, -4 }, { -3802, 10, -4 }, { -18576, 10, -4 }, { 19943, 10, -4 }, { 28086, 10, -4 }, { -26155, 10, -4 }, { 30098, 10, -4 }, { -4086, 10, -4 }, { -20038, 10, -4 }, { -18913, 10, -4 }, { 11644, 10, -4 }, { -12544, 10, -4 }, { -17234, 10, -4 }, { -16409, 10, -4 }, { -27767, 10, -4 }, { -40981, 10, -4 }, { -10666, 10, -4 }, { 28628, 10, -4 }, { -6512, 10, -4 }, { 26591, 10, -4 }, { -4677, 10, -4 }, { -15233, 10, -4 }, { 7524, 10, -4 }, { -13511, 10, -4 }, { 9244, 10, -4 }, { -1273, 10, -4 }, { 3525, 10, -4 }, { 38771, 10, -4 }, { -4623, 10, -4 }, { 15568, 10, -4 }, { 37186, 10, -4 }, { 22244, 10, -4 }, { 25972, 10, -4 }, { 35948, 10, -4 }, { -3004, 10, -3 }, { -13456, 10, -4 }, { 12552, 10, -4 }, { 369, 10, -3 }, { 21003, 10, -4 }, { -5462, 10, -4 }, { -7531, 10, -4 }, { -32281, 10, -4 }, { -34427, 10, -4 }, { -18453, 10, -4 }, { -45902, 10, -4 }, { -42046, 10, -4 }, { -46841, 10, -4 }, { -34479, 10, -4 }, { 34992, 10, -4 }, { -12778, 10, -4 }, { -15117, 10, -4 }, { 158, 10, -4 }, { -29671, 10, -4 }, { -26549, 10, -4 }, { 24262, 10, -4 }, { 18538, 10, -4 }, { 35794, 10, -4 }, { -24819, 10, -4 }, { 15956, 10, -4 }, { -21701, 10, -4 }, { 18793, 10, -4 }, { 71, 10, -4 } }, z { { -8435, 10, -4 }, { 9056, 10, -4 }, { -9005, 10, -4 }, { -12244, 10, -4 }, { -12384, 10, -4 }, { -18374, 10, -4 }, { 2717, 10, -4 }, { 32986, 10, -4 }, { 10507, 10, -4 }, { -24616, 10, -4 }, { -254, 10, -3 }, { -38, 10, -4 }, { -9589, 10, -4 }, { 4539, 10, -4 }, { -8866, 10, -4 }, { -3099, 10, -4 }, { -2696, 10, -4 }, { 8203, 10, -4 }, { -279, 10, -3 }, { -11121, 10, -4 }, { -8956, 10, -4 }, { 10749, 10, -4 }, { 7761, 10, -4 }, { -24796, 10, -4 }, { 3825, 10, -4 }, { 22827, 10, -4 }, { 20109, 10, -4 }, { -17266, 10, -4 }, { 1952, 10, -4 }, { 31652, 10, -4 }, { 15464, 10, -4 }, { -15258, 10, -4 }, { 30192, 10, -4 }, { -9097, 10, -4 }, { -919, 10, -3 }, { -3464, 10, -4 }, { -3401, 10, -4 }, { 2327, 10, -4 }, { 2359, 10, -4 }, { 758, 10, -3 }, { 12218, 10, -4 }, { -19452, 10, -4 }, { 1997, 10, -4 }, { 10286, 10, -4 }, { 17486, 10, -4 }, { -21243, 10, -4 }, { -10368, 10, -4 }, { 11762, 10, -4 }, { 11422, 10, -4 }, { -2975, 10, -3 }, { -30197, 10, -4 }, { -26819, 10, -4 }, { 11324, 10, -4 }, { 26973, 10, -4 }, { -17496, 10, -4 }, { -23143, 10, -4 }, { -22883, 10, -4 }, { 201, 10, -3 }, { 1207, 10, -3 }, { -4694, 10, -4 }, { -8631, 10, -4 }, { -15201, 10, -4 }, { 30919, 10, -4 }, { 41113, 10, -4 }, { 32278, 10, -4 }, { -2782, 10, -4 }, { 35199, 10, -4 }, { 32405, 10, -4 }, { 33662, 10, -4 }, { 35478, 10, -4 }, { -13604, 10, -4 }, { -3603, 10, -4 }, { -3368, 10, -4 }, { 6757, 10, -4 }, { 6856, 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 "005121C900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 2082951, 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 { 87106, 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 { "10675989 125 18265335182429997245", "10906281 52 18122629620048373740", "1100329 8 18411131467812556054", "11421498 54 18337670798269337347", "11513181 2 17128733480301187525", "11582403 64 11930666412452176767", "11828532 37 15410890804557693327", "12156800 1 17986941973576146000", "12160290 23 17262401056965042365", "12422481 6 18052499327732060672", "12788726 201 17916883394503898392", "13140716 1 18341040921540824494", "133893 2 17749682770286452156", "13636023 20 16914536837777165172", "14787075 74 18041001709029195735", "14955137 171 18338509755416035319", "15001296 14 18273221911075058761", "1601671 61 18343018848680825255", "17909252 39 18130518447966929255", "20691752 17 17314211427539875351", "20739085 24 18408318899925538437", "20764821 26 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urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3964, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.52", "10 -0.57", "12 0.26", "13 0.06", "14 0.26", "15 0.28", "16 0.28", "17 0.28", "19 0.14", "2 -0.41", "20 0.26", "21 0.45", "23 -0.28", "25 0.48", "26 0.42", "27 -0.28", "3 -0.43", "30 0.14", "31 0.66", "32 0.63", "33 0.06", "34 0.09", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.68", "5 -0.68", "6 -0.57", "61 0.4", "62 0.4", "66 0.4", "67 0.4", "7 -0.68", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "8 -0.68", "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 { 68, 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 { "17", "1 1 acceptor", "1 10 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "3 19 28 29 hydrophobe", "4 1 12 14 20 rings", "6 11 12 13 14 17 18 rings", "6 16 19 22 23 26 27 rings", "6 34 35 36 37 38 39 rings" } } }, count { heavy-atom 39, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }