PC-Compounds ::= { { id { id cid 54639480 }, 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 }, element { f, 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36 }, aid2 { 27, 9, 11, 14, 48, 16, 17, 10, 17, 46, 16, 18, 47, 17, 20, 51, 10, 14, 37, 12, 38, 13, 15, 39, 13, 40, 41, 44, 45, 16, 42, 43, 19, 49, 50, 21, 22, 27, 28, 24, 52, 25, 53, 24, 25, 26, 54, 55, 29, 30, 31, 32, 56, 34, 57, 35, 58, 33, 59, 33, 60, 61, 36, 62, 36, 63, 64 }, order { single, single, single, single, single, double, double, 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, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 10, bottom 14, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 12, bottom 9, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 13, bottom 15, below 39, parity clockwise, 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 }, conformers { { x { { -12899, 10, -4 }, { 45393, 10, -4 }, { 62068, 10, -4 }, { 37093, 10, -4 }, { -1839, 10, -4 }, { 16502, 10, -4 }, { 27661, 10, -4 }, { -3057, 10, -4 }, { 40026, 10, -4 }, { 25536, 10, -4 }, { 4589, 10, -3 }, { 23865, 10, -4 }, { 33266, 10, -4 }, { 49038, 10, -4 }, { 48484, 10, -4 }, { 37338, 10, -4 }, { 322, 10, -3 }, { 15882, 10, -4 }, { 324, 10, -3 }, { -16405, 10, -4 }, { -1155, 10, -4 }, { -4107, 10, -4 }, { -20243, 10, -4 }, { -12897, 10, -4 }, { -15848, 10, -4 }, { -32427, 10, -4 }, { -21023, 10, -4 }, { -2495, 10, -3 }, { -44644, 10, -4 }, { -31957, 10, -4 }, { -34187, 10, -4 }, { -38115, 10, -4 }, { -42733, 10, -4 }, { -56393, 10, -4 }, { -43703, 10, -4 }, { -55922, 10, -4 }, { 40114, 10, -4 }, { 2254, 10, -3 }, { 5438, 10, -3 }, { 14915, 10, -4 }, { 31898, 10, -4 }, { 50053, 10, -4 }, { 57656, 10, -4 }, { 49676, 10, -4 }, { 45379, 10, -4 }, { 19673, 10, -4 }, { 28932, 10, -4 }, { 6761, 10, -3 }, { 16174, 10, -4 }, { 16223, 10, -4 }, { 2561, 10, -4 }, { 4488, 10, -4 }, { -801, 10, -4 }, { -16182, 10, -4 }, { -21563, 10, -4 }, { -22131, 10, -4 }, { -4519, 10, -3 }, { -22516, 10, -4 }, { -37781, 10, -4 }, { -44782, 10, -4 }, { -52983, 10, -4 }, { -65907, 10, -4 }, { -43339, 10, -4 }, { -65069, 10, -4 } }, y { { 30443, 10, -4 }, { 5962, 10, -4 }, { 18672, 10, -4 }, { -4745, 10, -4 }, { 18246, 10, -4 }, { 15193, 10, -4 }, { -2368, 10, -3 }, { 22854, 10, -4 }, { 1458, 10, -3 }, { 10547, 10, -4 }, { -7958, 10, -4 }, { -4292, 10, -4 }, { -12753, 10, -4 }, { 14987, 10, -4 }, { -15628, 10, -4 }, { -13836, 10, -4 }, { 18767, 10, -4 }, { -24382, 10, -4 }, { -23378, 10, -4 }, { 27227, 10, -4 }, { -34299, 10, -4 }, { -11521, 10, -4 }, { -21504, 10, -4 }, { -33363, 10, -4 }, { -10584, 10, -4 }, { -20535, 10, -4 }, { 30964, 10, -4 }, { 27812, 10, -4 }, { -24012, 10, -4 }, { -16129, 10, -4 }, { 35286, 10, -4 }, { 32136, 10, -4 }, { 35872, 10, -4 }, { -2308, 10, -3 }, { -15196, 10, -4 }, { -18672, 10, -4 }, { 24628, 10, -4 }, { 15204, 10, -4 }, { -9594, 10, -4 }, { -8205, 10, -4 }, { -23426, 10, -4 }, { -26294, 10, -4 }, { -11929, 10, -4 }, { 5297, 10, -4 }, { 22396, 10, -4 }, { 15018, 10, -4 }, { -3101, 10, -3 }, { 18982, 10, -4 }, { -34016, 10, -4 }, { -16619, 10, -4 }, { 22698, 10, -4 }, { -43587, 10, -4 }, { -2948, 10, -4 }, { -4197, 10, -3 }, { -1355, 10, -4 }, { 25075, 10, -4 }, { -27465, 10, -4 }, { -13366, 10, -4 }, { 38193, 10, -4 }, { 32586, 10, -4 }, { 39234, 10, -4 }, { -25784, 10, -4 }, { -11758, 10, -4 }, { -17943, 10, -4 } }, z { { -29058, 10, -4 }, { 2052, 10, -4 }, { 20427, 10, -4 }, { -25762, 10, -4 }, { 18867, 10, -4 }, { 513, 10, -3 }, { -16139, 10, -4 }, { -4118, 10, -4 }, { 12173, 10, -4 }, { 15403, 10, -4 }, { 5514, 10, -4 }, { 16543, 10, -4 }, { 12142, 10, -4 }, { 24523, 10, -4 }, { -7404, 10, -4 }, { -1751, 10, -3 }, { 7683, 10, -4 }, { -24478, 10, -4 }, { -16442, 10, -4 }, { -5785, 10, -4 }, { -896, 10, -3 }, { -16455, 10, -4 }, { -1502, 10, -4 }, { -149, 10, -3 }, { -8984, 10, -4 }, { 6241, 10, -4 }, { -18405, 10, -4 }, { 5224, 10, -4 }, { 478, 10, -4 }, { 19466, 10, -4 }, { -20016, 10, -4 }, { 3613, 10, -4 }, { -9006, 10, -4 }, { 7941, 10, -4 }, { 26929, 10, -4 }, { 21166, 10, -4 }, { 7751, 10, -4 }, { 24868, 10, -4 }, { 1225, 10, -3 }, { 2129, 10, -3 }, { 13625, 10, -4 }, { -5381, 10, -4 }, { -12162, 10, -4 }, { 29556, 10, -4 }, { 31707, 10, -4 }, { -4519, 10, -4 }, { -9222, 10, -4 }, { 2841, 10, -3 }, { -29702, 10, -4 }, { -32204, 10, -4 }, { -12593, 10, -4 }, { -887, 10, -3 }, { -22257, 10, -4 }, { 4289, 10, -4 }, { -919, 10, -3 }, { 15291, 10, -4 }, { -982, 10, -3 }, { 24106, 10, -4 }, { -29843, 10, -4 }, { 12177, 10, -4 }, { -10262, 10, -4 }, { 3454, 10, -4 }, { 37225, 10, -4 }, { 26976, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341BB7800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 874651, 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 { 60955, 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 { "11136257 40 18273496785287870025", "11421498 54 17894928333498940682", "12156800 1 18041289768174349373", "12422481 6 18342192067755628065", "12788726 201 17968960667626285367", "13135754 10 18260266348094668377", "13561361 72 18336836311924721925", "13726171 33 18339380590801755340", "144659 39 18267285583213457072", "14840074 17 18123471850007033376", "15276724 80 18193830677522319104", "15721738 202 15719688657486261587", "15968369 153 18343301470846411669", "15968369 26 17544176196071087521", "16067690 210 17604735316427714437", "20587220 17 16486988245645313243", "20764821 26 17988073383957515046", "238918 7 18343016705723960499", "25223398 141 18335428920019555238", "437795 51 17912089348546644045", "469060 322 17972634076340819795", "508706 21 18337674097099061189", "513202 73 18334013882450466843", "56638632 10 17273969314921756057", "58260988 393 18041285447764303684" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69517, 10, -2 }, { 1167, 10, -2 }, { 54, 10, -1 }, { 282, 10, -2 }, { 425, 10, -2 }, { 274, 10, -2 }, { -21, 10, -2 }, { -74, 10, -2 }, { 624, 10, -2 }, { -649, 10, -2 }, { -217, 10, -2 }, { 67, 10, -2 }, { 22, 10, -2 }, { 561, 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 { 1494709, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3812, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 77, 23, 57, 129, 33, 113, 144, 99, 116, 65, 17, 29, 10, 126, 123, 97, 24, 87, 92, 75, 51, 79, 36, 73, 39, 131, 148, 26, 43, 134, 16, 139, 83, 40, 89, 107, 47, 124, 84, 142, 112, 96, 108, 121, 90, 2, 64, 133, 128, 61, 145, 7, 151, 69, 46, 67, 100, 3, 114, 147, 117, 149, 127, 85, 44, 41, 15, 4, 76, 86, 52, 109, 111, 8, 18, 34, 150, 56, 143, 132, 66, 60, 31, 103, 54, 49, 95, 110, 70, 45, 120, 102, 48, 136, 130, 5, 119, 135, 37, 27, 22, 98, 118, 78, 91, 35, 21, 30, 105, 141, 9, 28, 125, 74, 88, 93, 115, 104, 81, 72, 50, 12, 42, 94, 11, 152, 82, 106, 59, 63, 62, 122, 146, 71, 20, 68, 14, 140, 19, 137, 6, 13, 101, 138, 80, 32, 25, 55, 38, 58, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.19", "10 0.44", "11 0.42", "12 -0.29", "13 -0.29", "14 0.28", "15 0.06", "16 0.57", "17 0.69", "18 0.44", "19 -0.14", "2 -0.56", "20 0.12", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.57", "40 0.15", "41 0.15", "46 0.37", "47 0.37", "48 0.4", "5 -0.57", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.73", "8 -0.55", "9 0.28" } }, { 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 { 118, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "6 19 21 22 23 24 25 rings", "6 2 9 10 11 12 13 rings", "6 20 27 28 31 32 33 rings", "6 26 29 30 34 35 36 rings" } } }, count { heavy-atom 36, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }