PC-Compounds ::= { { id { id cid 46266255 }, 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 { f, f, f, 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, 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, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 33, 33, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 32, 32, 32, 14, 19, 30, 11, 12, 14, 13, 15, 19, 24, 44, 18, 30, 46, 15, 17, 19, 37, 38, 14, 16, 20, 18, 21, 22, 39, 25, 23, 40, 26, 41, 23, 42, 43, 27, 29, 28, 45, 28, 47, 31, 32, 48, 34, 49, 33, 35, 50, 36, 51, 52, 35, 53, 54, 55, 56, 57 }, order { single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -71958, 10, -4 }, { -52392, 10, -4 }, { -53931, 10, -4 }, { 11895, 10, -4 }, { -19675, 10, -4 }, { 72813, 10, -4 }, { 648, 10, -4 }, { 24629, 10, -4 }, { -35043, 10, -4 }, { 50024, 10, -4 }, { 1673, 10, -4 }, { -11734, 10, -4 }, { 23789, 10, -4 }, { 11462, 10, -4 }, { 13763, 10, -4 }, { 35358, 10, -4 }, { -8892, 10, -4 }, { 47922, 10, -4 }, { -22407, 10, -4 }, { 15149, 10, -4 }, { 33487, 10, -4 }, { -7403, 10, -4 }, { 4626, 10, -4 }, { -47516, 10, -4 }, { 58617, 10, -4 }, { 44182, 10, -4 }, { -59414, 10, -4 }, { 56747, 10, -4 }, { -47813, 10, -4 }, { 61918, 10, -4 }, { -71609, 10, -4 }, { -59398, 10, -4 }, { 5983, 10, -3 }, { -60008, 10, -4 }, { -71906, 10, -4 }, { 72569, 10, -4 }, { -14802, 10, -4 }, { -10145, 10, -4 }, { -18464, 10, -4 }, { 24508, 10, -4 }, { 23776, 10, -4 }, { -15645, 10, -4 }, { 5814, 10, -4 }, { -35512, 10, -4 }, { 68644, 10, -4 }, { 41892, 10, -4 }, { 4273, 10, -3 }, { 65066, 10, -4 }, { -3909, 10, -3 }, { -81006, 10, -4 }, { 5599, 10, -3 }, { 52214, 10, -4 }, { -60255, 10, -4 }, { -81401, 10, -4 }, { 76532, 10, -4 }, { 70638, 10, -4 }, { 80316, 10, -4 } }, y { { -11843, 10, -4 }, { -19457, 10, -4 }, { -2363, 10, -4 }, { 16619, 10, -4 }, { 14708, 10, -4 }, { -4465, 10, -4 }, { -758, 10, -4 }, { -4646, 10, -4 }, { 2966, 10, -4 }, { -3627, 10, -4 }, { -11523, 10, -4 }, { 1214, 10, -4 }, { 5293, 10, -4 }, { 7692, 10, -4 }, { -13278, 10, -4 }, { 14469, 10, -4 }, { -20463, 10, -4 }, { 9859, 10, -4 }, { 7214, 10, -4 }, { -23905, 10, -4 }, { 27978, 10, -4 }, { -31005, 10, -4 }, { -32738, 10, -4 }, { 6329, 10, -4 }, { 18758, 10, -4 }, { 36877, 10, -4 }, { 123, 10, -3 }, { 32267, 10, -4 }, { 14858, 10, -4 }, { -9835, 10, -4 }, { 4661, 10, -4 }, { -7929, 10, -4 }, { -24739, 10, -4 }, { 1829, 10, -3 }, { 13192, 10, -4 }, { -31897, 10, -4 }, { -8244, 10, -4 }, { 8306, 10, -4 }, { -19627, 10, -4 }, { -25322, 10, -4 }, { 31716, 10, -4 }, { -37862, 10, -4 }, { -40929, 10, -4 }, { -3243, 10, -4 }, { 16042, 10, -4 }, { -9672, 10, -4 }, { 47393, 10, -4 }, { 39209, 10, -4 }, { 19229, 10, -4 }, { 817, 10, -4 }, { -29137, 10, -4 }, { -26032, 10, -4 }, { 2493, 10, -3 }, { 15864, 10, -4 }, { -2781, 10, -3 }, { -42566, 10, -4 }, { -30852, 10, -4 } }, z { { 1992, 10, -3 }, { 1427, 10, -3 }, { 27529, 10, -4 }, { 1335, 10, -3 }, { -8229, 10, -4 }, { 10398, 10, -4 }, { 2611, 10, -4 }, { -11752, 10, -4 }, { 5108, 10, -4 }, { 4601, 10, -4 }, { -6618, 10, -4 }, { 10061, 10, -4 }, { -35, 10, -2 }, { 4966, 10, -4 }, { -13441, 10, -4 }, { -234, 10, -3 }, { -8997, 10, -4 }, { 1588, 10, -4 }, { 1091, 10, -4 }, { -22485, 10, -4 }, { -5268, 10, -4 }, { -18028, 10, -4 }, { -24769, 10, -4 }, { -67, 10, -3 }, { 2588, 10, -4 }, { -4267, 10, -4 }, { 4525, 10, -4 }, { -339, 10, -4 }, { -11703, 10, -4 }, { 8692, 10, -4 }, { -1311, 10, -4 }, { 16333, 10, -4 }, { 10929, 10, -4 }, { -17541, 10, -4 }, { -12344, 10, -4 }, { 15042, 10, -4 }, { 14654, 10, -4 }, { 18266, 10, -4 }, { -3957, 10, -4 }, { -27844, 10, -4 }, { -8409, 10, -4 }, { -19765, 10, -4 }, { -31797, 10, -4 }, { 13146, 10, -4 }, { 5545, 10, -4 }, { 3722, 10, -4 }, { -6561, 10, -4 }, { 432, 10, -4 }, { -16336, 10, -4 }, { 2555, 10, -4 }, { 1654, 10, -4 }, { 18703, 10, -4 }, { -26134, 10, -4 }, { -16891, 10, -4 }, { 24397, 10, -4 }, { 16522, 10, -4 }, { 7375, 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 "02C1F78F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1096386, 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 { 55851, 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 { "11135926 11 17917999365036683423", "11719270 70 18131066009052529102", "11991303 11 18270399524275780047", "12107183 9 18341039749726857078", "12128747 34 17386560241961350074", "12422481 6 18334572477364766949", "13782708 43 18041006141234615259", "13811026 1 18113613487081594281", "13911987 19 18130794511665031629", "14068700 675 13912599498456327935", "15131766 46 17826516858270328044", "15183329 4 17918276479989007797", "16728300 4 17973707092521426202", "19301679 30 17975119948221378674", "19319366 153 17846776287022656799", "21623969 137 18343029895631771645", "21781055 127 16988300702885369362", "21814621 53 17821729446406796633", "22149856 69 17274002210630430347", "22223350 30 17844511404880953650", "23569917 315 17917996061975537038", "24771293 8 15984816065102745256", "249057 3 18343018918028010332", "3178227 256 18342177752023046618", "397830 11 18040719216060326809", "4144715 1 17604438499675251337", "6058803 2 17910376610220348062", "6086070 43 17202759440074909938", "6371009 1 18059851740596875952", "6691757 9 17561072627563167030", "77296 10 17966972716338116467" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68151, 10, -2 }, { 2107, 10, -2 }, { 38, 10, -1 }, { 195, 10, -2 }, { 1134, 10, -2 }, { 46, 10, -2 }, { 12, 10, -2 }, { -279, 10, -2 }, { 878, 10, -2 }, { -672, 10, -2 }, { -157, 10, -2 }, { 206, 10, -2 }, { 154, 10, -2 }, { 12, 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 { 1489747, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3675, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 39, 30, 136, 113, 77, 126, 157, 93, 41, 164, 162, 186, 115, 109, 181, 144, 100, 148, 14, 4, 59, 185, 101, 58, 152, 56, 143, 131, 179, 50, 154, 84, 137, 183, 120, 142, 175, 79, 86, 94, 180, 54, 145, 169, 5, 11, 150, 72, 182, 25, 140, 57, 33, 174, 153, 91, 147, 71, 27, 103, 51, 74, 80, 96, 177, 122, 55, 68, 129, 111, 132, 7, 49, 161, 134, 104, 83, 34, 190, 13, 158, 82, 163, 32, 178, 75, 40, 81, 107, 191, 187, 133, 173, 159, 35, 62, 141, 42, 76, 61, 119, 15, 18, 106, 87, 90, 12, 65, 112, 170, 8, 26, 69, 92, 60, 89, 46, 9, 168, 108, 23, 156, 66, 176, 155, 123, 88, 125, 117, 45, 146, 128, 2, 135, 189, 70, 139, 44, 63, 29, 99, 64, 6, 16, 43, 167, 36, 166, 3, 130, 53, 37, 151, 97, 192, 102, 118, 114, 184, 38, 73, 98, 21, 24, 110, 48, 31, 52, 67, 172, 20, 22, 105, 188, 28, 165, 85, 116, 78, 138, 95, 149, 17, 10, 160, 127, 47, 124, 121, 171 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.34", "10 -0.55", "11 0.12", "12 0.36", "13 0.36", "14 0.63", "15 0.18", "16 0.09", "17 -0.15", "18 0.12", "19 0.57", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.12", "25 -0.15", "26 -0.15", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.57", "31 -0.15", "32 1.16", "33 0.06", "34 -0.15", "35 -0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "53 0.15", "54 0.15", "6 -0.57", "7 -0.48", "8 -0.63", "9 -0.55" } }, { 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 { 9, 10, 0 } }, { 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 { "11", "1 10 donor", "1 36 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "1 9 donor", "6 11 15 17 20 22 23 rings", "6 16 18 21 25 26 28 rings", "6 24 27 29 31 34 35 rings", "6 7 8 11 13 14 15 rings" } } }, count { heavy-atom 36, 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 10 } } }