PC-Compounds ::= { { id { id cid 46948307 }, 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 }, element { f, f, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28 }, aid2 { 29, 29, 29, 10, 15, 18, 25, 29, 18, 19, 34, 21, 28, 10, 11, 13, 12, 14, 15, 16, 18, 17, 30, 20, 21, 31, 17, 32, 33, 22, 23, 24, 35, 36, 25, 37, 26, 38, 28, 39, 27, 27, 40, 41, 42 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -6216, 10, -3 }, { -61648, 10, -4 }, { -72746, 10, -4 }, { 11809, 10, -4 }, { -8575, 10, -4 }, { -49878, 10, -4 }, { -11184, 10, -4 }, { 59567, 10, -4 }, { 31164, 10, -4 }, { 17434, 10, -4 }, { 33933, 10, -4 }, { 10597, 10, -4 }, { 38732, 10, -4 }, { 46306, 10, -4 }, { 21879, 10, -4 }, { 18319, 10, -4 }, { 32135, 10, -4 }, { -3743, 10, -4 }, { -2516, 10, -3 }, { 5683, 10, -3 }, { 48164, 10, -4 }, { -30707, 10, -4 }, { -33378, 10, -4 }, { 68721, 10, -4 }, { -4447, 10, -3 }, { -47141, 10, -4 }, { -52687, 10, -4 }, { 69575, 10, -4 }, { -61691, 10, -4 }, { 49475, 10, -4 }, { 18872, 10, -4 }, { 13632, 10, -4 }, { 37871, 10, -4 }, { -6093, 10, -4 }, { 55935, 10, -4 }, { 40378, 10, -4 }, { -24363, 10, -4 }, { -29838, 10, -4 }, { 77055, 10, -4 }, { -53557, 10, -4 }, { -63482, 10, -4 }, { 78633, 10, -4 } }, y { { 16064, 10, -4 }, { 34481, 10, -4 }, { 17262, 10, -4 }, { 1868, 10, -4 }, { -33793, 10, -4 }, { 16753, 10, -4 }, { -11615, 10, -4 }, { 30233, 10, -4 }, { -8625, 10, -4 }, { -10079, 10, -4 }, { 5072, 10, -4 }, { -22123, 10, -4 }, { -19939, 10, -4 }, { 12293, 10, -4 }, { 10975, 10, -4 }, { -33242, 10, -4 }, { -32196, 10, -4 }, { -23143, 10, -4 }, { -9579, 10, -4 }, { 8762, 10, -4 }, { 23009, 10, -4 }, { 2735, 10, -4 }, { -19892, 10, -4 }, { 15954, 10, -4 }, { 4739, 10, -4 }, { -1789, 10, -3 }, { -5573, 10, -4 }, { 26508, 10, -4 }, { 20981, 10, -4 }, { -19311, 10, -4 }, { 21029, 10, -4 }, { -42956, 10, -4 }, { -41016, 10, -4 }, { -3538, 10, -4 }, { 46, 10, -3 }, { 26276, 10, -4 }, { 10821, 10, -4 }, { -29693, 10, -4 }, { 13386, 10, -4 }, { -25944, 10, -4 }, { -4563, 10, -4 }, { 32434, 10, -4 } }, z { { -12427, 10, -4 }, { -674, 10, -4 }, { 6938, 10, -4 }, { -3917, 10, -4 }, { -51, 10, -2 }, { 6855, 10, -4 }, { 2107, 10, -4 }, { 8189, 10, -4 }, { 1146, 10, -4 }, { -551, 10, -4 }, { -1365, 10, -4 }, { 1016, 10, -4 }, { 4662, 10, -4 }, { -1126, 10, -4 }, { -4385, 10, -4 }, { 4513, 10, -4 }, { 631, 10, -3 }, { -864, 10, -4 }, { 1019, 10, -4 }, { -9499, 10, -4 }, { 7458, 10, -4 }, { 4505, 10, -4 }, { -3534, 10, -4 }, { -9039, 10, -4 }, { 3439, 10, -4 }, { -4598, 10, -4 }, { -1113, 10, -4 }, { -101, 10, -4 }, { 137, 10, -4 }, { 6113, 10, -4 }, { -6983, 10, -4 }, { 5943, 10, -4 }, { 9041, 10, -4 }, { 5627, 10, -4 }, { -16463, 10, -4 }, { 14296, 10, -4 }, { 8062, 10, -4 }, { -6397, 10, -4 }, { -15477, 10, -4 }, { -8057, 10, -4 }, { -1725, 10, -4 }, { 643, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC5FD300000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 883256, 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 { 45776, 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 { "10 15 18187369835506641569", "10006869 2 18340481171754744084", "10050765 1 18410575110729457650", "10411042 1 17688873034726640642", "10595046 47 18411694413914277511", "10674148 151 18262235647468538336", "10816530 90 18337115562815742430", "10906281 52 17676780863430432916", "1200032 147 18334864895981386488", "12107183 9 18121212087345496195", "12293681 160 17989494030020994738", "12422481 6 17168132473658868966", "12788726 201 17489034764108800729", "13073987 5 18334015008259548547", "13540713 5 18339060675614999070", "13690498 29 17416115312570450551", "13782708 43 12823297883736374700", "13878862 14 18191286226477361285", "13944108 23 18269840809434418568", "14118638 360 18335697278351266623", "14211702 104 8862941697142202765", "14394314 77 18341057346213825961", "14790565 3 18119253011354553476", "14931854 50 18060148656445167888", "15198563 99 17553195914808312390", "15289351 153 18411972590613807864", "15347591 1 18409729526685338739", "15420108 30 18337663222300708174", "15475509 35 16081924816256960874", "1577012 14 18412823573848263319", "15980000 95 17618789055391384718", "18608769 82 18124038085732275099", "19053607 189 18410844465176136200", "19438510 23 18259705605442974307", "20058555 10 18410009910439480837", "20511986 3 18412535522569786177", "20715895 44 18052535479146744163", "21033648 144 18260541217612248887", "21033648 29 16805315549442579431", "21033650 10 15338849603819370651", "21279426 13 18272099326993095094", "21298829 104 18409168818171777813", "21424621 283 18337672044284145448", "21585482 111 18261672580037516709", "23522609 53 17315922346160885868", "23569914 152 17699873738966888998", "23569914 2 16913650554449753800", "2748736 6 18410283731304292212", "2838139 119 18270961370707026582", "3411729 13 18334295358007490642", "350125 39 18335136471981697126", "3918712 181 18342451591150325088", "4073 2 18114468932792768035", "437795 171 17973438811326306597", "5104073 3 18113898260393138211", "5385378 56 18260828198784472874", "6058803 2 18267563802094566175", "636775 72 18052815047264510024", "6697151 62 17321238144819389907", "6898599 12 18271519875712565119", "7288768 16 18040714813487441755", "9981440 41 18262522610026395291" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54742, 10, -2 }, { 1923, 10, -2 }, { 427, 10, -2 }, { 83, 10, -2 }, { 883, 10, -2 }, { 77, 10, -2 }, { -4, 10, -2 }, { -2193, 10, -2 }, { -85, 10, -2 }, { -53, 10, -2 }, { 51, 10, -2 }, { -25, 10, -2 }, { -15, 10, -2 }, { -64, 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 { 1225778, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2901, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 62, 38, 130, 51, 87, 109, 37, 133, 96, 77, 47, 83, 4, 79, 63, 67, 33, 132, 95, 81, 13, 92, 88, 124, 94, 1, 11, 131, 100, 98, 39, 97, 122, 10, 107, 12, 64, 120, 18, 17, 59, 9, 80, 136, 19, 57, 14, 127, 76, 104, 31, 53, 85, 74, 138, 56, 123, 2, 29, 129, 86, 35, 36, 70, 44, 28, 66, 72, 134, 25, 135, 82, 108, 112, 52, 21, 24, 73, 42, 113, 46, 61, 139, 41, 45, 58, 91, 30, 71, 49, 32, 121, 7, 16, 68, 102, 116, 125, 110, 55, 118, 34, 105, 126, 27, 84, 3, 20, 69, 8, 48, 119, 6, 43, 99, 90, 54, 89, 137, 117, 15, 60, 114, 101, 78, 23, 26, 103, 128, 22, 106, 40, 75, 50, 93, 111, 65, 115 } } } } }, 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 -0.34", "10 0.14", "11 -0.05", "12 0.09", "13 -0.15", "14 0.05", "15 -0.01", "16 -0.15", "17 -0.15", "18 0.54", "19 0.12", "2 -0.34", "20 -0.15", "21 0.16", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.16", "29 1.3", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.28", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.36", "7 -0.55", "8 -0.62" } }, { 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 { 6, 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 { "9", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "5 4 9 10 11 15 rings", "6 19 22 23 25 26 27 rings", "6 8 14 20 21 24 28 rings", "6 9 10 12 13 16 17 rings" } } }, count { heavy-atom 29, 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 2 } } }