PC-Compounds ::= { { id { id cid 15945477 }, 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 }, element { s, f, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 14, 15, 29, 13, 26, 30, 8, 13, 40, 16, 17, 43, 15, 17, 9, 10, 31, 11, 32, 33, 12, 34, 35, 12, 36, 37, 38, 39, 14, 41, 42, 16, 18, 19, 20, 21, 22, 23, 24, 44, 25, 45, 27, 46, 28, 47, 26, 48, 26, 49, 29, 50, 29, 51, 52, 53, 54 }, order { single, single, single, double, 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, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { -1231, 10, -3 }, { 64673, 10, -4 }, { -19903, 10, -4 }, { -61115, 10, -4 }, { 305, 10, -3 }, { 2172, 10, -4 }, { 10257, 10, -4 }, { 2821, 10, -4 }, { 14935, 10, -4 }, { 4166, 10, -4 }, { 26094, 10, -4 }, { 19185, 10, -4 }, { -8406, 10, -4 }, { -5485, 10, -4 }, { -3339, 10, -4 }, { -8688, 10, -4 }, { 13318, 10, -4 }, { -222, 10, -2 }, { 26615, 10, -4 }, { -29359, 10, -4 }, { -28132, 10, -4 }, { 3737, 10, -3 }, { 28712, 10, -4 }, { -42434, 10, -4 }, { -41206, 10, -4 }, { -48358, 10, -4 }, { 50227, 10, -4 }, { 41569, 10, -4 }, { 52327, 10, -4 }, { -66556, 10, -4 }, { -6514, 10, -4 }, { 17645, 10, -4 }, { 12933, 10, -4 }, { 417, 10, -4 }, { -1283, 10, -4 }, { 31916, 10, -4 }, { 33027, 10, -4 }, { 22056, 10, -4 }, { 22058, 10, -4 }, { 12115, 10, -4 }, { -10326, 10, -4 }, { 5228, 10, -4 }, { 1918, 10, -4 }, { -24888, 10, -4 }, { -22739, 10, -4 }, { 35948, 10, -4 }, { 20574, 10, -4 }, { -47956, 10, -4 }, { -45196, 10, -4 }, { 58604, 10, -4 }, { 43216, 10, -4 }, { -6729, 10, -3 }, { -76763, 10, -4 }, { -61019, 10, -4 } }, y { { 7494, 10, -4 }, { -24533, 10, -4 }, { 28645, 10, -4 }, { -17879, 10, -4 }, { 30764, 10, -4 }, { -14065, 10, -4 }, { -2359, 10, -4 }, { 34679, 10, -4 }, { 43164, 10, -4 }, { 2269, 10, -3 }, { 33054, 10, -4 }, { 20028, 10, -4 }, { 28055, 10, -4 }, { 2399, 10, -3 }, { -1734, 10, -4 }, { -8806, 10, -4 }, { -9924, 10, -4 }, { -11146, 10, -4 }, { -13708, 10, -4 }, { -22087, 10, -4 }, { -247, 10, -3 }, { -5178, 10, -4 }, { -25895, 10, -4 }, { -24348, 10, -4 }, { -4733, 10, -4 }, { -15671, 10, -4 }, { -8837, 10, -4 }, { -29552, 10, -4 }, { -21024, 10, -4 }, { -8617, 10, -4 }, { 40079, 10, -4 }, { 50435, 10, -4 }, { 48669, 10, -4 }, { 25327, 10, -4 }, { 13855, 10, -4 }, { 31469, 10, -4 }, { 3656, 10, -3 }, { 16876, 10, -4 }, { 12025, 10, -4 }, { 29407, 10, -4 }, { 31172, 10, -4 }, { 24038, 10, -4 }, { -19831, 10, -4 }, { -28945, 10, -4 }, { 6114, 10, -4 }, { 4384, 10, -4 }, { -3283, 10, -3 }, { -32885, 10, -4 }, { 24, 10, -2 }, { -2193, 10, -4 }, { -39052, 10, -4 }, { 1454, 10, -4 }, { -11896, 10, -4 }, { -8746, 10, -4 } }, z { { -2936, 10, -3 }, { 872, 10, -3 }, { -7866, 10, -4 }, { 10383, 10, -4 }, { -4864, 10, -4 }, { -456, 10, -4 }, { -17509, 10, -4 }, { 9014, 10, -4 }, { 12664, 10, -4 }, { 18328, 10, -4 }, { 15149, 10, -4 }, { 19194, 10, -4 }, { -12196, 10, -4 }, { -26448, 10, -4 }, { -17206, 10, -4 }, { -6867, 10, -4 }, { -7203, 10, -4 }, { -242, 10, -3 }, { -3078, 10, -4 }, { -7291, 10, -4 }, { 6759, 10, -4 }, { -5545, 10, -4 }, { 3374, 10, -4 }, { -299, 10, -3 }, { 11061, 10, -4 }, { 6186, 10, -4 }, { -1559, 10, -4 }, { 7359, 10, -4 }, { 4893, 10, -4 }, { 19774, 10, -4 }, { 1093, 10, -3 }, { 4944, 10, -4 }, { 2194, 10, -3 }, { 28294, 10, -4 }, { 14932, 10, -4 }, { 5996, 10, -4 }, { 2286, 10, -3 }, { 29278, 10, -4 }, { 1234, 10, -3 }, { -9243, 10, -4 }, { -33134, 10, -4 }, { -28659, 10, -4 }, { 7855, 10, -4 }, { -14449, 10, -4 }, { 10656, 10, -4 }, { -10527, 10, -4 }, { 5332, 10, -4 }, { -6822, 10, -4 }, { 18193, 10, -4 }, { -3466, 10, -4 }, { 12358, 10, -4 }, { 15529, 10, -4 }, { 22006, 10, -4 }, { 29223, 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 "00F34F0500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 687548, 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 { 45672, 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 { "10764073 3 18200599099114169181", "11112662 9 10807934821473852155", "11456790 92 18262537909806952241", "11578080 2 18262785359409620125", "11621639 254 10945217778062519066", "12156800 1 17199709261850065624", "12633257 1 17917438635465393843", "12788726 201 18265912275958052862", "13383661 66 14202841911777523160", "13383668 362 17900553573148465003", "133893 2 17556544911541046068", "14114211 80 17617939579695309020", "14363568 33 18198889474744956208", "14400156 96 18192153909568127661", "15131766 46 16127224867520976474", "15347590 135 18260817186826203394", "15420108 30 17486773244778661164", "15475509 84 18340494369835842785", "15721738 202 18040439897790110502", "17980427 23 17561365097835016527", "17980427 26 17840018877336595621", "20600515 1 18123203315856612565", "21639891 77 18264197020243370352", "23419403 2 18337657694408435637", "23559900 14 17823426075202094787", "244849 19 18116691067762549573", "3380486 145 17916008080110536399", "3411729 13 17843692298424517321", "3552219 110 18336565845365941860", "4112364 45 16128658591632640955", "4409770 3 18121210974695109021", "469060 322 17969797293354425144", "5104073 3 17897992557390825914", "5171179 24 18268407162209340885", "539174 4 17629463452931931772", "57527306 92 16034456806967046104", "5895379 119 16268597765821718217", "9981440 41 17195136251366747766" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58728, 10, -2 }, { 1109, 10, -2 }, { 501, 10, -2 }, { 223, 10, -2 }, { 523, 10, -2 }, { 492, 10, -2 }, { 113, 10, -2 }, { -1324, 10, -2 }, { -707, 10, -2 }, { -401, 10, -2 }, { -153, 10, -2 }, { 115, 10, -2 }, { 164, 10, -2 }, { 12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1258528, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3302, 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 "2012.02.08" }, value ivec { 1, 83, 110, 99, 53, 108, 76, 94, 46, 90, 101, 56, 65, 2, 77, 92, 107, 22, 42, 17, 85, 78, 39, 35, 20, 60, 16, 64, 59, 67, 80, 57, 15, 52, 72, 30, 82, 23, 86, 63, 84, 28, 7, 75, 37, 104, 40, 48, 38, 55, 27, 31, 79, 70, 69, 96, 51, 103, 54, 26, 105, 109, 98, 25, 13, 21, 5, 91, 87, 45, 6, 18, 73, 95, 29, 93, 14, 106, 100, 8, 44, 74, 33, 58, 36, 88, 32, 68, 97, 43, 10, 41, 102, 3, 9, 50, 19, 34, 24, 81, 89, 11, 4, 62, 61, 49, 71, 66, 12, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.28", "13 0.57", "14 0.29", "15 0.28", "16 -0.2", "17 0.13", "18 0.05", "19 0.05", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.57", "30 0.28", "4 -0.36", "40 0.37", "43 0.27", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "6 0.03", "7 -0.57", "8 0.3" } }, { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "3 6 7 17 cation", "5 6 7 15 16 17 rings", "5 8 9 10 11 12 rings", "6 18 20 21 24 25 26 rings", "6 19 22 23 27 28 29 rings" } } }, count { heavy-atom 30, 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 4 } } }