PC-Compounds ::= { { id { id cid 10833730 }, 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 }, element { o, o, 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, 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, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 15, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 6, 10, 16, 57, 28, 5, 6, 7, 29, 8, 9, 30, 12, 13, 14, 31, 32, 11, 33, 34, 10, 16, 18, 14, 21, 35, 36, 37, 38, 39, 40, 41, 17, 20, 22, 23, 19, 18, 19, 42, 43, 24, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 25, 55, 56, 26, 58, 59, 27, 60, 61, 28, 62, 63 }, order { single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, 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, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 6, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 8, bottom 9, below 30, 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 }, conformers { { x { { -16278, 10, -4 }, { -11706, 10, -4 }, { 73113, 10, -4 }, { -35581, 10, -4 }, { -27876, 10, -4 }, { -25909, 10, -4 }, { -47062, 10, -4 }, { -37459, 10, -4 }, { -15538, 10, -4 }, { -10606, 10, -4 }, { -50933, 10, -4 }, { -33531, 10, -4 }, { -18263, 10, -4 }, { -55054, 10, -4 }, { 19622, 10, -4 }, { -8443, 10, -4 }, { 7485, 10, -4 }, { 732, 10, -4 }, { 294, 10, -3 }, { 3244, 10, -3 }, { -59467, 10, -4 }, { 17319, 10, -4 }, { 23567, 10, -4 }, { 36777, 10, -4 }, { 49563, 10, -4 }, { 5373, 10, -3 }, { 66311, 10, -4 }, { 70107, 10, -4 }, { -40132, 10, -4 }, { -24368, 10, -4 }, { -53866, 10, -4 }, { -43289, 10, -4 }, { -33101, 10, -4 }, { -38998, 10, -4 }, { -39089, 10, -4 }, { -40545, 10, -4 }, { -26568, 10, -4 }, { -12163, 10, -4 }, { -11248, 10, -4 }, { -24986, 10, -4 }, { -64719, 10, -4 }, { 3965, 10, -4 }, { 8259, 10, -4 }, { 30762, 10, -4 }, { 40797, 10, -4 }, { -61393, 10, -4 }, { -6915, 10, -3 }, { -54427, 10, -4 }, { 8502, 10, -4 }, { 15755, 10, -4 }, { 25932, 10, -4 }, { 15675, 10, -4 }, { 25428, 10, -4 }, { 32688, 10, -4 }, { 38645, 10, -4 }, { 28796, 10, -4 }, { -553, 10, -3 }, { 57677, 10, -4 }, { 47937, 10, -4 }, { 55414, 10, -4 }, { 45477, 10, -4 }, { 74612, 10, -4 }, { 64649, 10, -4 } }, y { { -155, 10, -3 }, { 7815, 10, -4 }, { -4025, 10, -3 }, { -7905, 10, -4 }, { -5188, 10, -4 }, { -12036, 10, -4 }, { -17823, 10, -4 }, { 1145, 10, -4 }, { 3115, 10, -4 }, { 4363, 10, -4 }, { -5623, 10, -4 }, { -13407, 10, -4 }, { -25159, 10, -4 }, { -14346, 10, -4 }, { 26634, 10, -4 }, { 9344, 10, -4 }, { 18454, 10, -4 }, { 12137, 10, -4 }, { 16995, 10, -4 }, { 2152, 10, -3 }, { -2084, 10, -4 }, { 41412, 10, -4 }, { 2782, 10, -3 }, { 7256, 10, -4 }, { 3288, 10, -4 }, { -11066, 10, -4 }, { -15522, 10, -4 }, { -29337, 10, -4 }, { 1663, 10, -4 }, { -1477, 10, -3 }, { -17897, 10, -4 }, { -28029, 10, -4 }, { 423, 10, -4 }, { 11793, 10, -4 }, { -4235, 10, -4 }, { -21806, 10, -4 }, { -14897, 10, -4 }, { -24742, 10, -4 }, { -27093, 10, -4 }, { -33754, 10, -4 }, { -19212, 10, -4 }, { 12887, 10, -4 }, { 21685, 10, -4 }, { 21993, 10, -4 }, { 28357, 10, -4 }, { 8692, 10, -4 }, { -7194, 10, -4 }, { -488, 10, -3 }, { 45712, 10, -4 }, { 42128, 10, -4 }, { 47741, 10, -4 }, { 32805, 10, -4 }, { 18079, 10, -4 }, { 33782, 10, -4 }, { 6465, 10, -4 }, { 161, 10, -4 }, { 12843, 10, -4 }, { 1018, 10, -3 }, { 4149, 10, -4 }, { -11901, 10, -4 }, { -179, 10, -2 }, { -8803, 10, -4 }, { -14675, 10, -4 } }, z { { 21435, 10, -4 }, { -26147, 10, -4 }, { -4195, 10, -4 }, { 767, 10, -3 }, { -5413, 10, -4 }, { 19054, 10, -4 }, { 5016, 10, -4 }, { -15777, 10, -4 }, { -2596, 10, -4 }, { 10465, 10, -4 }, { -16552, 10, -4 }, { 32348, 10, -4 }, { 16582, 10, -4 }, { -7203, 10, -4 }, { 5525, 10, -4 }, { -12997, 10, -4 }, { 2688, 10, -4 }, { 13095, 10, -4 }, { -10372, 10, -4 }, { -2166, 10, -4 }, { -28374, 10, -4 }, { 896, 10, -4 }, { 20657, 10, -4 }, { 1537, 10, -4 }, { -5914, 10, -4 }, { -2522, 10, -4 }, { -9993, 10, -4 }, { -6748, 10, -4 }, { 10734, 10, -4 }, { -9512, 10, -4 }, { 13605, 10, -4 }, { 3778, 10, -4 }, { -25786, 10, -4 }, { -13602, 10, -4 }, { 34615, 10, -4 }, { 32263, 10, -4 }, { 40689, 10, -4 }, { 7507, 10, -4 }, { 24789, 10, -4 }, { 15811, 10, -4 }, { -822, 10, -3 }, { 23427, 10, -4 }, { -1861, 10, -3 }, { -13003, 10, -4 }, { -134, 10, -4 }, { -28559, 10, -4 }, { -28162, 10, -4 }, { -37682, 10, -4 }, { 5798, 10, -4 }, { -9924, 10, -4 }, { 3337, 10, -4 }, { 26417, 10, -4 }, { 2529, 10, -3 }, { 21885, 10, -4 }, { 12292, 10, -4 }, { -923, 10, -4 }, { -31722, 10, -4 }, { -3286, 10, -4 }, { -16725, 10, -4 }, { 8294, 10, -4 }, { -4914, 10, -4 }, { -7517, 10, -4 }, { -20796, 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 "00A54F4200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 780625, 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 { 51182, 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 { "10319926 262 14261088553649883020", "10906281 52 15503477259743480373", "11135609 201 8286188440839486646", "11135926 11 18194982948765638156", "12342043 65 17607270897409886035", "12390115 104 17386271161473452997", "12596602 18 16128655267170093666", "12633046 712 18189353396789730948", "12760667 363 18339368461797728570", "13383665 225 15937516059093427783", "13533116 47 17988359398609324848", "13544592 145 18041835237489848897", "13583140 156 17483683677519405081", "1361 87 18113631083874291010", "13782708 43 18408603694764366742", "14178342 30 14978864063387751609", "14251764 75 8286188449846405838", "14294032 229 8609039698657659592", "14790565 3 16444443777243852501", "14866123 147 18195819470180414624", "14931854 50 17822293423606864162", "15188451 53 16343981411917768828", "15324884 4 17751360818093041913", "15475509 8 17603581915972136605", "15510800 12 18335419054986429354", "15519825 34 15554149433561210798", "15629462 23 18198897029102254477", "15685185 35 11747523621626380094", "17349148 13 16557920072746771917", "1813 80 17988378022104842420", "18681886 176 13900236688525171712", "19309040 13 12468651504179011906", "20691028 202 8069442822185743742", "21049683 118 14042417663790905459", "21307412 95 18113902645375418174", "21401589 2 10591753252268346388", "22849339 104 16733267975178309451", "23559900 14 17750230464315864308", "23569914 152 18120632661596126429", "23569943 247 18412544276136038283", "2748736 6 10665521772636693342", "32027 91 18411418444895288322", "3729539 64 18260542277873435506", "38570 142 13984663628996513236", "3886686 26 15120455747428112494", "42767 28 17168432558914021738", "437815 12 18408884031964887132", "4403749 210 17332233712353598760", "474113 269 17346591946361871031", "484985 159 18119540838619199280", "50009960 94 13899899087205422805", "5104073 3 15050611720170267739", "58260988 647 18411697712190139399", "613672 6 18335697248549642544", "6431902 208 18266747871042326150", "6695519 79 17188147119652730032", "6712543 237 15912491173854609406", "7970288 3 18342740689862374982" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55951, 10, -2 }, { 1535, 10, -2 }, { 381, 10, -2 }, { 253, 10, -2 }, { 1919, 10, -2 }, { 19, 10, -2 }, { 58, 10, -2 }, { -1798, 10, -2 }, { -792, 10, -2 }, { 838, 10, -2 }, { 68, 10, -2 }, { -426, 10, -2 }, { -38, 10, -2 }, { 285, 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 { 1167089, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3155, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 59, 79, 63, 20, 35, 9, 25, 43, 73, 86, 30, 48, 4, 7, 11, 45, 12, 55, 70, 19, 8, 38, 18, 21, 17, 31, 42, 28, 1, 76, 50, 40, 74, 36, 5, 82, 41, 24, 22, 47, 69, 81, 15, 68, 33, 64, 83, 16, 10, 14, 87, 46, 39, 29, 61, 84, 3, 51, 13, 58, 71, 80, 67, 44, 62, 34, 57, 54, 56, 77, 60, 27, 32, 65, 37, 53, 75, 88, 85, 49, 78, 52, 23, 72, 26, 66, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.36", "10 0.08", "11 -0.28", "14 -0.29", "15 0.14", "16 0.08", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.53", "21 0.14", "27 0.2", "28 0.36", "3 -0.56", "41 0.15", "42 0.15", "43 0.15", "5 0.14", "57 0.45", "6 0.28", "7 0.14", "8 0.14", "9 -0.14" } }, { 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 { "10", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "3 15 20 24 hydrophobe", "3 15 22 23 hydrophobe", "3 25 26 27 hydrophobe", "3 6 12 13 hydrophobe", "6 1 4 5 6 9 10 rings", "6 4 5 7 8 11 14 rings", "6 9 10 16 17 18 19 rings" } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }