PC-Compounds ::= { { id { id cid 60863166 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 2, 3, 6, 10, 16, 9, 16, 28, 32, 33, 17, 20, 9, 11, 12, 22, 23, 13, 14, 13, 24, 14, 25, 26, 27, 16, 17, 29, 30, 18, 19, 31, 21, 34, 21, 35, 36 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 49902, 10, -4 }, { 52636, 10, -4 }, { 47636, 10, -4 }, { -18501, 10, -4 }, { -8401, 10, -4 }, { 62388, 10, -4 }, { -50291, 10, -4 }, { 14483, 10, -4 }, { 2831, 10, -4 }, { 3628, 10, -3 }, { 22355, 10, -4 }, { 1751, 10, -3 }, { 33254, 10, -4 }, { 28408, 10, -4 }, { -28832, 10, -4 }, { -18261, 10, -4 }, { -39441, 10, -4 }, { -37639, 10, -4 }, { -47614, 10, -4 }, { -59777, 10, -4 }, { -58926, 10, -4 }, { -33, 10, -3 }, { 5628, 10, -4 }, { 20102, 10, -4 }, { 11462, 10, -4 }, { 39282, 10, -4 }, { 30614, 10, -4 }, { -8955, 10, -4 }, { -33568, 10, -4 }, { -23967, 10, -4 }, { -28766, 10, -4 }, { 69515, 10, -4 }, { 66078, 10, -4 }, { -46573, 10, -4 }, { -68396, 10, -4 }, { -66826, 10, -4 } }, y { { 12914, 10, -4 }, { 15125, 10, -4 }, { 24298, 10, -4 }, { -7076, 10, -4 }, { -2009, 10, -3 }, { 3293, 10, -4 }, { -4595, 10, -4 }, { -15205, 10, -4 }, { -24443, 10, -4 }, { 2076, 10, -4 }, { -15291, 10, -4 }, { -6477, 10, -4 }, { -6651, 10, -4 }, { 2163, 10, -4 }, { -8647, 10, -4 }, { -11654, 10, -4 }, { 891, 10, -4 }, { 14512, 10, -4 }, { 23052, 10, -4 }, { 4019, 10, -4 }, { 17785, 10, -4 }, { -25521, 10, -4 }, { -34455, 10, -4 }, { -22055, 10, -4 }, { -6299, 10, -4 }, { -6931, 10, -4 }, { 8835, 10, -4 }, { -23251, 10, -4 }, { -18116, 10, -4 }, { -4653, 10, -4 }, { 18524, 10, -4 }, { -341, 10, -4 }, { 5929, 10, -4 }, { 33793, 10, -4 }, { -589, 10, -4 }, { 24253, 10, -4 } }, z { { -1202, 10, -4 }, { -15333, 10, -4 }, { 7591, 10, -4 }, { 11864, 10, -4 }, { -4498, 10, -4 }, { 5389, 10, -4 }, { 745, 10, -4 }, { 2273, 10, -4 }, { 3408, 10, -4 }, { 148, 10, -4 }, { -9242, 10, -4 }, { 12724, 10, -4 }, { -10306, 10, -4 }, { 11663, 10, -4 }, { -9983, 10, -4 }, { 469, 10, -4 }, { -5166, 10, -4 }, { -696, 10, -3 }, { -239, 10, -3 }, { 5059, 10, -4 }, { 3746, 10, -4 }, { 13852, 10, -4 }, { -72, 10, -4 }, { -17446, 10, -4 }, { 21752, 10, -4 }, { -19339, 10, -4 }, { 19947, 10, -4 }, { -14139, 10, -4 }, { -12865, 10, -4 }, { -18967, 10, -4 }, { -11739, 10, -4 }, { -1056, 10, -4 }, { 14607, 10, -4 }, { -3601, 10, -4 }, { 9772, 10, -4 }, { 7386, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03A0B2BE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 288008, 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 { 40615, 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 { "10447042 23 10015578398452025922", "10498660 4 18342177747749295209", "10692045 39 17896025573568883634", "11069576 57 14548192978191803716", "11315621 246 17345458466407950639", "11720765 8 17700700558625808974", "11796584 16 12391507577365744429", "12555020 224 10303804364342640193", "12596602 18 17095241432252917545", "12633257 1 15647060390478951727", "12730499 353 18342748398653476767", "12788726 201 17059777694137624153", "12892183 10 15430303690529243527", "12895836 83 17918269866224246711", "13103583 49 11530753752578305127", "13402501 40 18411133640913117848", "13885169 86 17896611754768456060", "13955234 65 18044377132406910507", "14123256 34 9151170991057250833", "1420 369 9223235147873467020", "14251751 18 10519985958969348537", "14251764 30 8213882396129587040", "14341114 328 16515413975134039343", "14848160 23 7781509305266162719", "14848178 5 9007052466050041509", "15183329 4 16702308927158137830", "15188451 53 12324248278289523481", "15210252 30 18413108377093092416", "15961568 22 18334296444481379093", "17492 89 9870304351412991869", "17834072 32 18337952397852495984", "17857418 61 10015587207166452557", "17959699 21 18343019982203706777", "18222031 100 10807933760670080150", "18608769 82 18270962474783043347", "193927 3 10087643731767949926", "19784866 240 9799690415772893227", "20374829 77 10159700192224668511", "20403669 9 8935002581309715249", "21315763 87 12396300382753215900", "21637258 2 11743847932673645510", "22393880 68 16630232710289948334", "23402655 69 17775282759424021798", "23559900 14 17702940314544593926", "245318 6 17532674513791228853", "25122255 55 8862942797012663153", "270888 7 18409728465026141061", "2838139 119 18342167895363285036", "2916195 48 18411698815753998355", "3009799 131 16917348152329914530", "3014063 24 11097861817424869705", "312425 54 11891597014710203565", "316301 35 9151169840243321180", "3472631 163 18342736312857488853", "34797466 226 18059297557393833807", "38570 142 16661798590286763046", "44062 13 10951759777794258445", "465052 167 11386364838258442674", "5104073 3 18041283145762326723", "5207 123 10159693590997071619", "59682541 35 18261405455822246129", "59682541 52 16773526468932889060", "59755656 520 18040149634720319730", "633830 44 18340198584286798847", "636775 8 11531577296681126760", "76465 3 9655574115089511127", "7808743 9 18409726300504912203", "7970288 3 9727363415426874724", "960060 61 13398620663027437243" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40347, 10, -2 }, { 1561, 10, -2 }, { 242, 10, -2 }, { 114, 10, -2 }, { 422, 10, -2 }, { 31, 10, -2 }, { 3, 10, -2 }, { 1167, 10, -2 }, { 1, 10, -1 }, { -18, 10, -2 }, { 9, 10, -2 }, { -75, 10, -2 }, { 1, 10, -2 }, { 2, 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 { 839663, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2294, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 180, 79, 140, 54, 9, 181, 59, 71, 191, 154, 152, 104, 7, 97, 95, 43, 183, 67, 179, 127, 57, 209, 11, 111, 169, 184, 82, 182, 47, 46, 8, 124, 85, 6, 125, 90, 23, 208, 207, 42, 123, 185, 27, 94, 81, 84, 193, 12, 101, 118, 194, 76, 112, 206, 134, 61, 164, 32, 36, 38, 110, 143, 132, 126, 41, 178, 103, 199, 109, 166, 165, 128, 55, 64, 177, 10, 117, 119, 122, 151, 204, 133, 155, 139, 170, 65, 167, 44, 66, 98, 147, 189, 163, 26, 144, 13, 121, 63, 131, 108, 40, 45, 148, 202, 58, 130, 171, 56, 161, 175, 156, 158, 28, 88, 162, 173, 21, 5, 200, 51, 142, 196, 92, 102, 52, 17, 49, 24, 186, 176, 69, 141, 74, 150, 100, 93, 106, 37, 33, 116, 198, 60, 190, 35, 135, 136, 91, 68, 149, 159, 50, 172, 87, 80, 113, 203, 39, 195, 96, 114, 145, 18, 30, 160, 187, 201, 19, 115, 174, 146, 29, 16, 25, 157, 120, 31, 72, 105, 205, 14, 78, 34, 70, 197, 77, 107, 86, 75, 15, 2, 138, 168, 53, 188, 153, 137, 22, 89, 192, 129, 4, 73, 83, 48, 3, 99, 62, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 1.45", "10 -0.01", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.2", "16 0.57", "17 0.17", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.16", "21 -0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.37", "3 -0.65", "31 0.15", "32 0.42", "33 0.42", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.73", "6 -0.98", "7 -0.62", "8 -0.14", "9 0.44" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 7 17 18 19 20 21 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 21, 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 5 } } }