PC-Compounds ::= { { id { id cid 52283328 }, 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 { o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 21, 22, 22, 23, 23, 23, 24 }, aid2 { 13, 21, 24, 20, 9, 10, 26, 8, 13, 27, 9, 11, 14, 20, 37, 9, 12, 25, 11, 15, 16, 28, 29, 30, 14, 31, 32, 17, 33, 18, 34, 18, 35, 36, 20, 21, 22, 23, 24, 38, 39, 40, 41, 42 }, order { double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 9, below 25, parity counterclockwise, 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 }, conformers { { x { { -11823, 10, -4 }, { -70969, 10, -4 }, { -30423, 10, -4 }, { 3494, 10, -3 }, { 6765, 10, -4 }, { 37681, 10, -4 }, { -28768, 10, -4 }, { 16907, 10, -4 }, { 29815, 10, -4 }, { 46909, 10, -4 }, { 48396, 10, -4 }, { 17937, 10, -4 }, { -6746, 10, -4 }, { -148, 10, -2 }, { 56276, 10, -4 }, { 59846, 10, -4 }, { 67613, 10, -4 }, { 69387, 10, -4 }, { -4998, 10, -3 }, { -35575, 10, -4 }, { -58472, 10, -4 }, { -57758, 10, -4 }, { -56707, 10, -4 }, { -70449, 10, -4 }, { 13013, 10, -4 }, { 30701, 10, -4 }, { 9867, 10, -4 }, { 8285, 10, -4 }, { 25219, 10, -4 }, { 21164, 10, -4 }, { -11837, 10, -4 }, { -1303, 10, -3 }, { 54877, 10, -4 }, { 61316, 10, -4 }, { 75184, 10, -4 }, { 78303, 10, -4 }, { -33665, 10, -4 }, { -54704, 10, -4 }, { -53347, 10, -4 }, { -66072, 10, -4 }, { -49289, 10, -4 }, { -79727, 10, -4 } }, y { { 11994, 10, -4 }, { -7262, 10, -4 }, { -14951, 10, -4 }, { -3529, 10, -4 }, { 10816, 10, -4 }, { 9703, 10, -4 }, { 7601, 10, -4 }, { 12928, 10, -4 }, { 6633, 10, -4 }, { -7265, 10, -4 }, { 1139, 10, -4 }, { 2802, 10, -3 }, { 10547, 10, -4 }, { 7627, 10, -4 }, { -16979, 10, -4 }, { -8, 10, -3 }, { -18052, 10, -4 }, { -9764, 10, -4 }, { -2175, 10, -4 }, { -3866, 10, -4 }, { -12174, 10, -4 }, { 964, 10, -3 }, { -26566, 10, -4 }, { 6017, 10, -4 }, { 8262, 10, -4 }, { -7597, 10, -4 }, { 9779, 10, -4 }, { 32113, 10, -4 }, { 29892, 10, -4 }, { 33582, 10, -4 }, { -2082, 10, -4 }, { 1546, 10, -3 }, { -234, 10, -2 }, { 6312, 10, -4 }, { -25484, 10, -4 }, { -10837, 10, -4 }, { 16469, 10, -4 }, { 19622, 10, -4 }, { -31668, 10, -4 }, { -31255, 10, -4 }, { -28243, 10, -4 }, { 11418, 10, -4 } }, z { { -10967, 10, -4 }, { -4046, 10, -4 }, { 4207, 10, -4 }, { -11601, 10, -4 }, { 2905, 10, -4 }, { 6046, 10, -4 }, { 9407, 10, -4 }, { -7375, 10, -4 }, { -4025, 10, -4 }, { -6049, 10, -4 }, { 495, 10, -3 }, { -10393, 10, -4 }, { 125, 10, -4 }, { 12606, 10, -4 }, { -9596, 10, -4 }, { 13001, 10, -4 }, { -1474, 10, -4 }, { 9629, 10, -4 }, { 2186, 10, -4 }, { 5399, 10, -4 }, { -195, 10, -3 }, { 2664, 10, -4 }, { -4434, 10, -4 }, { -1216, 10, -4 }, { -16529, 10, -4 }, { -19834, 10, -4 }, { 12529, 10, -4 }, { -13557, 10, -4 }, { -18358, 10, -4 }, { -1515, 10, -4 }, { 16705, 10, -4 }, { 20038, 10, -4 }, { -18218, 10, -4 }, { 21647, 10, -4 }, { -3855, 10, -4 }, { 15753, 10, -4 }, { 9969, 10, -4 }, { 5449, 10, -4 }, { 4646, 10, -4 }, { -7622, 10, -4 }, { -12304, 10, -4 }, { -2416, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031DC7C000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 319496, 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 { 50854, 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 15769770269490581792", "10613725 11 17022621970397881505", "106641 1 14979949289848383427", "10670039 82 14779536868995159047", "11719270 70 17988646285234448222", "11724838 91 13686289188584627840", "12516196 113 17847062185609946944", "12596602 18 17346320358616484634", "12643181 29 17458346359743772130", "12730499 353 8862944987630879640", "12895836 83 12179851627425838537", "13177829 20 16200144409132215410", "13533116 47 18343303703707289472", "1361 4 17974856382677965267", "13668630 136 18334295374981449619", "13685833 64 18411136918442104352", "13885169 127 18341048515291047009", "14211702 104 18271253819251955631", "14251752 14 16660640735147977909", "14294032 229 16517362172690597917", "14848160 23 18131633391617668145", "14849402 71 11095584723979605498", "15119646 104 17676763172112228482", "15183329 4 15430035439608910340", "15188451 53 18273214183848144080", "15419008 91 18268689697590007393", "1768 124 18060136527183432142", "17857418 61 18410014333738201041", "18222031 100 18334021579738644980", "19377110 9 13686301248957958725", "19784866 240 18409454682451850085", "20028762 73 18341896290459505630", "2026 5 18410854370025263455", "20281389 69 9871752381844720986", "21623969 137 17346600755292425862", "221357 26 13262396657494176694", "22224240 67 13398625048057353021", "23198884 109 14273740642318868925", "23522609 53 17971504881693804916", "23559900 14 18270675489326362473", "29717793 49 18040721368081736524", "3004659 81 18040720272849147844", "3014063 24 18412824677180371118", "3103668 31 17823127927036397469", "3383291 50 18410578431155831539", "4098825 35 11530475627924213040", "444769 64 18261682493707401705", "5085150 59 18201999936952262863", "559249 180 18411136953150184243", "5718773 13 18336263432492780634", "5758199 1 11024107659585903469", "59682541 52 13334733484925848376", "59755656 215 17968095283366499274", "6138700 20 18408042897064268731", "6438161 24 18342736343270561975", "9689198 14 10809343321649483779" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45638, 10, -2 }, { 223, 10, -1 }, { 214, 10, -2 }, { 11, 10, -1 }, { 696, 10, -2 }, { 18, 10, -2 }, { 5, 10, -2 }, { 1208, 10, -2 }, { 125, 10, -2 }, { 24, 10, -2 }, { -65, 10, -2 }, { -102, 10, -2 }, { -14, 10, -2 }, { -35, 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 { 984684, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2527, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 41, 51, 32, 38, 91, 77, 34, 15, 69, 66, 63, 35, 57, 19, 65, 46, 83, 90, 64, 43, 7, 4, 87, 60, 85, 73, 14, 61, 97, 59, 55, 86, 74, 82, 88, 70, 10, 3, 80, 23, 47, 52, 45, 18, 75, 71, 21, 24, 62, 6, 89, 84, 31, 25, 12, 67, 94, 48, 22, 17, 5, 27, 95, 56, 39, 40, 33, 92, 26, 9, 79, 28, 93, 37, 68, 53, 13, 98, 8, 54, 44, 49, 16, 96, 81, 72, 58, 11, 78, 30, 42, 50, 20, 29, 2, 76 } } } } }, 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 -0.57", "10 -0.15", "11 0.23", "13 0.57", "14 0.36", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.09", "2 -0.28", "20 0.72", "21 -0.04", "22 -0.15", "23 0.18", "24 -0.01", "26 0.27", "27 0.37", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "4 0.03", "42 0.15", "5 -0.73", "6 -0.57", "7 -0.73", "8 0.48", "9 0.01" } }, { 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 { 7, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 7 donor", "3 4 6 9 cation", "5 2 19 21 22 24 rings", "5 4 6 9 10 11 rings", "6 10 11 15 16 17 18 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }