PC-Compounds ::= { { id { id cid 5487538 }, 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 }, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 21, 21, 22, 22, 23, 25, 25, 25 }, aid2 { 20, 24, 17, 24, 25, 8, 9, 13, 12, 17, 7, 20, 39, 24, 10, 26, 27, 11, 28, 29, 12, 30, 31, 12, 14, 15, 32, 33, 16, 34, 18, 19, 17, 20, 21, 35, 22, 36, 23, 37, 23, 38, 40, 41, 42, 43 }, order { single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 14, lbottom 17, right 20, rtop 1, rbottom 6, parity same, type planar } }, 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 }, conformers { { x { { -3056, 10, -3 }, { -33845, 10, -4 }, { -46768, 10, -4 }, { 27422, 10, -4 }, { -11108, 10, -4 }, { -4443, 10, -3 }, { -52416, 10, -4 }, { 25393, 10, -4 }, { 16964, 10, -4 }, { 12612, 10, -4 }, { 3076, 10, -4 }, { 542, 10, -4 }, { 40671, 10, -4 }, { -7641, 10, -4 }, { 43763, 10, -4 }, { -20794, 10, -4 }, { -22651, 10, -4 }, { 498, 10, -2 }, { 40531, 10, -4 }, { -31564, 10, -4 }, { 52664, 10, -4 }, { 43395, 10, -4 }, { 49461, 10, -4 }, { -43873, 10, -4 }, { -60645, 10, -4 }, { 24944, 10, -4 }, { 33746, 10, -4 }, { 17768, 10, -4 }, { 17979, 10, -4 }, { 10308, 10, -4 }, { 14062, 10, -4 }, { 48343, 10, -4 }, { 41989, 10, -4 }, { -6469, 10, -4 }, { 52317, 10, -4 }, { 35914, 10, -4 }, { 57383, 10, -4 }, { 40925, 10, -4 }, { -47561, 10, -4 }, { 51695, 10, -4 }, { -66733, 10, -4 }, { -63753, 10, -4 }, { -62201, 10, -4 } }, y { { -14537, 10, -4 }, { 26756, 10, -4 }, { -305, 10, -2 }, { 13811, 10, -4 }, { 2929, 10, -3 }, { 2515, 10, -4 }, { -8166, 10, -4 }, { 27961, 10, -4 }, { 5659, 10, -4 }, { 33115, 10, -4 }, { 10057, 10, -4 }, { 24148, 10, -4 }, { 936, 10, -3 }, { 2063, 10, -4 }, { -4983, 10, -4 }, { 7116, 10, -4 }, { 21823, 10, -4 }, { -802, 10, -3 }, { -14981, 10, -4 }, { -853, 10, -4 }, { -21312, 10, -4 }, { -28273, 10, -4 }, { -31438, 10, -4 }, { -1744, 10, -3 }, { -33172, 10, -4 }, { 29419, 10, -4 }, { 34016, 10, -4 }, { -474, 10, -3 }, { 5861, 10, -4 }, { 43107, 10, -4 }, { 34059, 10, -4 }, { 15652, 10, -4 }, { 10879, 10, -4 }, { -8426, 10, -4 }, { -216, 10, -4 }, { -12663, 10, -4 }, { -23778, 10, -4 }, { -36156, 10, -4 }, { 11889, 10, -4 }, { -41786, 10, -4 }, { -27867, 10, -4 }, { -30699, 10, -4 }, { -43903, 10, -4 } }, z { { -2059, 10, -4 }, { 3016, 10, -4 }, { -1879, 10, -4 }, { -493, 10, -4 }, { 2992, 10, -4 }, { 3036, 10, -4 }, { 2671, 10, -4 }, { -3826, 10, -4 }, { -6859, 10, -4 }, { 2702, 10, -4 }, { -3355, 10, -4 }, { 591, 10, -4 }, { -4828, 10, -4 }, { -3265, 10, -4 }, { -1472, 10, -4 }, { -225, 10, -4 }, { 1997, 10, -4 }, { 10654, 10, -4 }, { -10545, 10, -4 }, { 316, 10, -4 }, { 13766, 10, -4 }, { -743, 10, -3 }, { 4725, 10, -4 }, { -268, 10, -4 }, { 39, 10, -4 }, { -14702, 10, -4 }, { -98, 10, -4 }, { -3534, 10, -4 }, { -17794, 10, -4 }, { -1174, 10, -4 }, { 1354, 10, -3 }, { -106, 10, -4 }, { -15641, 10, -4 }, { -5826, 10, -4 }, { 17781, 10, -4 }, { -20101, 10, -4 }, { 23232, 10, -4 }, { -14481, 10, -4 }, { 5112, 10, -4 }, { 7147, 10, -4 }, { -7359, 10, -4 }, { 10246, 10, -4 }, { -1424, 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 "0053BBB200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 768776, 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 { 45752, 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 { "10050765 1 18410857672316914005", "11088757 655 18262783104794428418", "11443803 9 16700326401628279721", "117089 54 18339369565331121294", "11796584 16 18263637360482486160", "11963148 33 17906446989184222551", "1200032 147 12391507642450078338", "12107183 9 18270414819334744561", "12403259 226 18409444795448139077", "12422481 6 17987254252200708227", "13533116 47 18336548334240970011", "13911852 28 18411698824708176735", "13955234 65 17981888854247740985", "14251740 57 18273219686187021358", "14251751 18 18413101749820969338", "14347332 77 18408602574257547423", "14848178 5 18335975394304524502", "14866123 147 18340492145717848009", "15003188 105 18186795886216347882", "15042514 8 18267586810238833461", "15250474 111 18334859360032616594", "15320467 1 16969986454538606550", "15352361 1 18410575059257324006", "17492 89 18411702071634672894", "17857418 61 18409729555989856814", "1813 80 17605004607072960172", "19141452 34 18194405485368624400", "19319366 153 17834678579657653084", "1979834 28 17560809822513913038", "20028762 73 18342737446487242654", "20567600 70 18408881875954737954", "20843269 155 18408598137414458218", "21478907 32 18411139164783924653", "21585483 132 17483380204232765383", "21703447 108 18268985552333119600", "23559900 14 18411128143834851497", "25222932 49 18270402818931959878", "3004659 81 18187088334702189174", "3421961 26 18340485668353348872", "345986 75 17775015638523394729", "44062 13 18189052001743937845", "4461854 278 18059581351501105582", "50009960 94 18116408492884795410", "5104073 3 18273497870564701417", "56633871 153 18196381311831248115", "6823239 73 17916321441831826822", "7970288 3 18409725162223106010", "79837 15 17552929429356777616", "88748 71 18335708229879171712" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47696, 10, -2 }, { 1383, 10, -2 }, { 462, 10, -2 }, { 87, 10, -2 }, { 467, 10, -2 }, { 39, 10, -2 }, { 7, 10, -2 }, { 1632, 10, -2 }, { 169, 10, -2 }, { 99, 10, -2 }, { 24, 10, -2 }, { -106, 10, -2 }, { 29, 10, -2 }, { -86, 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 { 1046569, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2574, 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 { 1, 12, 15, 11, 4, 14, 13, 6, 5, 3, 10, 8, 9, 7, 2 } } } } }, 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 -0.23", "10 0.06", "11 -0.12", "12 0.37", "13 0.41", "14 -0.15", "15 -0.14", "16 0.01", "17 0.77", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.18", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.75", "25 0.28", "3 -0.43", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.4", "4 -0.81", "40 0.15", "5 -0.66", "6 -0.46", "7 -0.49", "8 0.27", "9 0.41" } }, { 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 { 42, 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 { "9", "1 2 acceptor", "1 4 cation", "1 5 acceptor", "1 5 donor", "1 6 donor", "5 1 6 7 20 24 rings", "6 15 18 19 21 22 23 rings", "6 4 8 9 10 11 12 rings", "6 5 11 12 14 16 17 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }