PC-Compounds ::= { { id { id cid 59986357 }, 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 }, element { s, o, o, o, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 2, 3, 4, 14, 6, 8, 13, 9, 12, 9, 10, 11, 10, 16, 18, 19, 17, 20, 21, 14, 22, 15, 23, 15, 24, 25, 26, 27, 28, 29, 30 }, order { single, double, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { 36386, 10, -4 }, { 38991, 10, -4 }, { 36016, 10, -4 }, { 44456, 10, -4 }, { -6024, 10, -4 }, { -3869, 10, -4 }, { -27901, 10, -4 }, { -19163, 10, -4 }, { -14916, 10, -4 }, { -3002, 10, -3 }, { -39515, 10, -4 }, { 9269, 10, -4 }, { 5021, 10, -4 }, { 20126, 10, -4 }, { 18007, 10, -4 }, { -22144, 10, -4 }, { -44719, 10, -4 }, { -13361, 10, -4 }, { -40175, 10, -4 }, { -47636, 10, -4 }, { -36703, 10, -4 }, { 10919, 10, -4 }, { 3852, 10, -4 }, { 26294, 10, -4 }, { -18471, 10, -4 }, { -1757, 10, -3 }, { -32904, 10, -4 }, { -36962, 10, -4 }, { -53217, 10, -4 }, { -4804, 10, -3 } }, y { { -6093, 10, -4 }, { -8788, 10, -4 }, { -18223, 10, -4 }, { 4769, 10, -4 }, { 10511, 10, -4 }, { -3417, 10, -4 }, { -6875, 10, -4 }, { 1547, 10, -3 }, { -11976, 10, -4 }, { 6821, 10, -4 }, { -16112, 10, -4 }, { -8376, 10, -4 }, { 19069, 10, -4 }, { 273, 10, -4 }, { 1397, 10, -3 }, { 30085, 10, -4 }, { -21108, 10, -4 }, { -22708, 10, -4 }, { 10713, 10, -4 }, { -11085, 10, -4 }, { -24697, 10, -4 }, { -19095, 10, -4 }, { 29826, 10, -4 }, { 20891, 10, -4 }, { 33909, 10, -4 }, { 35706, 10, -4 }, { 32129, 10, -4 }, { -26581, 10, -4 }, { -27842, 10, -4 }, { -12787, 10, -4 } }, z { { 326, 10, -4 }, { 14548, 10, -4 }, { -8004, 10, -4 }, { -5432, 10, -4 }, { -79, 10, -4 }, { -1364, 10, -4 }, { -2899, 10, -4 }, { -234, 10, -4 }, { -2765, 10, -4 }, { -1636, 10, -4 }, { -4385, 10, -4 }, { -1208, 10, -4 }, { 1324, 10, -4 }, { 193, 10, -4 }, { 1457, 10, -4 }, { 109, 10, -3 }, { 9069, 10, -4 }, { -3739, 10, -4 }, { -1728, 10, -4 }, { -9787, 10, -4 }, { -10613, 10, -4 }, { -211, 10, -3 }, { 2364, 10, -4 }, { 2661, 10, -4 }, { 10672, 10, -4 }, { -712, 10, -3 }, { 751, 10, -4 }, { 14531, 10, -4 }, { 7567, 10, -4 }, { 15368, 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 "039351B500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 410568, 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 { 35616, 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 { "10062212 137 18189608358969733746", "10616163 171 18340487747001612086", "10618630 7 18337670927228586621", "10967382 1 18051691337014767981", "11132069 177 18268705018048763312", "11543360 7 15936692665552435127", "11806522 49 18335420209535663388", "12032990 46 18337674225811118015", "12553582 1 18270113646788688078", "13140716 1 18412544310432115937", "13296908 3 18272088245534593606", "14178342 30 18192979444720317746", "14252887 29 18202005447410692314", "15042514 8 18338240341166083569", "15196674 1 18411700972038454132", "15885798 251 18338239366398288043", "16945 1 18339640032147487309", "17492 89 18409450258857529462", "17804303 29 18343302573909097361", "18186145 218 17676773067959243614", "19141452 34 17988926717098621111", "19422 9 18260266309392191162", "200 152 17989197175446781055", "20028762 73 17914617400367301543", "20281475 54 18335419020035509098", "20510252 161 18272369758754533968", "20645477 70 18266729363410809671", "20871998 184 18202844331621568061", "21029758 27 18336833103668515445", "21267235 1 18411145757484942582", "21296965 67 18412262873930275305", "21501502 16 18410015446224914628", "21501925 9 18340195375681854138", "221490 88 18409732906022136657", "23402539 116 18272080630752893271", "23463225 33 18410009914607308524", "23557571 272 18129671793980321892", "23559900 14 18055632807745051630", "2748010 2 18340191003748402069", "3091708 16 8918792498835966401", "312423 11 18262533566381945516", "465052 167 18268719483678477663", "474 4 17241619497369660556", "5104073 3 18341890754193121658", "54173680 148 18339925896512183177", "573450 72 18189041015538958458", "7364860 26 18198058295108959624", "8809292 202 18334577953822667179", "9709674 26 18128255580196660710" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33609, 10, -2 }, { 806, 10, -2 }, { 256, 10, -2 }, { 82, 10, -2 }, { 263, 10, -2 }, { 125, 10, -2 }, { 14, 10, -2 }, { -483, 10, -2 }, { 58, 10, -2 }, { -203, 10, -2 }, { 15, 10, -2 }, { 21, 10, -2 }, { -26, 10, -2 }, { 25, 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 { 714224, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1894, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 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 { "19", "1 1.46", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.15", "14 -0.01", "15 -0.15", "16 0.14", "18 0.15", "19 0.15", "2 -0.82", "22 0.15", "23 0.15", "24 0.15", "3 -0.82", "4 -0.82", "7 -0.14", "8 -0.14", "9 -0.15" } }, { 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 { 2, 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 { "7", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 5 6 12 13 14 15 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 17, 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 1 } } }