PC-Compounds ::= { { id { id cid 637542 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11 }, aid2 { 9, 19, 12, 20, 12, 5, 6, 10, 7, 13, 8, 14, 9, 15, 9, 16, 11, 17, 12, 18 }, order { single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { planar { left 10, ltop 4, lbottom 17, right 11, rtop 18, rbottom 12, parity opposite, 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 }, conformers { { x { { 44366, 10, -4 }, { -42176, 10, -4 }, { -39236, 10, -4 }, { 343, 10, -3 }, { 8431, 10, -4 }, { 12186, 10, -4 }, { 22189, 10, -4 }, { 25944, 10, -4 }, { 30945, 10, -4 }, { -10915, 10, -4 }, { -2044, 10, -3 }, { -34721, 10, -4 }, { 2012, 10, -4 }, { 8474, 10, -4 }, { 25967, 10, -4 }, { 32716, 10, -4 }, { -13902, 10, -4 }, { -18139, 10, -4 }, { 46043, 10, -4 }, { -51792, 10, -4 } }, y { { 3797, 10, -4 }, { 11412, 10, -4 }, { -10626, 10, -4 }, { -2893, 10, -4 }, { 10061, 10, -4 }, { -136, 10, -2 }, { 12308, 10, -4 }, { -11352, 10, -4 }, { 1602, 10, -4 }, { -5239, 10, -4 }, { 411, 10, -3 }, { 42, 10, -3 }, { 18672, 10, -4 }, { -23766, 10, -4 }, { 22441, 10, -4 }, { -19731, 10, -4 }, { -15472, 10, -4 }, { 14413, 10, -4 }, { 13318, 10, -4 }, { 9496, 10, -4 } }, z { { -759, 10, -4 }, { -2835, 10, -4 }, { 228, 10, -3 }, { 7, 10, -2 }, { 2016, 10, -4 }, { -1104, 10, -4 }, { 1525, 10, -4 }, { -1593, 10, -4 }, { -279, 10, -4 }, { 1204, 10, -4 }, { -928, 10, -4 }, { -227, 10, -4 }, { 3634, 10, -4 }, { -2162, 10, -4 }, { 2604, 10, -4 }, { -3004, 10, -4 }, { 3384, 10, -4 }, { -3394, 10, -4 }, { 314, 10, -4 }, { -2489, 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 "0009BA6600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 298559, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25427, 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 { "10219947 1 18060139816832396606", "10608611 8 18409163333561610193", "11062470 55 18410856551060404490", "11401426 45 18273490183084339632", "11471102 20 18412540985842026796", "12032990 46 18412550898573934758", "12932764 1 17203598290216365625", "13380535 76 18410294735152987866", "13922767 16 18342734135224842328", "14144814 61 18271810094630286075", "14325111 11 18410573994100101371", "14415576 193 18408608079973299268", "14911166 2 18342466954368550876", "14993402 34 17346878948819131084", "15442244 35 17981328884853215121", "18186145 218 18338240371024944259", "190213 19 17704073988536472419", "200 152 18060132146532326919", "20201158 50 18409732850166443451", "20279233 1 18186526501192318875", "20606313 2 18412262826738421564", "20645477 70 18270960124966525143", "21119208 17 17775847908421537925", "23402539 116 17748818626965999820", "23402655 69 18343016662468527509", "4990 188 18059585689110956326", "528886 8 18341326764736353122" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22935, 10, -2 }, { 765, 10, -2 }, { 132, 10, -2 }, { 61, 10, -2 }, { 422, 10, -2 }, { 7, 10, -2 }, { 0, 10, 0 }, { -81, 10, -2 }, { -34, 10, -2 }, { -22, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 26, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 478674, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1303, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.53", "10 -0.18", "11 -0.14", "12 0.71", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.45", "2 -0.65", "20 0.5", "3 -0.57", "4 0.03", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "5", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "3 2 3 12 anion", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 12, 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 2 } } }