PC-Compounds ::= { { id { id cid 4551 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { br, o, o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 9, 10, 10, 11, 11, 13, 13, 14, 15 }, aid2 { 14, 9, 10, 6, 12, 12, 7, 8, 12, 8, 9, 11, 10, 13, 16, 17, 14, 18, 15, 19, 15, 20 }, order { single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -39981, 10, -4 }, { 2099, 10, -4 }, { 30673, 10, -4 }, { 12835, 10, -4 }, { 10475, 10, -4 }, { 31901, 10, -4 }, { -3178, 10, -4 }, { 19762, 10, -4 }, { -6898, 10, -4 }, { 15506, 10, -4 }, { -13113, 10, -4 }, { 17149, 10, -4 }, { -20397, 10, -4 }, { -26597, 10, -4 }, { -30236, 10, -4 }, { 22095, 10, -4 }, { 17114, 10, -4 }, { -10528, 10, -4 }, { -23306, 10, -4 }, { -40692, 10, -4 } }, y { { 19524, 10, -4 }, { -2383, 10, -3 }, { 11939, 10, -4 }, { 26143, 10, -4 }, { 2963, 10, -4 }, { -2232, 10, -4 }, { -7, 10, -4 }, { -6545, 10, -4 }, { -13519, 10, -4 }, { -20802, 10, -4 }, { 9824, 10, -4 }, { 14725, 10, -4 }, { -17105, 10, -4 }, { 6176, 10, -4 }, { -7254, 10, -4 }, { -26983, 10, -4 }, { -23828, 10, -4 }, { 20352, 10, -4 }, { -27556, 10, -4 }, { -10211, 10, -4 } }, z { { 979, 10, -4 }, { -1472, 10, -4 }, { -388, 10, -4 }, { -1087, 10, -4 }, { 11, 10, -3 }, { 441, 10, -4 }, { 128, 10, -4 }, { 65, 10, -3 }, { -54, 10, -3 }, { 2024, 10, -4 }, { 56, 10, -3 }, { -472, 10, -4 }, { -883, 10, -4 }, { 341, 10, -4 }, { -39, 10, -3 }, { -4168, 10, -4 }, { 12438, 10, -4 }, { 1121, 10, -4 }, { -1541, 10, -4 }, { -621, 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 "000011C700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 467164, 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 { 30585, 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 { "10608611 8 18410854386629288217", "10967382 1 18266740177774197377", "10980938 120 18337111142492125529", "11471102 20 18266173933839290557", "12491281 212 18335426802278853273", "13140716 1 18410006624314167992", "13380535 21 18337118886418367447", "13380535 76 18410571747948483947", "13897977 150 18409726236417857045", "14144814 61 18410009948618809353", "14325111 11 18410856576972762985", "14648413 74 18408888412609716619", "14897335 6 18340200796220673509", "15196674 1 18410856551060417482", "15442244 35 18195244421266729011", "15775835 57 18335426754971013333", "16945 1 18338234967798070707", "18186145 218 18202012031210253377", "20510252 161 18127134301732494889", "21501502 16 18410006620351736995", "22094290 62 18338797793381868441", "2334 1 18266460004093547077", "23402539 116 18272360958862234598", "23402655 69 18198329677376495413", "23463225 33 18335698304489416482", "23552423 10 18337106864641512055", "23559900 14 18272094890534679420", "25 1 18335983056452080621", "2748010 2 18338518641686974918", "335352 9 18266741272790287798", "5104073 3 18409728460741340906", "528886 8 18411412886753686114", "53812653 166 18341046337362410624", "63268167 104 18339083687674107603", "7364860 26 18270400469036566278", "7832392 63 18340485573710743181" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28707, 10, -2 }, { 551, 10, -2 }, { 261, 10, -2 }, { 6, 10, -1 }, { 279, 10, -2 }, { 6, 10, -2 }, { -1, 10, -2 }, { 232, 10, -2 }, { -15, 10, -2 }, { -25, 10, -2 }, { 6, 10, -2 }, { 1, 10, -1 }, { 0, 10, 0 }, { -17, 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 { 628007, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1604, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 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 { "18", "1 -0.11", "10 0.34", "11 -0.15", "12 0.78", "13 -0.15", "14 0.11", "15 -0.15", "18 0.15", "19 0.15", "2 -0.36", "20 0.15", "3 -0.09", "4 -0.57", "5 -0.24", "6 -0.51", "7 0.12", "8 0.45", "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 { 4, 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 { "6", "1 1 hydrophobe", "1 2 acceptor", "1 4 acceptor", "5 3 5 6 8 12 rings", "6 2 5 7 8 9 10 rings", "6 7 9 11 13 14 15 rings" } } }, count { heavy-atom 15, 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 } } }