PC-Compounds ::= { { id { id cid 69592102 }, 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 }, element { f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16 }, aid2 { 13, 6, 16, 17, 5, 8, 9, 7, 18, 7, 12, 19, 10, 20, 11, 21, 13, 23, 13, 24, 14, 22, 15, 25, 16, 26, 17 }, order { single, double, single, triple, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 5, ltop 4, lbottom 18, right 7, rtop 6, rbottom 19, parity any, 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 }, conformers { { x { { -61574, 10, -4 }, { 22706, 10, -4 }, { 46611, 10, -4 }, { -20286, 10, -4 }, { -5743, 10, -4 }, { 16936, 10, -4 }, { 2202, 10, -4 }, { -27138, 10, -4 }, { -27384, 10, -4 }, { -41085, 10, -4 }, { -41332, 10, -4 }, { 24006, 10, -4 }, { -48181, 10, -4 }, { 37894, 10, -4 }, { 44196, 10, -4 }, { 36222, 10, -4 }, { 41949, 10, -4 }, { -1241, 10, -4 }, { -2115, 10, -4 }, { -22064, 10, -4 }, { -22222, 10, -4 }, { 19058, 10, -4 }, { -4643, 10, -3 }, { -46863, 10, -4 }, { 43795, 10, -4 }, { 5503, 10, -3 } }, y { { 1423, 10, -4 }, { 3517, 10, -4 }, { 27404, 10, -4 }, { 1899, 10, -4 }, { 2081, 10, -4 }, { -8674, 10, -4 }, { -8868, 10, -4 }, { -9748, 10, -4 }, { 13385, 10, -4 }, { -9909, 10, -4 }, { 13225, 10, -4 }, { -20545, 10, -4 }, { 1578, 10, -4 }, { -1986, 10, -3 }, { -7501, 10, -4 }, { 3786, 10, -4 }, { 16807, 10, -4 }, { 11976, 10, -4 }, { -18811, 10, -4 }, { -18864, 10, -4 }, { 22555, 10, -4 }, { -30175, 10, -4 }, { -18957, 10, -4 }, { 22164, 10, -4 }, { -28941, 10, -4 }, { -6876, 10, -4 } }, z { { 47, 10, -4 }, { 384, 10, -4 }, { 2067, 10, -4 }, { 155, 10, -4 }, { 195, 10, -4 }, { -543, 10, -4 }, { -408, 10, -4 }, { 3619, 10, -4 }, { -3345, 10, -4 }, { 3579, 10, -4 }, { -3386, 10, -4 }, { -1578, 10, -4 }, { 76, 10, -4 }, { -1663, 10, -4 }, { -726, 10, -4 }, { 268, 10, -4 }, { 126, 10, -3 }, { 625, 10, -4 }, { -1143, 10, -4 }, { 6633, 10, -4 }, { -6085, 10, -4 }, { -2307, 10, -4 }, { 6322, 10, -4 }, { -6113, 10, -4 }, { -2459, 10, -4 }, { -786, 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 "0425E42600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 405394, 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 { 20298, 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 { "10014705 185 18260263032590815189", "10608611 8 18408321064678388292", "10912923 1 17846500318547368771", "11287383 113 18409449189304567267", "11405975 8 18336265630697917203", "11615757 297 17846782896771492427", "12107183 9 17547857352199886139", "12403259 415 18114460072343411717", "12616971 3 18060129925385635663", "12730499 353 18409739482113017178", "12769317 202 18200867500305500008", "13081056 2 18408322168158052748", "13167823 11 18413105035413058167", "13533116 47 17240756229758501299", "13955234 65 18411699859932607938", "14251732 16 18338519746290330459", "14341114 176 18409455786464004577", "14528608 73 18341895224863679588", "15196674 1 18410012147605115489", "15342168 16 18189899893229629660", "15375358 24 18334296474266308595", "15961568 22 17676491691772861988", "16079462 125 17895181204509898549", "17834072 33 18342736317068170191", "17844677 252 18340494365524953625", "18186145 218 17822007571277269654", "19433438 28 18040436564267838601", "200 152 18060134302474248587", "20645477 56 18187366515185587519", "20645477 70 18271808969423233862", "21065198 57 18337391534926217375", "21267235 1 18339651044243258662", "21452121 103 18410284822990447976", "21652331 79 18410855473092581309", "23402539 116 18409724029194959919", "23402655 69 18343865506967414766", "23557571 272 17386005022822487557", "23559900 14 18266736879234416178", "239999 70 18271530806151307462", "245318 6 16955082458892334836", "312423 11 17631748062264145706", "34797466 226 17988934387377065605", "3545911 37 18335423464936244452", "4214541 1 18337391526663129037", "449060 50 18409448098287857077", "474 4 17895481422549808820", "5104073 3 18334298639093012465", "5281201 14 18340492153706181462", "5374978 207 18334010575351645466", "542803 24 17561085791568707835", "633830 44 18410005511875764911", "77779 3 18410857637877190339", "90127 26 18261682480194784537", "9709674 26 18338242569969812607", "9971528 1 17822013099084556100", "9999458 23 18408323281472733822" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33262, 10, -2 }, { 1265, 10, -2 }, { 212, 10, -2 }, { 64, 10, -2 }, { 654, 10, -2 }, { 64, 10, -2 }, { 0, 10, 0 }, { 286, 10, -2 }, { -16, 10, -2 }, { -306, 10, -2 }, { -1, 10, -2 }, { 6, 10, -2 }, { -1, 10, -2 }, { 69, 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 { 716816, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1821, 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, 3, 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 { "26", "1 -0.19", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.19", "14 -0.15", "15 -0.15", "16 0.38", "17 0.48", "18 0.15", "19 0.15", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.56", "4 0.03", "5 -0.18", "6 0.34", "7 -0.18", "8 -0.15", "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 { "4", "1 2 acceptor", "1 3 acceptor", "6 2 6 12 14 15 16 rings", "6 4 8 9 10 11 13 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }