PC-Compounds ::= { { id { id cid 5273569 }, 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 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 10, 12, 12, 13, 13, 15, 15, 15 }, aid2 { 7, 14, 10, 15, 9, 19, 11, 20, 14, 7, 8, 12, 9, 10, 16, 11, 11, 13, 17, 14, 18, 21, 22, 23 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, double, 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 }, conformers { { x { { -19891, 10, -4 }, { 3216, 10, -3 }, { 1093, 10, -4 }, { 2713, 10, -3 }, { -42359, 10, -4 }, { -4358, 10, -4 }, { -673, 10, -3 }, { 8817, 10, -4 }, { 3674, 10, -4 }, { 19357, 10, -4 }, { 16787, 10, -4 }, { -15682, 10, -4 }, { -28115, 10, -4 }, { -30884, 10, -4 }, { 39001, 10, -4 }, { 10958, 10, -4 }, { -13876, 10, -4 }, { -36619, 10, -4 }, { -8539, 10, -4 }, { 35432, 10, -4 }, { 49188, 10, -4 }, { 39504, 10, -4 }, { 34026, 10, -4 } }, y { { 8916, 10, -4 }, { -9581, 10, -4 }, { 26573, 10, -4 }, { 17553, 10, -4 }, { 4606, 10, -4 }, { -9704, 10, -4 }, { 3978, 10, -4 }, { -14207, 10, -4 }, { 13246, 10, -4 }, { -5023, 10, -4 }, { 8668, 10, -4 }, { -18807, 10, -4 }, { -14052, 10, -4 }, { 392, 10, -4 }, { -12558, 10, -4 }, { -2484, 10, -3 }, { -2947, 10, -3 }, { -20784, 10, -4 }, { 27788, 10, -4 }, { 12646, 10, -4 }, { -15662, 10, -4 }, { -373, 10, -3 }, { -20766, 10, -4 } }, z { { -91, 10, -3 }, { 3396, 10, -4 }, { -789, 10, -4 }, { 1362, 10, -4 }, { -1979, 10, -4 }, { 1209, 10, -4 }, { 191, 10, -4 }, { 2289, 10, -4 }, { 22, 10, -3 }, { 2333, 10, -4 }, { 1299, 10, -4 }, { 111, 10, -3 }, { 58, 10, -4 }, { -1032, 10, -4 }, { -8756, 10, -4 }, { 3107, 10, -4 }, { 19, 10, -2 }, { -23, 10, -4 }, { -1445, 10, -4 }, { 2623, 10, -4 }, { -6279, 10, -4 }, { -15208, 10, -4 }, { -14019, 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 "005077E100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 553747, 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 { 30478, 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 { "10130415 120 18335414660242855242", "10465860 71 18268449996007744310", "10608611 8 18337386153553657121", "10967382 1 18410008831906258755", "11132069 177 18411410722106012714", "11206711 2 18191305983585392012", "11471102 20 18410004460072611189", "11680986 33 18339080522219880929", "12032990 46 18410862057224653035", "12932764 1 17458612419956080683", "13140716 1 18409725183813376738", "13221675 6 18408886200453970499", "13296908 3 18336828692383960291", "13380535 21 18264215887870619025", "13571099 22 18343020021027217357", "14115302 16 18113913636486573942", "14325111 11 18337951293987709785", "14648413 74 18192149519367694249", "14911166 2 18409730621094319143", "14993402 34 18410572851596784567", "15196674 1 18410291445455497691", "15219456 202 18339361971426937042", "15442244 35 18411982464021077625", "15536298 74 18342737455250165376", "16945 1 18337384916476410450", "17990270 104 18265612271969902138", "18186145 218 18186513319652837799", "193761 8 17977384163513527786", "19591789 44 16972816013446855873", "20201158 50 18412825750674418111", "20588541 1 18339927004439711255", "20645477 70 18341890813985371463", "20871999 31 18196109763267926078", "21267235 1 18411145731509579283", "21501502 16 18265892634655643015", "221490 88 18191873529201636883", "2334 1 18265894833673578418", "23402539 116 18271795775082980639", "23402655 69 18341036485572421805", "23463225 33 18408882940715983754", "23552423 10 18189051069709459195", "23559900 14 18412263918372388182", "25 1 18044922494932529693", "2748010 2 18338231673631780322", "3071541 12 18265900339858938860", "5104073 3 18410574028581296435", "528886 8 18410848858874438235", "53812653 166 18198054983425235744", "63268167 104 18339365274378055289", "7364860 26 18198624526353766792", "81228 2 18195257624201951408", "8809292 202 18333454252659784723", "9709674 26 18193556890030470811" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27935, 10, -2 }, { 586, 10, -2 }, { 216, 10, -2 }, { 66, 10, -2 }, { 5, 10, -1 }, { 73, 10, -2 }, { 4, 10, -2 }, { -129, 10, -2 }, { 87, 10, -2 }, { -45, 10, -2 }, { 2, 10, -2 }, { -22, 10, -2 }, { -1, 10, -1 }, { 32, 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 { 609149, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1523, 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 { 2, 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 -0.23", "10 0.08", "11 0.08", "12 -0.18", "13 -0.14", "14 0.71", "15 0.28", "16 0.15", "17 0.15", "18 0.15", "19 0.45", "2 -0.36", "20 0.45", "3 -0.53", "4 -0.53", "5 -0.57", "6 0.03", "7 0.08", "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 { 1, 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 { "6", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 1 6 7 12 13 14 rings", "6 6 7 8 9 10 11 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 10 } } }