PC-Compounds ::= { { id { id cid 7019 }, 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 }, element { n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15 }, aid2 { 6, 7, 5, 24, 25, 5, 6, 8, 5, 7, 9, 10, 11, 12, 16, 13, 17, 14, 18, 15, 19, 14, 20, 15, 21, 22, 23 }, order { double, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, 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, 21, 22, 23, 24, 25 }, conformers { { x { { 0, 10, 0 }, { 2, 10, -4 }, { -12147, 10, -4 }, { 12147, 10, -4 }, { 0, 10, 0 }, { -11672, 10, -4 }, { 11671, 10, -4 }, { -245, 10, -2 }, { 245, 10, -2 }, { -23732, 10, -4 }, { 23731, 10, -4 }, { -36415, 10, -4 }, { 36415, 10, -4 }, { -36026, 10, -4 }, { 36025, 10, -4 }, { -25408, 10, -4 }, { 25408, 10, -4 }, { -23692, 10, -4 }, { 23691, 10, -4 }, { -45946, 10, -4 }, { 45947, 10, -4 }, { -45266, 10, -4 }, { 45265, 10, -4 }, { 8578, 10, -4 }, { -8574, 10, -4 } }, y { { 15499, 10, -4 }, { -26417, 10, -4 }, { -527, 10, -3 }, { -5271, 10, -4 }, { -12202, 10, -4 }, { 8772, 10, -4 }, { 8772, 10, -4 }, { -1198, 10, -3 }, { -1198, 10, -3 }, { 15731, 10, -4 }, { 15732, 10, -4 }, { -4789, 10, -4 }, { -4788, 10, -4 }, { 9095, 10, -4 }, { 9096, 10, -4 }, { -22789, 10, -4 }, { -22789, 10, -4 }, { 26616, 10, -4 }, { 26618, 10, -4 }, { -9988, 10, -4 }, { -9988, 10, -4 }, { 14803, 10, -4 }, { 14805, 10, -4 }, { -31718, 10, -4 }, { -31718, 10, -4 } }, z { { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 3, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { -8, 10, -4 }, { -8, 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 "00001B6B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 645725, 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 { 30507, 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 18339068311754816107", "10608611 8 18410570690912009317", "10967382 1 18410575063204092678", "11132069 177 18411975858224200336", "11471102 20 18410851040622716613", "12032990 46 18410580582221308739", "13140716 1 18410855417189090769", "13221675 6 18410573989446444422", "13380535 76 18410573989446743235", "13897977 150 18410290281234549909", "14144814 61 18410011035256149672", "14325111 11 18410856563950827972", "14614273 12 18188484675593161037", "15196674 1 18410855460128207269", "15219456 202 18411983546194489621", "15309172 13 18411708689968227563", "15442244 35 18194964041606873154", "15536298 74 18343019986904888308", "15775835 57 18410859858174796324", "16945 1 18410855447243337863", "18186145 218 18341336608516623900", "193761 8 17689998933867448740", "200 152 18131340921999479021", "20510252 161 18272373083075305273", "20645476 183 17824280382287212766", "20645477 70 18340482262554975247", "21267235 1 18410865355733156066", "21501502 16 18410855464423161573", "2334 1 18410574019511312933", "23402539 116 18342728641750420942", "23402655 69 18269541768479148661", "23463225 33 18335701615766562408", "23559900 14 18272088293332887732", "2748010 2 18410013238526834805", "335352 9 18050567339619974429", "43471831 8 18335135354214560275", "474 4 16951978477700876332", "5104073 3 18410856563934783841", "528886 8 18411132528468433443", "53812653 166 18342453755343440408", "54173680 148 18120657099939473555", "69090 78 18343015622870124983", "7364860 26 18197216940689989278", "8809292 202 18260554445689429683", "9709674 26 18412268367146390014" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29873, 10, -2 }, { 621, 10, -2 }, { 203, 10, -2 }, { 61, 10, -2 }, { 0, 10, 0 }, { 49, 10, -2 }, { 0, 10, 0 }, { -94, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 679326, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1551, 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 { "23", "1 -0.62", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.9", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.4", "25 0.4", "5 0.1", "6 0.31", "7 0.31", "8 -0.15", "9 -0.15" } }, { 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 { 0, 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 1 acceptor", "1 2 cation", "1 2 donor", "6 1 3 4 5 6 7 rings", "6 3 6 8 10 12 14 rings", "6 4 7 9 11 13 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 2 } } }