PC-Compounds ::= { { id { id cid 19266 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 13, 13, 13 }, aid2 { 12, 22, 11, 12, 5, 11, 18, 7, 8, 9, 10, 12, 9, 14, 10, 15, 16, 17, 13, 19, 20, 21 }, order { single, single, double, double, single, single, single, double, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { -35764, 10, -4 }, { 32221, 10, -4 }, { -41173, 10, -4 }, { 23172, 10, -4 }, { 9387, 10, -4 }, { -18181, 10, -4 }, { 642, 10, -4 }, { 4347, 10, -4 }, { -13141, 10, -4 }, { -9437, 10, -4 }, { 33416, 10, -4 }, { -32552, 10, -4 }, { 47063, 10, -4 }, { 4431, 10, -4 }, { 10486, 10, -4 }, { -19786, 10, -4 }, { -12944, 10, -4 }, { 26049, 10, -4 }, { 48329, 10, -4 }, { 54796, 10, -4 }, { 48148, 10, -4 }, { -45475, 10, -4 } }, y { { -14918, 10, -4 }, { -14811, 10, -4 }, { 7159, 10, -4 }, { 6961, 10, -4 }, { 4818, 10, -4 }, { 542, 10, -4 }, { 15686, 10, -4 }, { -8189, 10, -4 }, { 13548, 10, -4 }, { -10327, 10, -4 }, { -2601, 10, -4 }, { -1689, 10, -4 }, { 3821, 10, -4 }, { 25876, 10, -4 }, { -17088, 10, -4 }, { 22149, 10, -4 }, { -20611, 10, -4 }, { 16726, 10, -4 }, { 9778, 10, -4 }, { -3905, 10, -4 }, { 10254, 10, -4 }, { -16315, 10, -4 } }, z { { -8, 10, -4 }, { -14, 10, -4 }, { -16, 10, -4 }, { -1, 10, -4 }, { 8, 10, -4 }, { 8, 10, -4 }, { 2, 10, -4 }, { 14, 10, -4 }, { 2, 10, -4 }, { 14, 10, -4 }, { 4, 10, -4 }, { -2, 10, -4 }, { -11, 10, -4 }, { -6, 10, -4 }, { 2, 10, -3 }, { -4, 10, -4 }, { 18, 10, -4 }, { -8, 10, -4 }, { -9094, 10, -4 }, { 284, 10, -4 }, { 8766, 10, -4 }, { -21, 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 "00004B4200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 384509, 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 { 30504, 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 { "11062470 55 17775567541767864096", "11132069 177 18411416202505322857", "11401426 45 18411132541606659709", "11543360 7 15575003921812243027", "11769659 78 18409444786709900586", "12032990 46 18410296929854493059", "12932764 1 17131536276857556628", "13214271 11 18343299275658836583", "13690532 89 18408602573703665858", "14144814 61 18411982438456878754", "14252887 29 17989218048734800702", "14325111 11 18410575084663189344", "18186145 218 16443062837171621629", "193761 8 17690280409060359265", "200 152 17989479728254502541", "20281407 28 18412265038446054104", "20510252 161 18200876171453820648", "20645477 70 18341611456485800350", "21267235 1 18338526321115250591", "22485316 2 18410853261189360750", "23402539 116 18342167873550721710", "23463225 33 18409731746523248734", "23559900 14 18412261723448680722", "5104073 3 18411699868137076794", "53655031 270 18409449146238739337", "7364860 26 18195809789582741064" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24494, 10, -2 }, { 761, 10, -2 }, { 146, 10, -2 }, { 59, 10, -2 }, { 295, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 91, 10, -2 }, { 1, 10, -2 }, { -3, 10, -1 }, { 0, 10, 0 }, { 2, 10, -2 }, { -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 { 510934, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1383, 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, 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 { "19", "1 -0.65", "10 -0.15", "11 0.57", "12 0.63", "13 0.06", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.37", "2 -0.57", "22 0.5", "3 -0.57", "4 -0.55", "5 0.12", "6 0.09", "7 -0.15", "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 { 3, 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 acceptor", "1 3 acceptor", "1 4 donor", "3 1 3 12 anion", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 13, 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 3 } } }