PC-Compounds ::= { { id { id cid 70304308 }, 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 { o, o, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 6, 25, 11, 5, 11, 16, 5, 6, 8, 10, 7, 11, 13, 9, 15, 12, 14, 12, 17, 18, 19, 20, 21, 22, 23, 24 }, order { single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, 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, 23, 24, 25 }, conformers { { x { { -7106, 10, -4 }, { -32391, 10, -4 }, { -9568, 10, -4 }, { 3783, 10, -4 }, { 2979, 10, -4 }, { -8835, 10, -4 }, { -20783, 10, -4 }, { 16542, 10, -4 }, { 28066, 10, -4 }, { 14485, 10, -4 }, { -21541, 10, -4 }, { 27042, 10, -4 }, { -34188, 10, -4 }, { 41514, 10, -4 }, { 17615, 10, -4 }, { -9799, 10, -4 }, { 13751, 10, -4 }, { 35932, 10, -4 }, { -39822, 10, -4 }, { -33623, 10, -4 }, { -39985, 10, -4 }, { 44589, 10, -4 }, { 41395, 10, -4 }, { 49068, 10, -4 }, { -1572, 10, -3 } }, y { { -255, 10, -2 }, { 15137, 10, -4 }, { 16134, 10, -4 }, { -4146, 10, -4 }, { 9853, 10, -4 }, { -11825, 10, -4 }, { -5638, 10, -4 }, { -9976, 10, -4 }, { -2046, 10, -4 }, { 17818, 10, -4 }, { 9338, 10, -4 }, { 11829, 10, -4 }, { -12479, 10, -4 }, { -8499, 10, -4 }, { -20803, 10, -4 }, { 26293, 10, -4 }, { 28661, 10, -4 }, { 18077, 10, -4 }, { -998, 10, -3 }, { -23366, 10, -4 }, { -9175, 10, -4 }, { -11221, 10, -4 }, { -17529, 10, -4 }, { -1801, 10, -4 }, { -29914, 10, -4 } }, z { { 457, 10, -4 }, { -38, 10, -3 }, { 166, 10, -4 }, { 148, 10, -4 }, { 259, 10, -4 }, { 202, 10, -4 }, { -53, 10, -4 }, { -195, 10, -4 }, { -174, 10, -4 }, { 301, 10, -4 }, { -134, 10, -4 }, { 117, 10, -4 }, { -253, 10, -4 }, { -459, 10, -4 }, { -394, 10, -4 }, { 189, 10, -4 }, { 424, 10, -4 }, { 157, 10, -4 }, { 8802, 10, -4 }, { -825, 10, -4 }, { -8944, 10, -4 }, { 9687, 10, -4 }, { -6658, 10, -4 }, { -4709, 10, -4 }, { 861, 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 "0430C23400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 363773, 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 { 25396, 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 18411978100308268848", "10967382 1 18410854334852037482", "11132069 177 18340200804573348296", "12032990 46 18410016567126703467", "13140716 1 18411421687342441257", "13380535 76 18340768139451157903", "14144814 61 18410011052594209482", "14325111 11 18410855477329461280", "14911166 2 18338794507436611564", "15196674 1 18410855473034240652", "15219456 202 18343297102442541768", "15442244 35 18410573985541789344", "15536298 74 18342738554951905056", "15775835 57 18187649046307554040", "16945 1 18194403522383343176", "17804303 29 18413392021138277316", "17844478 74 18115035220051166387", "18186145 218 18409163285968700109", "193761 8 18050287273387404585", "200 152 17988914596468218495", "20201158 50 18343302522543413870", "20510252 161 18272371996559290729", "20645476 183 17896059739790791870", "21267235 1 18410302423001886410", "21501502 16 18411140281021799508", "21501925 9 18338505435116181472", "2334 1 18410574024038479745", "23402539 116 18271233963211347350", "23402655 69 18196920090584979685", "23463225 33 18335983078064151474", "23552423 10 18189053273291322244", "23559900 14 18342457003293400630", "25 1 18046615716790322333", "2748010 2 18410291419480076141", "5104073 3 18410855473313913920", "528886 8 18338792312702892497", "53812653 166 18340765940448858536", "54173680 148 18264773348845903762", "6333449 129 18411416202589764293", "69090 78 18272083941750665535", "7364860 26 18198061576680141160", "8809292 202 18261960746762710514" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27139, 10, -2 }, { 571, 10, -2 }, { 21, 10, -1 }, { 6, 10, -1 }, { 122, 10, -2 }, { 13, 10, -2 }, { 0, 10, 0 }, { 7, 10, -1 }, { 1, 10, -1 }, { -55, 10, -2 }, { -2, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { 4, 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 { 588058, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1493, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, 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 { "19", "1 -0.53", "10 -0.15", "11 0.62", "12 -0.15", "13 0.14", "14 0.14", "15 0.15", "16 0.37", "17 0.15", "18 0.15", "2 -0.57", "25 0.45", "3 -0.55", "4 0.03", "5 0.12", "6 0.05", "7 -0.12", "8 -0.15", "9 -0.14" } }, { 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 { 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 { "5", "1 1 donor", "1 2 acceptor", "1 3 donor", "6 3 4 5 6 7 11 rings", "6 4 5 8 9 10 12 rings" } } }, count { heavy-atom 14, 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 15 } } }