PC-Compounds ::= { { id { id cid 7338 }, 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 }, element { o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 4, 12, 7, 24, 5, 6, 9, 5, 7, 13, 8, 14, 8, 15, 10, 16, 11, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 3, lbottom 16, right 10, rtop 11, rbottom 17, 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 }, conformers { { x { { -19654, 10, -4 }, { -31931, 10, -4 }, { 9489, 10, -4 }, { -12186, 10, -4 }, { 1732, 10, -4 }, { 3326, 10, -4 }, { -18347, 10, -4 }, { -10592, 10, -4 }, { 24001, 10, -4 }, { 31226, 10, -4 }, { 46161, 10, -4 }, { -23225, 10, -4 }, { 6161, 10, -4 }, { 9207, 10, -4 }, { -15263, 10, -4 }, { 29342, 10, -4 }, { 26393, 10, -4 }, { 49865, 10, -4 }, { 49589, 10, -4 }, { 50604, 10, -4 }, { -29203, 10, -4 }, { -14262, 10, -4 }, { -29214, 10, -4 }, { -34394, 10, -4 } }, y { { 15921, 10, -4 }, { -8556, 10, -4 }, { -5728, 10, -4 }, { 4741, 10, -4 }, { 5648, 10, -4 }, { -18011, 10, -4 }, { -7542, 10, -4 }, { -18918, 10, -4 }, { -4783, 10, -4 }, { 6534, 10, -4 }, { 7017, 10, -4 }, { 23678, 10, -4 }, { 15344, 10, -4 }, { -26983, 10, -4 }, { -28548, 10, -4 }, { -14151, 10, -4 }, { 16096, 10, -4 }, { 10864, 10, -4 }, { 13691, 10, -4 }, { -2846, 10, -4 }, { 17737, 10, -4 }, { 27473, 10, -4 }, { 32184, 10, -4 }, { -17789, 10, -4 } }, z { { 4851, 10, -4 }, { 76, 10, -4 }, { 575, 10, -4 }, { 2653, 10, -4 }, { 2811, 10, -4 }, { -1819, 10, -4 }, { 259, 10, -4 }, { -1976, 10, -4 }, { 74, 10, -3 }, { -876, 10, -4 }, { -723, 10, -4 }, { -6571, 10, -4 }, { 4915, 10, -4 }, { -3596, 10, -4 }, { -3856, 10, -4 }, { 22, 10, -2 }, { -2635, 10, -4 }, { -10274, 10, -4 }, { 7243, 10, -4 }, { 94, 10, -3 }, { -13554, 10, -4 }, { -1158, 10, -3 }, { -3201, 10, -4 }, { -1735, 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 "00001CAA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 391114, 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 { 20297, 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 18342737446992826016", "11206711 2 18342448257837912669", "13024252 1 11314296269983272995", "13380535 76 18266453201002344355", "14325111 11 18411702058807611258", "14614273 12 18409167679962752581", "14897335 6 18337947866403438436", "15775835 57 18335143051159587592", "16945 1 18340195392624651819", "18186145 218 18129672893961311244", "20510252 161 18343868818165628224", "20645477 56 18343305907399701224", "20871998 184 18129951207283384375", "21501502 16 18266734693027243875", "21524375 3 18265890268007155280", "23402539 116 18341604979527171655", "23552423 10 18265615377210632266", "23559900 14 18131352969873269926", "2748010 2 18268719302904339527", "305870 269 18187927210286713178", "53812653 8 18409725170817841106", "6333449 129 18413106151940784296" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23522, 10, -2 }, { 577, 10, -2 }, { 212, 10, -2 }, { 67, 10, -2 }, { 629, 10, -2 }, { 38, 10, -2 }, { -2, 10, -2 }, { 223, 10, -2 }, { -28, 10, -2 }, { -173, 10, -2 }, { -32, 10, -2 }, { -8, 10, -2 }, { 9, 10, -2 }, { 11, 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 { 482287, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1371, 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 { 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 { "18", "1 -0.36", "10 -0.29", "11 0.14", "12 0.28", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "2 -0.53", "24 0.45", "3 0.03", "4 0.08", "5 -0.15", "6 -0.15", "7 0.08", "8 -0.15", "9 -0.18" } }, { 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 { 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 1 acceptor", "1 11 hydrophobe", "1 2 donor", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 12, 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 3 } } }