PC-Compound ::= { id { id cid 122570 }, 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, 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, 3, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 5, 12, 8, 13, 7, 20, 11, 6, 7, 9, 11, 8, 10, 10, 14, 15, 16, 17, 18, 19, 21, 22, 23 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { 12453, 10, -4 }, { -28328, 10, -4 }, { -14907, 10, -4 }, { 33991, 10, -4 }, { 5858, 10, -4 }, { 12914, 10, -4 }, { -7998, 10, -4 }, { -148, 10, -2 }, { 6111, 10, -4 }, { -7746, 10, -4 }, { 27382, 10, -4 }, { 11308, 10, -4 }, { -36237, 10, -4 }, { 11377, 10, -4 }, { -1298, 10, -3 }, { 32475, 10, -4 }, { 3495, 10, -4 }, { 9327, 10, -4 }, { 20812, 10, -4 }, { -24295, 10, -4 }, { -34145, 10, -4 }, { -34356, 10, -4 }, { -46776, 10, -4 } }, y { { 18299, 10, -4 }, { -516, 10, -3 }, { 18462, 10, -4 }, { -16059, 10, -4 }, { 6646, 10, -4 }, { -5337, 10, -4 }, { 6751, 10, -4 }, { -5126, 10, -4 }, { -17215, 10, -4 }, { -1711, 10, -3 }, { -5688, 10, -4 }, { 28688, 10, -4 }, { -7151, 10, -4 }, { -2668, 10, -3 }, { -26398, 10, -4 }, { 3858, 10, -4 }, { 3574, 10, -3 }, { 24799, 10, -4 }, { 34101, 10, -4 }, { 16707, 10, -4 }, { 569, 10, -4 }, { -1707, 10, -3 }, { -6504, 10, -4 } }, z { { 4232, 10, -4 }, { -4267, 10, -4 }, { 1069, 10, -4 }, { 1275, 10, -4 }, { 1613, 10, -4 }, { 519, 10, -4 }, { 21, 10, -4 }, { -2664, 10, -4 }, { -2166, 10, -4 }, { -3756, 10, -4 }, { 215, 10, -3 }, { -5459, 10, -4 }, { 7434, 10, -4 }, { -3066, 10, -4 }, { -5857, 10, -4 }, { 4264, 10, -4 }, { -249, 10, -3 }, { -1551, 10, -3 }, { -5723, 10, -4 }, { -771, 10, -4 }, { 14907, 10, -4 }, { 11663, 10, -4 }, { 4595, 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 "0001DECA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 542188, 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 { 25373, 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 { "10219947 1 18342738507243261959", "11206711 2 18337947887915127245", "12032990 46 18339929207958595542", "12423570 1 16116581812999360838", "13380535 21 17975985576212131367", "16945 1 18411694408980577999", "193761 8 17906450279123415678", "20511035 2 18057037128168242526", "20645477 70 18265042704152808007", "20671657 1 18196097869807254668", "20871998 184 18128811941675355590", "20871998 22 18199198303698364239", "21029758 27 18335710424892244646", "21040471 1 17836642298660293677", "21501502 16 18052537961047569135", "2334 1 17979913044658095839", "23402539 116 18199170828808441654", "23552423 10 18121776402913212422", "23559900 14 16400565253267064182", "241688 4 18338511915958217072", "2748010 2 18054226531565959095", "3071541 158 18334008393508519116", "3071541 250 18338248119177595020", "5084963 1 18131909368909801755", "528862 383 18191583253562240281", "7364860 26 18269836591676092608", "81228 2 17978791212211766216" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24406, 10, -2 }, { 434, 10, -2 }, { 254, 10, -2 }, { 71, 10, -2 }, { 166, 10, -2 }, { 157, 10, -2 }, { -1, 10, -2 }, { -168, 10, -2 }, { -74, 10, -2 }, { -143, 10, -2 }, { 31, 10, -2 }, { 14, 10, -2 }, { 1, 10, -2 }, { -17, 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 { 509117, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1392, 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 "2012.02.08" }, value ivec { 1, 3, 6, 2, 5, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "17", "1 -0.36", "10 -0.15", "11 0.42", "12 0.28", "13 0.28", "14 0.15", "15 0.15", "16 0.06", "2 -0.36", "20 0.45", "3 -0.53", "4 -0.57", "5 0.08", "6 0.09", "7 0.08", "8 0.08", "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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "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 } }