PC-Compounds ::= { { id { id cid 10518 }, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, element { o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 17, 17, 17 }, aid2 { 15, 16, 18, 15, 18, 35, 16, 18, 36, 7, 10, 15, 16, 8, 13, 9, 19, 20, 11, 21, 22, 17, 23, 24, 12, 25, 26, 14, 27, 28, 14, 29, 30, 31, 32, 33, 34 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 3212, 10, -4 }, { 10765, 10, -4 }, { 35194, 10, -4 }, { 19058, 10, -4 }, { 22762, 10, -4 }, { 5022, 10, -4 }, { -9119, 10, -4 }, { -11259, 10, -4 }, { -2137, 10, -3 }, { 5845, 10, -4 }, { -35944, 10, -4 }, { -40017, 10, -4 }, { -18989, 10, -4 }, { -33389, 10, -4 }, { 8877, 10, -4 }, { 12972, 10, -4 }, { 20115, 10, -4 }, { 26265, 10, -4 }, { -14353, 10, -4 }, { -1929, 10, -4 }, { -2009, 10, -3 }, { -1922, 10, -3 }, { -11, 10, -3 }, { 2445, 10, -4 }, { -42287, 10, -4 }, { -38107, 10, -4 }, { -38056, 10, -4 }, { -50879, 10, -4 }, { -17331, 10, -4 }, { -38857, 10, -4 }, { -34429, 10, -4 }, { 24386, 10, -4 }, { 26679, 10, -4 }, { 20403, 10, -4 }, { 21583, 10, -4 }, { 28023, 10, -4 } }, y { { -2391, 10, -4 }, { 13599, 10, -4 }, { -20939, 10, -4 }, { -11438, 10, -4 }, { -3622, 10, -4 }, { 6969, 10, -4 }, { 3385, 10, -4 }, { -10685, 10, -4 }, { -18784, 10, -4 }, { 21367, 10, -4 }, { -15121, 10, -4 }, { -1208, 10, -4 }, { 12451, 10, -4 }, { 10202, 10, -4 }, { -2508, 10, -4 }, { 6147, 10, -4 }, { 25149, 10, -4 }, { -12574, 10, -4 }, { -10294, 10, -4 }, { -16393, 10, -4 }, { -29366, 10, -4 }, { -17985, 10, -4 }, { 22763, 10, -4 }, { 28676, 10, -4 }, { -22456, 10, -4 }, { -16146, 10, -4 }, { -228, 10, -4 }, { -285, 10, -4 }, { 2259, 10, -3 }, { 19429, 10, -4 }, { 8773, 10, -4 }, { 1871, 10, -3 }, { 24823, 10, -4 }, { 3541, 10, -3 }, { -17885, 10, -4 }, { -4291, 10, -4 } }, z { { 23537, 10, -4 }, { -21144, 10, -4 }, { -3533, 10, -4 }, { 9742, 10, -4 }, { -12044, 10, -4 }, { 1356, 10, -4 }, { -2264, 10, -4 }, { -7238, 10, -4 }, { 882, 10, -4 }, { 6604, 10, -4 }, { -1824, 10, -4 }, { 2962, 10, -4 }, { -1244, 10, -4 }, { -4715, 10, -4 }, { 12587, 10, -4 }, { -11574, 10, -4 }, { 996, 10, -3 }, { -205, 10, -3 }, { -17767, 10, -4 }, { -7301, 10, -4 }, { -1739, 10, -4 }, { 11609, 10, -4 }, { 15727, 10, -4 }, { -856, 10, -4 }, { 3311, 10, -4 }, { -1253, 10, -3 }, { 13713, 10, -4 }, { 1693, 10, -4 }, { 2197, 10, -4 }, { -2369, 10, -4 }, { -15537, 10, -4 }, { 17709, 10, -4 }, { 1211, 10, -4 }, { 13793, 10, -4 }, { 17181, 10, -4 }, { -20712, 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 "0000291600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 396217, 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 { 40638, 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 { "10863032 1 18342459274286673340", "10922049 32 17910389825238936688", "11471102 22 15626215771851475762", "11578080 2 17534030057389268028", "12326174 3 14996268232637784513", "12423570 1 15098352441717171208", "12592029 89 18057038223901946072", "13134695 92 16773217518660190377", "14648413 74 18342733057056195097", "15219456 202 18129660940666653161", "16752209 62 18262502707859386935", "16945 1 18193264209246233985", "17804303 29 18411983516514944487", "18186145 218 17748819740022185175", "20233049 118 18264765450685714125", "20600515 1 17489316243580794866", "21501502 16 17916577786485071215", "22802520 49 18265061395507335603", "232386 152 18412826867418396543", "23419403 2 16106892676375991075", "23559900 14 18199181785939815950", "2748010 2 18337094761729575205", "3060560 45 16225764155298837559", "528886 8 16660653903528269832", "568465 68 17131833140333213759", "5845 1 12363416798774521728", "7364860 26 18270396212692093568", "74978 22 18342454859492666751", "81228 2 17271184015755966664" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34286, 10, -2 }, { 543, 10, -2 }, { 231, 10, -2 }, { 145, 10, -2 }, { 382, 10, -2 }, { 33, 10, -2 }, { -9, 10, -2 }, { -191, 10, -2 }, { 3, 10, -1 }, { -113, 10, -2 }, { -2, 10, -1 }, { -81, 10, -2 }, { 24, 10, -2 }, { 34, 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 { 719422, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1898, 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, 12, 4, 3, 10, 9, 11, 6, 7, 8, 5, 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 { "16", "1 -0.57", "13 -0.29", "14 0.14", "15 0.57", "16 0.57", "18 0.69", "2 -0.57", "29 0.15", "3 -0.57", "35 0.37", "36 0.37", "4 -0.49", "5 -0.49", "6 0.26", "7 -0.28", "8 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 { 36, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 4 5 6 15 16 18 rings", "7 7 8 9 11 12 13 14 rings" } } }, count { heavy-atom 18, 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 5 } } }