PC-Compounds ::= { { id { id cid 23386 }, 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 }, element { o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 8, 5, 9, 7, 10, 5, 6, 11, 7, 8, 12, 8, 10, 15, 16, 13, 19, 14, 20, 14, 21, 22, 17, 23, 18, 24, 18, 25, 26 }, order { double, double, single, double, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 15063, 10, -4 }, { -7244, 10, -4 }, { -11667, 10, -4 }, { 16857, 10, -4 }, { 2697, 10, -4 }, { 23584, 10, -4 }, { 338, 10, -4 }, { 13261, 10, -4 }, { -19704, 10, -4 }, { -21916, 10, -4 }, { 24074, 10, -4 }, { 3733, 10, -3 }, { 3805, 10, -3 }, { 44594, 10, -4 }, { -30707, 10, -4 }, { -34992, 10, -4 }, { -43736, 10, -4 }, { -45882, 10, -4 }, { 19173, 10, -4 }, { 42326, 10, -4 }, { 4398, 10, -3 }, { 55459, 10, -4 }, { -29222, 10, -4 }, { -36867, 10, -4 }, { -52163, 10, -4 }, { -55998, 10, -4 } }, y { { -2827, 10, -3 }, { 13069, 10, -4 }, { -15025, 10, -4 }, { 6746, 10, -4 }, { 4207, 10, -4 }, { -5637, 10, -4 }, { -9335, 10, -4 }, { -16302, 10, -4 }, { 7827, 10, -4 }, { -6266, 10, -4 }, { 18525, 10, -4 }, { -6745, 10, -4 }, { 17658, 10, -4 }, { 5171, 10, -4 }, { 1634, 10, -3 }, { -11022, 10, -4 }, { 11383, 10, -4 }, { -2324, 10, -4 }, { 28201, 10, -4 }, { -16356, 10, -4 }, { 2677, 10, -3 }, { 4851, 10, -4 }, { 27122, 10, -4 }, { -21743, 10, -4 }, { 18231, 10, -4 }, { -627, 10, -3 } }, z { { -5, 10, -4 }, { 3, 10, -4 }, { 5, 10, -4 }, { 1, 10, -4 }, { 4, 10, -4 }, { -4, 10, -4 }, { 5, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 4, 10, -4 }, { 5, 10, -4 }, { -6, 10, -4 }, { 1, 10, -4 }, { -3, 10, -4 }, { -5, 10, -4 }, { 4, 10, -4 }, { -9, 10, -4 }, { -3, 10, -4 }, { 1, 10, -3 }, { -8, 10, -4 }, { 4, 10, -4 }, { -4, 10, -4 }, { -8, 10, -4 }, { 7, 10, -4 }, { -15, 10, -4 }, { -4, 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 "00005B5A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 686493, 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 { 35768, 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 { "10411042 1 17545883728676001611", "10608611 8 18409164377164777693", "10616163 171 18411982507150559855", "10967382 1 18410573976767290340", "11132069 177 18409162238017830744", "11471102 20 18411134723354977172", "11578080 2 16735222691961647086", "12592029 89 18409167701532781754", "12644460 14 18261678056178055386", "13140716 1 18409723002249409192", "13380535 76 18408323297808460522", "13583140 156 16733248153692942289", "138480 1 17834114143397821602", "14415576 193 18409169917577494700", "15196674 1 18410855468718115877", "15219456 202 18409450280015114303", "15375358 24 18333169470679276523", "15442244 35 18051976922143110843", "15536298 74 18342177739222547110", "16945 1 18338797801908440966", "18186145 218 18408319969213964044", "19591789 44 18340205314072952011", "200 152 18131628993797964741", "20510252 161 18343587347579070737", "20645477 70 18272652303183558071", "21267235 1 18411146830752012783", "21421861 104 17752480962790973178", "21501502 16 18339075999830470547", "21524375 3 18409166644933753794", "221490 88 18337681831813499690", "22854114 111 18408886230608165444", "22854114 59 18409449193362196617", "23366157 5 18041565715639452362", "23402539 116 18271236205173680860", "23402655 69 18343016662579303805", "23463225 33 18335419067164137260", "23559900 14 18269551637702155578", "25 1 18409164402960734318", "2748010 2 18265903625672034886", "3004659 81 18261965064312391782", "335352 9 18338516318431512414", "34934 24 18410568470962212239", "3545911 37 18409168796907534909", "4214541 1 18410856547055944805", "474 4 17967536821627430820", "4990 188 17988652886799239284", "5104073 3 18409730655464360883", "58051976 378 18341328911977362645", "6138700 20 18338521816723419702", "633830 44 18342739628461549540", "69090 78 18341891921954817935", "7364860 26 18341333271554070086", "77779 3 18411139142829014277", "8272917 22 18341898433172873903", "9709674 26 18410580573874538951" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3546, 10, -1 }, { 861, 10, -2 }, { 215, 10, -2 }, { 6, 10, -1 }, { 225, 10, -2 }, { 52, 10, -2 }, { 0, 10, 0 }, { -234, 10, -2 }, { 0, 10, 0 }, { -72, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 824227, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1812, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, 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 { "25", "1 -0.57", "10 0.31", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.15", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.62", "5 0.31", "6 0.09", "7 0.4", "8 0.4", "9 0.31" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "5 4 5 6 7 8 rings", "6 2 3 5 7 9 10 rings", "6 4 6 11 12 13 14 rings", "6 9 10 15 16 17 18 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 1 } } }