PC-Compounds ::= { { id { id cid 65710500 }, 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 { cl, cl, f, f, f, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 10, 10, 12, 13, 13, 14, 14, 15, 15 }, aid2 { 12, 16, 11, 11, 11, 9, 8, 9, 17, 18, 11, 19, 20, 10, 12, 13, 14, 15, 21, 16, 22, 16, 23 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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 { { -14096, 10, -4 }, { -5308, 10, -3 }, { 41276, 10, -4 }, { 49616, 10, -4 }, { 35293, 10, -4 }, { 4276, 10, -4 }, { 14155, 10, -4 }, { 27013, 10, -4 }, { 2557, 10, -4 }, { -11323, 10, -4 }, { 38406, 10, -4 }, { -19536, 10, -4 }, { -16022, 10, -4 }, { -32448, 10, -4 }, { -28937, 10, -4 }, { -3715, 10, -3 }, { 114, 10, -2 }, { 15661, 10, -4 }, { 29911, 10, -4 }, { 25252, 10, -4 }, { -9763, 10, -4 }, { -38869, 10, -4 }, { -32469, 10, -4 } }, y { { -25729, 10, -4 }, { 11332, 10, -4 }, { 13438, 10, -4 }, { -3733, 10, -4 }, { 9365, 10, -4 }, { -15386, 10, -4 }, { 3142, 10, -4 }, { -4952, 10, -4 }, { -5438, 10, -4 }, { -1599, 10, -4 }, { 3576, 10, -4 }, { -10137, 10, -4 }, { 10936, 10, -4 }, { -6139, 10, -4 }, { 14932, 10, -4 }, { 6394, 10, -4 }, { 7691, 10, -4 }, { 11166, 10, -4 }, { -9447, 10, -4 }, { -13238, 10, -4 }, { 17686, 10, -4 }, { -12783, 10, -4 }, { 24723, 10, -4 } }, z { { 8139, 10, -4 }, { 6845, 10, -4 }, { -5334, 10, -4 }, { 5209, 10, -4 }, { 15237, 10, -4 }, { -1522, 10, -3 }, { -3382, 10, -4 }, { -1687, 10, -4 }, { -8212, 10, -4 }, { -4284, 10, -4 }, { 3447, 10, -4 }, { 3081, 10, -4 }, { -8203, 10, -4 }, { 6525, 10, -4 }, { -4763, 10, -4 }, { 2603, 10, -4 }, { 6202, 10, -4 }, { -1069, 10, -3 }, { -11257, 10, -4 }, { 5274, 10, -4 }, { -13982, 10, -4 }, { 12271, 10, -4 }, { -7895, 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 "03EAA9A400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 336707, 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 { 10148, 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 { "11132069 177 18409737248793079917", "11265709 11 17832430074347926075", "11543360 7 12463280432225286744", "12119455 92 18060135427354766719", "122479 349 18343302586725258646", "12251169 10 18186523215146588157", "12596602 18 16878234129261363001", "12633257 1 18333447659774033680", "12670543 26 10591767524729767753", "13214271 11 18343584049481608461", "13675066 3 16732986405706613957", "13897977 58 18187090597643616932", "14178000 29 8790299120670004977", "14420673 8 17970062241440218234", "14445660 50 18114465655716279222", "14911166 2 11455881435218164169", "15042514 8 18041852817376788059", "15048467 5 16558471890719767369", "15219456 202 18270688566900235967", "15295992 7 17988636441200735920", "15375462 189 16588016918602669152", "16945 1 17824283544026434687", "17846911 113 18410858741937038549", "1813 80 15213306262131739334", "187816 3 12247676063500818613", "20374829 77 9007053539944982681", "204376 136 17918275354933955807", "20510252 161 18337956675761579977", "20645477 56 18335423456472981917", "20645477 70 17203056171044514198", "21119208 17 13326852227520293985", "212916 134 18410282601933206483", "21452121 103 18193841449178165833", "21618674 25 18202568341534547191", "21637258 2 13912614913426463833", "21650355 55 18114465664559343407", "22854114 59 18273217482425231845", "22926399 37 16271927112488950561", "23402539 116 18408598189296515463", "23403322 49 10665216051772822848", "23500284 214 18272091586839632841", "23557571 272 18270417086655340303", "23559900 14 18337127673985129590", "27216 239 18129936909384196001", "2748010 2 17391083539015621991", "2871803 45 9655578508788450292", "351380 180 18201997716015625697", "42 15 17603869987622597536", "474 4 16200146625446064656", "5104073 3 18260828254286615552", "58807428 26 18186806838097882283", "7364860 26 18048881784585799155", "90316 7 17603303735056071821" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30532, 10, -2 }, { 941, 10, -2 }, { 182, 10, -2 }, { 108, 10, -2 }, { 466, 10, -2 }, { 1, 10, 0 }, { 3, 10, -2 }, { -407, 10, -2 }, { -339, 10, -2 }, { -1, 10, 0 }, { -12, 10, -2 }, { 32, 10, -2 }, { 7, 10, -2 }, { 38, 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 { 61742, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1808, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 19, 11, 31, 32, 34, 28, 30, 14, 8, 17, 33, 10, 21, 24, 27, 22, 16, 29, 7, 13, 26, 15, 12, 20, 2, 23, 3, 4, 5, 25, 9, 18, 6 } } } } }, 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 -0.18", "10 0.09", "11 1.02", "12 0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.18", "2 -0.18", "21 0.15", "22 0.15", "23 0.15", "3 -0.34", "4 -0.34", "5 -0.34", "6 -0.57", "7 0.06", "9 0.42" } }, { 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 { 4, 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 { "2", "1 6 acceptor", "6 10 12 13 14 15 16 rings" } } }, count { heavy-atom 16, 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 2 } } }