PC-Compounds ::= { { id { id cid 21002782 }, 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, 37 }, element { o, n, n, n, n, c, 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 19 }, aid2 { 16, 19, 6, 7, 10, 8, 9, 11, 10, 17, 13, 17, 8, 20, 21, 9, 22, 23, 24, 25, 26, 27, 12, 28, 29, 30, 13, 14, 15, 16, 31, 18, 32, 18, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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, 37 }, conformers { { x { { 23139, 10, -4 }, { -14595, 10, -4 }, { -40347, 10, -4 }, { -3352, 10, -4 }, { 20734, 10, -4 }, { -2409, 10, -3 }, { -20515, 10, -4 }, { -33757, 10, -4 }, { -30286, 10, -4 }, { -251, 10, -3 }, { -49946, 10, -4 }, { 9504, 10, -4 }, { 21215, 10, -4 }, { 10129, 10, -4 }, { 33435, 10, -4 }, { 22477, 10, -4 }, { 8479, 10, -4 }, { 3414, 10, -3 }, { 36146, 10, -4 }, { -18719, 10, -4 }, { -29652, 10, -4 }, { -25689, 10, -4 }, { -12731, 10, -4 }, { -41247, 10, -4 }, { -28299, 10, -4 }, { -24722, 10, -4 }, { -35185, 10, -4 }, { -55124, 10, -4 }, { -45164, 10, -4 }, { -57661, 10, -4 }, { 1134, 10, -4 }, { 42706, 10, -4 }, { 816, 10, -3 }, { 44112, 10, -4 }, { 34786, 10, -4 }, { 41705, 10, -4 }, { 41698, 10, -4 } }, y { { 28785, 10, -4 }, { -5227, 10, -4 }, { 7108, 10, -4 }, { -25714, 10, -4 }, { -26437, 10, -4 }, { -7319, 10, -4 }, { -1387, 10, -4 }, { 4502, 10, -4 }, { 10246, 10, -4 }, { -1228, 10, -3 }, { 18066, 10, -4 }, { -5249, 10, -4 }, { -13002, 10, -4 }, { 879, 10, -3 }, { -6322, 10, -4 }, { 15204, 10, -4 }, { -32062, 10, -4 }, { 7637, 10, -4 }, { 3466, 10, -3 }, { -8344, 10, -4 }, { -16629, 10, -4 }, { -1004, 10, -3 }, { 1661, 10, -4 }, { 212, 10, -3 }, { 13397, 10, -4 }, { 19326, 10, -4 }, { 12157, 10, -4 }, { 19769, 10, -4 }, { 27445, 10, -4 }, { 15571, 10, -4 }, { 14895, 10, -4 }, { -12025, 10, -4 }, { -42886, 10, -4 }, { 11906, 10, -4 }, { 45521, 10, -4 }, { 32341, 10, -4 }, { 31916, 10, -4 } }, z { { 827, 10, -4 }, { 1, 10, -3 }, { -805, 10, -4 }, { -467, 10, -4 }, { -471, 10, -4 }, { 10984, 10, -4 }, { -12867, 10, -4 }, { 12051, 10, -4 }, { -11027, 10, -4 }, { -151, 10, -4 }, { 478, 10, -4 }, { 21, 10, -4 }, { -154, 10, -4 }, { 352, 10, -4 }, { 1, 10, -3 }, { 51, 10, -3 }, { -606, 10, -4 }, { 338, 10, -4 }, { 969, 10, -4 }, { 20493, 10, -4 }, { 9303, 10, -4 }, { -17206, 10, -4 }, { -19971, 10, -4 }, { 197, 10, -2 }, { 15481, 10, -4 }, { -8335, 10, -4 }, { -20652, 10, -4 }, { -9027, 10, -4 }, { 353, 10, -3 }, { 7847, 10, -4 }, { 537, 10, -4 }, { -119, 10, -4 }, { -861, 10, -4 }, { 444, 10, -4 }, { 1221, 10, -4 }, { -8179, 10, -4 }, { 10004, 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 "01407A1E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 767531, 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 { 35698, 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 { "10366900 7 18041567936195125015", "10411042 1 17690561883800602574", "10608611 8 18261674783776835677", "10967382 1 18338797801961305438", "11471102 20 18338797797450125311", "11640471 11 17847061069229510561", "11725454 13 16953617716092710775", "12173636 292 18123189275207159740", "12236239 1 17488453088456677047", "12390115 104 18050864504608771276", "12403260 363 18266721657896608422", "12730499 353 18408329878273065675", "13134695 92 18120931702989473350", "13140716 1 18335698390425594882", "13583140 156 16807264008226568240", "14123255 52 18339363088181990872", "14790565 3 18337966636054840884", "15219456 202 18188215299581624859", "15342168 16 18336830896034694093", "16945 1 18411416198648510638", "17134986 127 18411702118773694646", "1741750 31 18124875917913390088", "1813 80 17411911569789240102", "18186145 218 18272097110109579118", "18219364 16 18409456907223498883", "18785283 64 18334019384282285001", "19049666 15 17752483149229961063", "20157964 124 18339356371697165333", "20510252 161 17836930375075740970", "21041028 32 17833828274658199271", "21524375 3 18271242853857128718", "21639500 275 18338789031590646911", "22182937 141 18124038094063051536", "2255824 54 18342174423434162494", "22854114 111 18411418375959241135", "22892500 29 18336547093100942655", "23175994 123 18048885086956623031", "2334 1 18050846921006808462", "23558518 356 18044937028717302322", "23559900 14 18337671889375523411", "238 59 17830410030546650885", "25 1 18409446964416633822", "27216 239 18044656640272138393", "2748010 2 18193844962382598014", "3060560 45 18200314316754093598", "335352 9 18410855469651838348", "350125 39 18194126437000735946", "474 4 18412822482367563377", "49207404 50 18188504565544361379", "495365 180 18341037567213518921", "5939293 188 18338230462641082386", "633830 44 18272937132513863709", "7364860 26 18339080367585513182", "77492 1 17488454192321333335", "7808743 9 17832147499896517380", "81228 2 17399515018677985738", "8272917 22 18270122284410726503", "84936 182 18202273740673894593" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36522, 10, -2 }, { 763, 10, -2 }, { 351, 10, -2 }, { 91, 10, -2 }, { 611, 10, -2 }, { 2, 10, -1 }, { 2, 10, -2 }, { 61, 10, -1 }, { -38, 10, -2 }, { -365, 10, -2 }, { -3, 10, -2 }, { 83, 10, -2 }, { 5, 10, -2 }, { 31, 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 { 784491, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2003, 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, 5, 4, 3, 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 { "22", "1 -0.36", "10 0.41", "11 0.27", "13 0.31", "14 -0.15", "15 -0.15", "16 0.08", "17 0.47", "18 -0.15", "19 0.28", "2 -0.84", "3 -0.81", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.62", "5 -0.62", "6 0.37", "7 0.37", "8 0.27", "9 0.27" } }, { 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 { 32, 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 { "7", "1 1 acceptor", "1 3 cation", "3 2 4 10 cation", "3 4 5 17 cation", "6 12 13 14 15 16 18 rings", "6 2 3 6 7 8 9 rings", "6 4 5 10 12 13 17 rings" } } }, count { heavy-atom 19, 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 } } }