PC-Compounds ::= { { id { id cid 27559 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 3, 8, 11, 9, 10, 24, 4, 5, 6, 7, 9, 16, 17, 10, 18, 19, 8, 12, 13, 20, 21, 22, 23, 25, 26, 27, 14, 28, 15, 29, 15, 30, 31 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, 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, 27, 28, 29, 30, 31 }, conformers { { x { { 2931, 10, -4 }, { -36276, 10, -4 }, { -8455, 10, -4 }, { -4894, 10, -4 }, { -21904, 10, -4 }, { -14415, 10, -4 }, { 9307, 10, -4 }, { 13897, 10, -4 }, { -32248, 10, -4 }, { -26477, 10, -4 }, { 3579, 10, -4 }, { 18735, 10, -4 }, { 27408, 10, -4 }, { 32281, 10, -4 }, { 36532, 10, -4 }, { -2521, 10, -3 }, { -2166, 10, -3 }, { -9187, 10, -4 }, { -17787, 10, -4 }, { -4127, 10, -3 }, { -28898, 10, -4 }, { -23327, 10, -4 }, { -31664, 10, -4 }, { -44989, 10, -4 }, { -1225, 10, -4 }, { -1641, 10, -4 }, { 1389, 10, -3 }, { 15608, 10, -4 }, { 30925, 10, -4 }, { 3955, 10, -3 }, { 47098, 10, -4 } }, y { { 14557, 10, -4 }, { -6598, 10, -4 }, { 7163, 10, -4 }, { -6189, 10, -4 }, { 13405, 10, -4 }, { -17529, 10, -4 }, { -681, 10, -3 }, { 6309, 10, -4 }, { 6895, 10, -4 }, { -16984, 10, -4 }, { 29007, 10, -4 }, { -17298, 10, -4 }, { 9469, 10, -4 }, { -14296, 10, -4 }, { -1102, 10, -4 }, { 12708, 10, -4 }, { 24083, 10, -4 }, { -27014, 10, -4 }, { -17738, 10, -4 }, { 1313, 10, -3 }, { 6951, 10, -4 }, { -16108, 10, -4 }, { -26614, 10, -4 }, { -8851, 10, -4 }, { 31983, 10, -4 }, { 33308, 10, -4 }, { 3254, 10, -3 }, { -27653, 10, -4 }, { 19668, 10, -4 }, { -22365, 10, -4 }, { 1017, 10, -4 } }, z { { 767, 10, -4 }, { -1215, 10, -4 }, { 2579, 10, -4 }, { 2929, 10, -4 }, { 3861, 10, -4 }, { 4798, 10, -4 }, { 1253, 10, -4 }, { -89, 10, -4 }, { -5358, 10, -4 }, { -4632, 10, -4 }, { -232, 10, -4 }, { 751, 10, -4 }, { -1925, 10, -4 }, { -1083, 10, -4 }, { -2404, 10, -4 }, { 14304, 10, -4 }, { 1452, 10, -4 }, { 3073, 10, -4 }, { 1524, 10, -3 }, { -5007, 10, -4 }, { -15807, 10, -4 }, { -15105, 10, -4 }, { -3788, 10, -4 }, { -6036, 10, -4 }, { -9589, 10, -4 }, { 8359, 10, -4 }, { -116, 10, -4 }, { 1762, 10, -4 }, { -2997, 10, -4 }, { -1481, 10, -4 }, { -3828, 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 "00006BA700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 266626, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30569, 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 { "10608611 8 18409726291751492757", "10967382 1 18338517559418506762", "11132069 177 18340199709277475672", "11206711 2 18336552732108009847", "11471102 20 18338230570046789935", "116883 192 18126289636315868782", "12032990 46 18410862044344895978", "13140716 1 18338238167638273594", "13380535 76 18409729538994870338", "14144814 61 18411139116990593451", "15196674 1 18410573976624962999", "15442244 35 18194119612424238226", "15536298 74 18343301470561184882", "16945 1 18193843862322142691", "18186145 218 18114460059168307311", "193761 8 17833834150336964466", "19591789 44 16468130237621873641", "200 152 18059851761833971599", "20201158 50 18410011056683753615", "21267235 1 18410866446686627682", "21501502 16 18411140212412930146", "221490 88 18192155003919715739", "22213442 358 18340485655193835015", "2334 1 18410296938481415962", "23402539 116 18270389499642223446", "23402655 69 18410570648162510949", "23463225 33 18410293584164666254", "23552423 10 18193839468834329877", "23559900 14 18341607054745338130", "25 1 18115859707975205893", "2748010 2 18411423950969235586", "3071541 158 18261392303393071916", "3312278 4 18410296925501542546", "335352 9 17978510832240427358", "34934 24 18410566280217589962", "5104073 3 18410573985156785355", "528886 8 18410570678306325202", "63268167 104 18408604751521149441", "7364860 26 18197777914942539264", "81228 2 18265906756687486624", "8809292 202 18261396710166778083", "9709674 26 18411986862105051190" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29873, 10, -2 }, { 563, 10, -2 }, { 242, 10, -2 }, { 69, 10, -2 }, { 2, 10, -2 }, { 87, 10, -2 }, { 0, 10, 0 }, { -147, 10, -2 }, { -85, 10, -2 }, { -15, 10, -2 }, { 4, 10, -2 }, { -12, 10, -2 }, { -3, 10, -2 }, { -11, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 650013, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1623, 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, 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 { "19", "1 0.05", "10 0.27", "11 0.26", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "2 -0.9", "24 0.36", "28 0.15", "29 0.15", "3 -0.33", "30 0.15", "31 0.15", "4 -0.18", "5 0.18", "6 0.18", "8 -0.15", "9 0.27" } }, { 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 { 1, 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 { "6", "1 1 cation", "1 2 cation", "1 2 donor", "5 1 3 4 7 8 rings", "6 7 8 12 13 14 15 rings", "7 2 3 4 5 6 9 10 rings" } } }, count { heavy-atom 15, 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 } } }