PC-Compounds ::= { { id { id cid 10104064 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14 }, aid2 { 8, 14, 10, 14, 6, 28, 29, 5, 6, 15, 16, 7, 9, 12, 17, 8, 13, 10, 11, 18, 11, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 4, bottom 12, below 17, parity any, type tetrahedral } }, 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 }, conformers { { x { { 25165, 10, -4 }, { 32316, 10, -4 }, { -44316, 10, -4 }, { -21544, 10, -4 }, { -7205, 10, -4 }, { -30579, 10, -4 }, { 1886, 10, -4 }, { 1497, 10, -3 }, { -3034, 10, -4 }, { 19053, 10, -4 }, { 10277, 10, -4 }, { -30824, 10, -4 }, { -2288, 10, -4 }, { 36123, 10, -4 }, { -25402, 10, -4 }, { -2241, 10, -3 }, { -27011, 10, -4 }, { -10101, 10, -4 }, { 13537, 10, -4 }, { -38124, 10, -4 }, { -33544, 10, -4 }, { -21129, 10, -4 }, { -5014, 10, -4 }, { 5743, 10, -4 }, { -10724, 10, -4 }, { 43946, 10, -4 }, { 40195, 10, -4 }, { -44343, 10, -4 }, { -47932, 10, -4 } }, y { { 13628, 10, -4 }, { -9371, 10, -4 }, { 525, 10, -3 }, { 1774, 10, -4 }, { -1387, 10, -4 }, { 1692, 10, -4 }, { 8781, 10, -4 }, { 5154, 10, -4 }, { -14805, 10, -4 }, { -798, 10, -3 }, { -18209, 10, -4 }, { -11954, 10, -4 }, { 23071, 10, -4 }, { 4356, 10, -4 }, { -5495, 10, -4 }, { 11411, 10, -4 }, { 9103, 10, -4 }, { -22713, 10, -4 }, { -2854, 10, -3 }, { -12038, 10, -4 }, { -19967, 10, -4 }, { -14364, 10, -4 }, { 26675, 10, -4 }, { 29552, 10, -4 }, { 24472, 10, -4 }, { 7053, 10, -4 }, { 5253, 10, -4 }, { 14265, 10, -4 }, { -1495, 10, -4 } }, z { { -3229, 10, -4 }, { -2388, 10, -4 }, { -759, 10, -4 }, { 8107, 10, -4 }, { 5333, 10, -4 }, { -4437, 10, -4 }, { 2313, 10, -4 }, { -144, 10, -4 }, { 5815, 10, -4 }, { 333, 10, -4 }, { 3287, 10, -4 }, { -11325, 10, -4 }, { 1733, 10, -4 }, { -4639, 10, -4 }, { 15407, 10, -4 }, { 13281, 10, -4 }, { -11672, 10, -4 }, { 8212, 10, -4 }, { 3662, 10, -4 }, { -19508, 10, -4 }, { -4363, 10, -4 }, { -15791, 10, -4 }, { 11706, 10, -4 }, { -1933, 10, -4 }, { -5086, 10, -4 }, { 2548, 10, -4 }, { -14776, 10, -4 }, { 3999, 10, -4 }, { 5978, 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 "009A2D0000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 276505, 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 { 30601, 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 18343858918271175018", "11206711 2 18190754041701728564", "11401426 45 18412538817010123344", "11471102 20 18335139769450911645", "12423570 1 12072296781447640195", "13380535 76 18408325505864794850", "14576447 43 18199738292920171207", "14911166 2 18336555958082214126", "14993402 34 18130790070304194807", "15757776 16 18412537708681915543", "15775835 57 18410011044194224575", "16945 1 18335713710616131186", "18186145 218 18186796984999475023", "193761 8 17760087315638888312", "200 152 18273211980471788382", "20201158 50 18261395524576079371", "20645477 70 18338233765502815487", "21501502 16 18119813499779822760", "21634736 98 17840853398409739999", "221490 88 18121781892224665259", "2334 1 18121227742548138978", "23402539 116 18412820292224171982", "23402655 69 18410853231472918453", "23493267 7 17312828190419686520", "23559900 14 18340492270477634060", "25 1 18259982665325283099", "2748010 2 18121796185838435434", "353137 74 18262515892612621433", "528886 8 18409446998623261627", "63268167 104 18411983572185859161" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27139, 10, -2 }, { 598, 10, -2 }, { 184, 10, -2 }, { 85, 10, -2 }, { 242, 10, -2 }, { 27, 10, -2 }, { 4, 10, -2 }, { 11, 10, -2 }, { 164, 10, -2 }, { -33, 10, -2 }, { -8, 10, -2 }, { 37, 10, -2 }, { -14, 10, -2 }, { -41, 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 { 576447, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1532, 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, 2, 7, 6, 3, 5, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.36", "10 0.08", "11 -0.15", "13 0.14", "14 0.56", "18 0.15", "19 0.15", "2 -0.36", "28 0.36", "29 0.36", "3 -0.99", "4 0.14", "5 -0.14", "6 0.27", "7 -0.14", "8 0.08", "9 -0.15" } }, { 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 { 26, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "5 1 2 8 10 14 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }