PC-Compounds ::= { { id { id cid 458522 }, 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 { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14 }, aid2 { 5, 3, 4, 17, 5, 6, 15, 7, 8, 16, 9, 18, 19, 20, 21, 22, 23, 24, 25, 26, 10, 11, 12, 27, 13, 28, 14, 29, 14, 30, 31 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 5, bottom 6, below 15, 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, 30, 31 }, conformers { { x { { 674, 10, -4 }, { -21096, 10, -4 }, { -11316, 10, -4 }, { -33337, 10, -4 }, { 1061, 10, -4 }, { -17079, 10, -4 }, { -30309, 10, -4 }, { -4363, 10, -3 }, { 14014, 10, -4 }, { 13733, 10, -4 }, { 25729, 10, -4 }, { 25838, 10, -4 }, { 37833, 10, -4 }, { 37886, 10, -4 }, { -8421, 10, -4 }, { -38077, 10, -4 }, { -17172, 10, -4 }, { -22018, 10, -4 }, { -24159, 10, -4 }, { -9048, 10, -4 }, { -39636, 10, -4 }, { -24329, 10, -4 }, { -25145, 10, -4 }, { -45869, 10, -4 }, { -53027, 10, -4 }, { -40076, 10, -4 }, { 4582, 10, -4 }, { 25833, 10, -4 }, { 25887, 10, -4 }, { 47217, 10, -4 }, { 47311, 10, -4 } }, y { { 21035, 10, -4 }, { 1829, 10, -4 }, { 4107, 10, -4 }, { -4, 10, -1 }, { 10189, 10, -4 }, { 13685, 10, -4 }, { -17411, 10, -4 }, { -5592, 10, -4 }, { 2786, 10, -4 }, { -10967, 10, -4 }, { 10003, 10, -4 }, { -17887, 10, -4 }, { 3083, 10, -4 }, { -10862, 10, -4 }, { -4993, 10, -4 }, { 2648, 10, -4 }, { -4464, 10, -4 }, { 22304, 10, -4 }, { 8822, 10, -4 }, { 17736, 10, -4 }, { -22751, 10, -4 }, { -23915, 10, -4 }, { -16328, 10, -4 }, { 4057, 10, -4 }, { -9623, 10, -4 }, { -12405, 10, -4 }, { -16766, 10, -4 }, { 20857, 10, -4 }, { -28747, 10, -4 }, { 8551, 10, -4 }, { -16249, 10, -4 } }, z { { -7145, 10, -4 }, { -5357, 10, -4 }, { 5166, 10, -4 }, { 118, 10, -4 }, { -1341, 10, -4 }, { 15511, 10, -4 }, { 6741, 10, -4 }, { -11027, 10, -4 }, { -87, 10, -3 }, { -54, 10, -3 }, { -79, 10, -3 }, { -102, 10, -4 }, { -352, 10, -4 }, { -1, 10, -3 }, { 10436, 10, -4 }, { 7413, 10, -4 }, { -12364, 10, -4 }, { 10863, 10, -4 }, { 22296, 10, -4 }, { 2179, 10, -3 }, { 8912, 10, -4 }, { 254, 10, -4 }, { 16326, 10, -4 }, { -15714, 10, -4 }, { -7097, 10, -4 }, { -18841, 10, -4 }, { -1006, 10, -4 }, { -999, 10, -4 }, { 71, 10, -4 }, { -271, 10, -4 }, { 311, 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 "0006FF1A00000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 301304, 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 { 25371, 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 { "11769659 78 18343580720227878043", "11806522 49 18341891930623776246", "13296908 3 18259988179857530411", "13705890 14 18114463456418671642", "13764800 53 15338289926102969073", "14251717 144 18410290332879639534", "14252887 29 17846227669375082054", "14289901 80 16845576391943032290", "14350558 41 18335708277223934871", "14943859 89 10737287943709114125", "15375358 24 18261105296561579419", "15375462 189 18059575862099344491", "15477762 27 18335138756033776261", "15757776 16 18335415759986721258", "17834072 14 18333725836220888625", "18186145 218 16805321093780939605", "19107657 46 18409451405312844343", "19422 9 18130514028814534718", "200 152 18272646853096619999", "20201158 50 18334575758830803659", "20279233 1 17458348533049561594", "20281475 54 18338805490184821894", "20645477 70 18410851058024547807", "20671657 53 18409730681545699109", "21501502 16 18267309737898617160", "21501925 9 18411694375090052322", "221490 88 18044102477558099459", "22485316 2 18412258454387835311", "23402539 116 18409722941745417870", "23559900 14 18337666511923442464", "26918003 58 18410851075114473195", "2871803 45 18334854987565992294", "305870 269 10879720848829637292", "3286 77 17988917856390633200", "57005193 9 18410283731330659435", "581208 293 18409729573628486504", "6430166 295 9583524196231922718", "76465 3 18115859703654365242", "81228 2 17459190677131299564", "8809292 202 18114749325247679355" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27726, 10, -2 }, { 749, 10, -2 }, { 183, 10, -2 }, { 97, 10, -2 }, { 17, 10, -1 }, { 3, 10, -2 }, { 15, 10, -2 }, { 299, 10, -2 }, { -98, 10, -2 }, { -19, 10, -2 }, { 16, 10, -2 }, { 84, 10, -2 }, { -2, 10, -1 }, { -28, 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 { 562075, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1631, 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 "2012.02.08" }, value ivec { 8, 21, 4, 11, 27, 2, 18, 10, 22, 16, 20, 7, 23, 9, 14, 13, 1, 25, 24, 26, 17, 15, 6, 5, 19, 3, 12 } } } } }, 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 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "17 0.36", "2 -0.9", "27 0.15", "28 0.15", "29 0.15", "3 0.33", "30 0.15", "31 0.15", "4 0.27", "5 0.42", "9 0.09" } }, { 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 { 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 { "5", "1 1 acceptor", "1 2 cation", "1 2 donor", "3 4 7 8 hydrophobe", "6 9 10 11 12 13 14 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 2 } } }