PC-Compounds ::= { { id { id cid 31747373 }, 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 }, element { s, f, f, f, o, o, o, o, o, o, n, 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 }, charge { { aid 9, value -1 }, { aid 13, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 7, 7, 8, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 22, 23, 24, 24, 25, 26 }, aid2 { 5, 6, 11, 14, 21, 21, 21, 23, 25, 22, 13, 13, 17, 27, 18, 22, 34, 25, 15, 16, 19, 30, 20, 31, 21, 28, 29, 19, 20, 32, 33, 23, 24, 26, 35, 26, 36 }, order { double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -40223, 10, -4 }, { -54809, 10, -4 }, { -67971, 10, -4 }, { -59414, 10, -4 }, { -43938, 10, -4 }, { -43009, 10, -4 }, { 43804, 10, -4 }, { 23682, 10, -4 }, { 74743, 10, -4 }, { 54868, 10, -4 }, { -47332, 10, -4 }, { 17736, 10, -4 }, { 6241, 10, -3 }, { -23163, 10, -4 }, { -16005, 10, -4 }, { -16689, 10, -4 }, { -44901, 10, -4 }, { 4099, 10, -4 }, { -2374, 10, -4 }, { -3059, 10, -4 }, { -56901, 10, -4 }, { 26478, 10, -4 }, { 40621, 10, -4 }, { 51757, 10, -4 }, { 57118, 10, -4 }, { 62471, 10, -4 }, { -49312, 10, -4 }, { -36083, 10, -4 }, { -43082, 10, -4 }, { -20866, 10, -4 }, { -22064, 10, -4 }, { 2458, 10, -4 }, { 1857, 10, -4 }, { 21749, 10, -4 }, { 52159, 10, -4 }, { 72792, 10, -4 } }, y { { -13432, 10, -4 }, { 31552, 10, -4 }, { 15801, 10, -4 }, { 14465, 10, -4 }, { -8299, 10, -4 }, { -27356, 10, -4 }, { 3834, 10, -4 }, { -20654, 10, -4 }, { 1925, 10, -3 }, { 23121, 10, -4 }, { -351, 10, -3 }, { -4086, 10, -4 }, { 16474, 10, -4 }, { -10681, 10, -4 }, { -18777, 10, -4 }, { -388, 10, -4 }, { 10986, 10, -4 }, { -6282, 10, -4 }, { -16579, 10, -4 }, { 1813, 10, -4 }, { 18201, 10, -4 }, { -11137, 10, -4 }, { -6566, 10, -4 }, { -11006, 10, -4 }, { 606, 10, -3 }, { -2805, 10, -4 }, { -7662, 10, -4 }, { 13175, 10, -4 }, { 14534, 10, -4 }, { -26802, 10, -4 }, { 6056, 10, -4 }, { -23253, 10, -4 }, { 9874, 10, -4 }, { 3577, 10, -4 }, { -1913, 10, -3 }, { -3349, 10, -4 } }, z { { -9331, 10, -4 }, { 8114, 10, -4 }, { 774, 10, -4 }, { 20845, 10, -4 }, { -22455, 10, -4 }, { -6076, 10, -4 }, { -915, 10, -4 }, { 147, 10, -2 }, { -622, 10, -3 }, { -14701, 10, -4 }, { 2631, 10, -4 }, { -888, 10, -4 }, { -7, 10, -1 }, { -6847, 10, -4 }, { 1975, 10, -4 }, { -13681, 10, -4 }, { 2519, 10, -4 }, { -2871, 10, -4 }, { 396, 10, -3 }, { -11694, 10, -4 }, { 8118, 10, -4 }, { 7489, 10, -4 }, { 723, 10, -3 }, { 13975, 10, -4 }, { 647, 10, -4 }, { 9701, 10, -4 }, { 11822, 10, -4 }, { 8619, 10, -4 }, { -7666, 10, -4 }, { 7455, 10, -4 }, { -20579, 10, -4 }, { 10955, 10, -4 }, { -17081, 10, -4 }, { -6256, 10, -4 }, { 21092, 10, -4 }, { 12864, 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 "01E46D2D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 399305, 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 { 55934, 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 { "10 15 18113342990247020617", "105312 117 16702013171826534309", "10638233 991 18340202007132828492", "10906281 52 18334584555203498206", "10912923 1 18334845134890117730", "11578080 2 17203059486980773647", "12236239 1 18410852183743588534", "12390115 104 17917714587240775323", "12596602 18 17968100802625997105", "13167372 99 18410291398437645992", "13533116 47 15214116628466547578", "14251764 18 18408321107897171127", "146900 427 17894627063523630752", "14849402 71 18188215432409652348", "15183329 4 18335132124826012396", "15238133 3 18201430377243717354", "1577012 14 18410572899252712508", "15840311 113 18189058612120365701", "17844677 252 17488732505769474378", "17980427 23 18409450306069859549", "190975 80 15936703647773001817", "19958102 18 13326855534856270948", "21033648 29 16773213167805896922", "21315764 119 17775015596253937534", "21521239 73 11599997734962815989", "22122407 14 18337964475227141136", "22224240 67 17676207949269072683", "2303208 19 15719389486927929458", "23081809 10 18341039783611913206", "23522609 53 18262250988042056988", "23569914 152 13538561915880829385", "2838139 119 17560789988581448921", "328310 630 18259703427699506060", "34797466 226 16772671199426657338", "397830 11 13912613804876157790", "445580 37 17917714608425221041", "5104073 3 17822004367817113138", "531348 171 11167676360566027027", "5911458 16 18411145718419280544", "6328613 192 18410011043846363569", "7062679 6 18271806800464391929" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46694, 10, -2 }, { 1961, 10, -2 }, { 255, 10, -2 }, { 148, 10, -2 }, { 958, 10, -2 }, { 93, 10, -2 }, { -8, 10, -2 }, { 134, 10, -1 }, { 261, 10, -2 }, { -207, 10, -2 }, { 25, 10, -2 }, { -83, 10, -2 }, { 17, 10, -2 }, { -429, 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 { 982508, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 265, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 50, 25, 9, 48, 34, 46, 14, 29, 37, 55, 41, 35, 12, 1, 23, 16, 28, 27, 13, 49, 10, 52, 36, 19, 26, 51, 39, 18, 43, 32, 30, 24, 21, 33, 4, 56, 8, 53, 31, 15, 45, 44, 7, 5, 3, 22, 17, 40, 11, 20, 54, 47, 38, 42, 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 { "34", "1 1.45", "10 -0.52", "11 -0.91", "12 -0.55", "13 0.96", "14 -0.01", "15 -0.15", "16 -0.15", "17 0.36", "18 0.12", "19 -0.15", "2 -0.34", "20 -0.15", "21 1.02", "22 0.71", "23 0.05", "24 -0.15", "25 0.22", "26 -0.15", "27 0.42", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "4 -0.34", "5 -0.65", "6 -0.65", "7 -0.28", "8 -0.57", "9 -0.52" } }, { 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 { 8, 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 { "11", "1 10 acceptor", "1 11 donor", "1 12 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "1 9 anion", "5 7 23 24 25 26 rings", "6 14 15 16 18 19 20 rings" } } }, count { heavy-atom 26, 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 } } }