PC-Compounds ::= { { id { id cid 27402 }, 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, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 8, 15, 10, 16, 6, 27, 28, 5, 6, 17, 18, 8, 9, 13, 19, 10, 11, 12, 11, 10, 20, 21, 14, 22, 23, 24, 25, 26, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 4, bottom 13, below 19, 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, 32, 33, 34, 35, 36, 37 }, conformers { { x { { -13875, 10, -4 }, { 25232, 10, -4 }, { -40963, 10, -4 }, { -21786, 10, -4 }, { -7452, 10, -4 }, { -29481, 10, -4 }, { 18968, 10, -4 }, { -4275, 10, -4 }, { 2342, 10, -4 }, { 15632, 10, -4 }, { 9015, 10, -4 }, { 33138, 10, -4 }, { -34623, 10, -4 }, { 36772, 10, -4 }, { -958, 10, -3 }, { 20937, 10, -4 }, { -21629, 10, -4 }, { -2706, 10, -3 }, { -23031, 10, -4 }, { -871, 10, -4 }, { 12201, 10, -4 }, { 34881, 10, -4 }, { 40003, 10, -4 }, { -26347, 10, -4 }, { -40587, 10, -4 }, { -40906, 10, -4 }, { -37702, 10, -4 }, { -45822, 10, -4 }, { 35587, 10, -4 }, { 47191, 10, -4 }, { 30432, 10, -4 }, { -18502, 10, -4 }, { -5265, 10, -4 }, { -2871, 10, -4 }, { 16605, 10, -4 }, { 2986, 10, -3 }, { 14238, 10, -4 } }, y { { 2043, 10, -3 }, { -18263, 10, -4 }, { -17956, 10, -4 }, { -6941, 10, -4 }, { -2657, 10, -4 }, { -9191, 10, -4 }, { 4872, 10, -4 }, { 10807, 10, -4 }, { -12428, 10, -4 }, { -864, 10, -3 }, { 14595, 10, -4 }, { 911, 10, -3 }, { 3854, 10, -4 }, { 10242, 10, -4 }, { 33989, 10, -4 }, { -31822, 10, -4 }, { -16251, 10, -4 }, { 219, 10, -4 }, { -1419, 10, -3 }, { -22758, 10, -4 }, { 24933, 10, -4 }, { 18784, 10, -4 }, { 2133, 10, -4 }, { 10126, 10, -4 }, { 9604, 10, -4 }, { 1885, 10, -4 }, { -26977, 10, -4 }, { -19837, 10, -4 }, { 635, 10, -4 }, { 13414, 10, -4 }, { 17579, 10, -4 }, { 40265, 10, -4 }, { 36108, 10, -4 }, { 36755, 10, -4 }, { -33942, 10, -4 }, { -38101, 10, -4 }, { -34588, 10, -4 } }, z { { 5014, 10, -4 }, { 1236, 10, -4 }, { -3605, 10, -4 }, { 7041, 10, -4 }, { 4998, 10, -4 }, { -6103, 10, -4 }, { 1236, 10, -4 }, { 4097, 10, -4 }, { 4052, 10, -4 }, { 2159, 10, -4 }, { 2205, 10, -4 }, { -805, 10, -4 }, { -12193, 10, -4 }, { -15582, 10, -4 }, { 3963, 10, -4 }, { 2287, 10, -4 }, { 12894, 10, -4 }, { 13485, 10, -4 }, { -13432, 10, -4 }, { 4801, 10, -4 }, { 1381, 10, -4 }, { 4078, 10, -4 }, { 4144, 10, -4 }, { -15631, 10, -4 }, { -5024, 10, -4 }, { -2096, 10, -3 }, { -157, 10, -4 }, { -12366, 10, -4 }, { -20705, 10, -4 }, { -16676, 10, -4 }, { -20674, 10, -4 }, { 492, 10, -3 }, { -588, 10, -3 }, { 12167, 10, -4 }, { 12121, 10, -4 }, { 1341, 10, -4 }, { -5926, 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 "00006B0A00000047" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 490302, 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 { 30446, 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 { "10756046 5 18192995924325112092", "10967382 1 18339078323223193978", "11206711 2 18411427214939139516", "116883 192 18126841591158183039", "12202030 40 16056037922654774980", "12553582 1 18341893034673256819", "12616999 72 18260826054846751310", "13140716 1 18051134988578919072", "14178342 30 17977649927880003202", "14576447 43 18127963312220557047", "14617773 55 18200033919613356753", "15442244 35 17978227162730736970", "15757776 16 18271522112551560886", "16945 1 18410862096142895184", "193761 8 18194405498326840392", "20344682 6 18338524135256166472", "20511035 2 17983284933683069338", "20645476 183 17533787271741177214", "20645477 70 18410003321965021143", "21501502 16 18267027158962239696", "21634736 98 18265051327929933270", "23114952 82 18040993986551105174", "2334 1 18338242557194959688", "23402539 116 18342459278998573612", "23419403 2 17179339705148775000", "23493267 7 17386004035043436216", "23526113 38 18113894996460287379", "23552423 10 18263088708406576154", "23558518 356 18190467051802270242", "23559900 14 18195511624362761226", "25147074 1 18265341607789814080", "2748010 2 18265620883664102288", "3060560 45 18196363943015424342", "353137 74 18334009475956309009", "7164475 11 18267296543516464789", "8030462 33 18410862036013333260", "81228 2 18265888060710821033" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31255, 10, -2 }, { 597, 10, -2 }, { 315, 10, -2 }, { 99, 10, -2 }, { 164, 10, -2 }, { 28, 10, -2 }, { 32, 10, -2 }, { -147, 10, -2 }, { 257, 10, -2 }, { -46, 10, -2 }, { -52, 10, -2 }, { -3, 10, -2 }, { 2, 10, -1 }, { -73, 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 { 632382, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1848, 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 { 71, 45, 51, 35, 70, 52, 64, 8, 58, 61, 43, 55, 34, 69, 60, 75, 27, 31, 53, 73, 68, 36, 56, 11, 19, 62, 74, 63, 23, 54, 33, 7, 38, 57, 17, 15, 72, 66, 65, 40, 14, 29, 5, 59, 50, 22, 20, 25, 46, 49, 47, 30, 18, 48, 9, 24, 28, 32, 21, 13, 41, 12, 1, 42, 39, 44, 6, 4, 10, 16, 67, 2, 37, 26, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.36", "10 0.08", "11 -0.15", "12 0.14", "15 0.28", "16 0.28", "2 -0.36", "20 0.15", "21 0.15", "27 0.36", "28 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 { 5, 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 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 16, 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 } } }