PC-Compounds ::= { { id { id cid 33731271 }, 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, 38, 39, 40, 41, 42, 43 }, element { o, o, o, n, n, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 17, 23, 10, 13, 6, 10, 25, 9, 13, 32, 7, 8, 24, 26, 27, 28, 29, 30, 31, 10, 14, 12, 13, 15, 16, 18, 17, 33, 19, 34, 20, 35, 21, 36, 37, 38, 20, 39, 40, 22, 41, 23, 42, 43 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 9, ltop 5, lbottom 10, right 14, rtop 33, rbottom 17, parity opposite, type planar } }, 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, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -35966, 10, -4 }, { -13988, 10, -4 }, { 13179, 10, -4 }, { -14119, 10, -4 }, { 7286, 10, -4 }, { -19322, 10, -4 }, { -13784, 10, -4 }, { -34557, 10, -4 }, { -6287, 10, -4 }, { -11863, 10, -4 }, { 30604, 10, -4 }, { 38811, 10, -4 }, { 16227, 10, -4 }, { -15069, 10, -4 }, { 35856, 10, -4 }, { 52273, 10, -4 }, { -29713, 10, -4 }, { 33447, 10, -4 }, { 49318, 10, -4 }, { 57526, 10, -4 }, { -38914, 10, -4 }, { -51639, 10, -4 }, { -49306, 10, -4 }, { -16012, 10, -4 }, { -12456, 10, -4 }, { -16771, 10, -4 }, { -2832, 10, -4 }, { -17356, 10, -4 }, { -38409, 10, -4 }, { -38489, 10, -4 }, { -38574, 10, -4 }, { 10853, 10, -4 }, { -11279, 10, -4 }, { 29603, 10, -4 }, { 5881, 10, -3 }, { 31534, 10, -4 }, { 24203, 10, -4 }, { 40521, 10, -4 }, { 53411, 10, -4 }, { 68009, 10, -4 }, { -36799, 10, -4 }, { -61302, 10, -4 }, { -55713, 10, -4 } }, y { { -958, 10, -3 }, { 4838, 10, -4 }, { 1067, 10, -3 }, { 1475, 10, -3 }, { -9355, 10, -4 }, { 27557, 10, -4 }, { 38681, 10, -4 }, { 27455, 10, -4 }, { -7989, 10, -4 }, { 4333, 10, -4 }, { -3018, 10, -4 }, { 5427, 10, -4 }, { 113, 10, -4 }, { -1709, 10, -3 }, { -14635, 10, -4 }, { 2256, 10, -4 }, { -16047, 10, -4 }, { 17931, 10, -4 }, { -17806, 10, -4 }, { -9362, 10, -4 }, { -21102, 10, -4 }, { -1751, 10, -3 }, { -10515, 10, -4 }, { 29362, 10, -4 }, { 13271, 10, -4 }, { 37344, 10, -4 }, { 38779, 10, -4 }, { 48476, 10, -4 }, { 25246, 10, -4 }, { 19824, 10, -4 }, { 3714, 10, -3 }, { -17756, 10, -4 }, { -2591, 10, -3 }, { -21294, 10, -4 }, { 8734, 10, -4 }, { 25475, 10, -4 }, { 15934, 10, -4 }, { 22238, 10, -4 }, { -26845, 10, -4 }, { -11829, 10, -4 }, { -26682, 10, -4 }, { -19734, 10, -4 }, { -579, 10, -3 } }, z { { -634, 10, -3 }, { -18519, 10, -4 }, { -9309, 10, -4 }, { 2413, 10, -4 }, { 947, 10, -4 }, { -1804, 10, -4 }, { 7003, 10, -4 }, { -1642, 10, -4 }, { 44, 10, -4 }, { -6422, 10, -4 }, { -1721, 10, -4 }, { 5753, 10, -4 }, { -3812, 10, -4 }, { 4615, 10, -4 }, { -7379, 10, -4 }, { 7568, 10, -4 }, { 3845, 10, -4 }, { 11924, 10, -4 }, { -5563, 10, -4 }, { 191, 10, -3 }, { 12733, 10, -4 }, { 7684, 10, -4 }, { -3929, 10, -4 }, { -12103, 10, -4 }, { 12331, 10, -4 }, { 1746, 10, -3 }, { 6695, 10, -4 }, { 366, 10, -3 }, { 8375, 10, -4 }, { -844, 10, -3 }, { -4796, 10, -4 }, { 5433, 10, -4 }, { 9742, 10, -4 }, { -13271, 10, -4 }, { 13348, 10, -4 }, { 4226, 10, -4 }, { 17447, 10, -4 }, { 19098, 10, -4 }, { -9979, 10, -4 }, { 3317, 10, -4 }, { 21749, 10, -4 }, { 11973, 10, -4 }, { -1123, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0202B2C700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 588637, 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 { 406, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10319926 262 18267288869185451906", "11315181 36 17967253100862670774", "11646440 116 18261685869378038931", "12236239 1 15430026669734442070", "12403259 415 17988636407431717576", "12403814 3 17632292397808298079", "12507560 40 18343579642834632444", "12516196 113 18339643455500315795", "12788726 201 18263098728301448956", "13073987 5 18337384955991128354", "13140716 1 18046068426082193642", "13583140 156 17988918929937265302", "14178342 30 18261954038339973706", "15042514 8 18337115575104512521", "15131766 46 16485266569070918728", "17844677 252 18411423903998908436", "20510252 161 18411980256312929089", "21033648 29 17988626490030361090", "21065199 12 18342454825291190554", "21236236 1 18411982425677549777", "22182937 141 18128540357855782272", "2297311 6 18409175419472980798", "23175994 123 18335985380546527699", "23402539 116 18343015627624314175", "23557571 272 18410293601370759820", "23559900 14 18334852852766506692", "23845131 108 17619080438926070305", "25147074 1 17822874034032842236", "268830 7 15338824400935050514", "283562 15 18335419041600354411", "3004659 81 17676208021613772350", "312423 11 17967829261956172900", "314173 85 18340215166960011683", "350125 39 18411142441680421756", "4214541 1 18338516340048740820", "469060 322 17168144516261967237", "5104073 3 18340760443703006090", "59755656 215 18335419024193774671", "59755656 520 18044371622068825349", "7226269 152 18260828194499775533" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44576, 10, -2 }, { 1196, 10, -2 }, { 331, 10, -2 }, { 108, 10, -2 }, { 711, 10, -2 }, { 343, 10, -2 }, { -6, 10, -2 }, { -618, 10, -2 }, { 177, 10, -2 }, { -363, 10, -2 }, { 68, 10, -2 }, { -14, 10, -2 }, { 1, 10, -2 }, { 15, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 943898, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2493, 10, -1 } } } } }, 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 { 1, 32, 84, 41, 43, 23, 69, 73, 47, 93, 94, 59, 21, 90, 46, 61, 45, 27, 74, 38, 67, 95, 89, 97, 7, 26, 92, 65, 13, 82, 87, 79, 96, 35, 55, 98, 72, 85, 20, 81, 62, 91, 33, 6, 77, 86, 75, 99, 34, 40, 15, 80, 78, 52, 83, 25, 11, 50, 4, 48, 16, 60, 18, 54, 24, 53, 58, 44, 76, 49, 37, 30, 28, 14, 9, 63, 17, 39, 57, 22, 12, 42, 56, 66, 10, 31, 29, 19, 70, 8, 64, 68, 71, 5, 36, 51, 2, 3, 88 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.28", "10 0.62", "11 0.09", "12 -0.14", "13 0.54", "14 -0.11", "15 -0.15", "16 -0.15", "17 0.09", "18 0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.01", "25 0.37", "3 -0.57", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.54", "6 0.3", "9 0.12" } }, { 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 { 7, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "3 6 7 8 hydrophobe", "5 1 17 21 22 23 rings", "6 11 12 15 16 19 20 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }