PC-Compounds ::= { { id { id cid 59072869 }, 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 }, element { o, o, o, o, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 9, 12, 11, 29, 13, 33, 17, 35, 9, 14, 16, 15, 16, 14, 19, 30, 18, 19, 10, 20, 11, 21, 22, 12, 23, 13, 24, 25, 26, 15, 17, 27, 18, 28, 31, 32, 34 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 5, bottom 10, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 12, bottom 10, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 13, below 24, parity any, type tetrahedral }, tetrahedral { center 17, above 4, top 15, bottom 18, below 28, parity clockwise, 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 }, conformers { { x { { 23621, 10, -4 }, { 3467, 10, -3 }, { 43636, 10, -4 }, { -39592, 10, -4 }, { 594, 10, -4 }, { -11951, 10, -4 }, { -1587, 10, -3 }, { -40364, 10, -4 }, { 13049, 10, -4 }, { 18755, 10, -4 }, { 33323, 10, -4 }, { 36153, 10, -4 }, { 41189, 10, -4 }, { -12371, 10, -4 }, { -19974, 10, -4 }, { 338, 10, -4 }, { -34771, 10, -4 }, { -41555, 10, -4 }, { -2888, 10, -3 }, { 10364, 10, -4 }, { 13655, 10, -4 }, { 17776, 10, -4 }, { 39864, 10, -4 }, { 43112, 10, -4 }, { 50512, 10, -4 }, { 33754, 10, -4 }, { 9325, 10, -4 }, { -37903, 10, -4 }, { 44002, 10, -4 }, { -8615, 10, -4 }, { -52298, 10, -4 }, { -38003, 10, -4 }, { 46854, 10, -4 }, { -28923, 10, -4 }, { -3568, 10, -3 } }, y { { -1534, 10, -4 }, { 2515, 10, -3 }, { -20987, 10, -4 }, { -8455, 10, -4 }, { -2743, 10, -4 }, { -20939, 10, -4 }, { 14416, 10, -4 }, { 13557, 10, -4 }, { 5629, 10, -4 }, { 10257, 10, -4 }, { 12417, 10, -4 }, { 1402, 10, -4 }, { -1142, 10, -3 }, { 1489, 10, -4 }, { -983, 10, -3 }, { -16333, 10, -4 }, { -10551, 10, -4 }, { -561, 10, -4 }, { 19036, 10, -4 }, { 1405, 10, -3 }, { 19228, 10, -4 }, { 2392, 10, -4 }, { 12258, 10, -4 }, { 4621, 10, -4 }, { -9641, 10, -4 }, { -15647, 10, -4 }, { -22333, 10, -4 }, { -20629, 10, -4 }, { 26155, 10, -4 }, { 21545, 10, -4 }, { -2776, 10, -4 }, { -1813, 10, -4 }, { -29055, 10, -4 }, { 29876, 10, -4 }, { -15326, 10, -4 } }, z { { 9286, 10, -4 }, { -1077, 10, -4 }, { 645, 10, -3 }, { -14471, 10, -4 }, { 1158, 10, -4 }, { -1533, 10, -4 }, { 2465, 10, -4 }, { 4309, 10, -4 }, { 2632, 10, -4 }, { -10728, 10, -4 }, { -735, 10, -3 }, { 2782, 10, -4 }, { -371, 10, -3 }, { 1221, 10, -4 }, { -491, 10, -4 }, { -497, 10, -4 }, { -1218, 10, -4 }, { 8214, 10, -4 }, { 2558, 10, -4 }, { 9104, 10, -4 }, { -14373, 10, -4 }, { -18304, 10, -4 }, { -16114, 10, -4 }, { 10611, 10, -4 }, { -9157, 10, -4 }, { -10542, 10, -4 }, { -916, 10, -4 }, { 1776, 10, -4 }, { 1467, 10, -4 }, { 2399, 10, -4 }, { 8329, 10, -4 }, { 18521, 10, -4 }, { 2077, 10, -4 }, { 513, 10, -4 }, { -20137, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0385616500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 389864, 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 { 66016, 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 { "10062212 137 18343295942653808639", "10616163 171 18268716176411111534", "12173636 292 18339643442287996253", "12670546 56 18341324561154321058", "13167823 11 18411702079887016690", "13675066 3 18342737412158256266", "13760787 5 18410292536424657199", "14004511 7 18272373035846112187", "14144814 61 18335986449270671976", "14178342 30 18048588515723228890", "15196674 1 18410858771922668841", "15256400 18 18268150846881693106", "15442244 35 18409449155198010328", "15536298 74 18410294726889633112", "16752209 62 18341320146133779627", "16945 1 18341611581308448195", "17492 89 18337112366569133922", "17804303 29 18411985719827762478", "1813 80 17168145582052095022", "18186145 218 17530963596335599922", "19422 9 18334579057281024658", "20281475 54 18342173422791158931", "20510252 161 18272097131721832369", "20645477 70 18410859888799120118", "21267235 1 18409459076076845363", "2255824 54 17894634773164045650", "23402539 116 18201715145827613805", "23463225 33 18408605838142580906", "23559900 14 18131354098996066100", "3286 77 17775272898247396185", "335352 9 18266179435222866108", "350125 39 18337395928857135249", "4214541 1 18411702075697485984", "474 4 17388262501010848868", "5104073 3 18411141346104858185", "58051976 100 18409173207628009918", "633830 44 18113620075297552419", "77779 3 18409171025636832976", "9709674 26 18342747325069733254", "9981440 41 17541662055524130312" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34761, 10, -2 }, { 901, 10, -2 }, { 219, 10, -2 }, { 89, 10, -2 }, { 11, 10, -1 }, { 19, 10, -2 }, { -15, 10, -2 }, { -3, 10, -2 }, { 19, 10, -2 }, { 74, 10, -2 }, { -1, 10, -2 }, { -12, 10, -2 }, { -3, 10, -2 }, { -94, 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 { 741408, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1916, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 51, 75, 32, 67, 16, 63, 2, 82, 41, 68, 64, 40, 54, 74, 77, 49, 6, 42, 20, 71, 50, 84, 46, 23, 24, 48, 37, 59, 43, 27, 4, 11, 14, 3, 30, 29, 66, 79, 15, 28, 78, 7, 53, 62, 9, 19, 70, 55, 22, 72, 45, 25, 5, 35, 47, 44, 56, 34, 60, 80, 33, 58, 39, 18, 57, 8, 26, 69, 81, 83, 31, 36, 21, 10, 73, 12, 61, 38, 13, 76, 17, 52, 65 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.56", "11 0.28", "12 0.28", "13 0.28", "14 -0.07", "15 0.05", "16 0.04", "17 0.46", "18 0.25", "19 0.44", "2 -0.68", "27 0.15", "29 0.4", "3 -0.68", "30 0.4", "33 0.4", "34 0.06", "35 0.4", "4 -0.68", "5 0.05", "6 -0.57", "7 -0.53", "8 -0.7", "9 0.54" } }, { 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 { 36, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 7 donor", "3 5 6 16 cation", "3 7 8 19 cation", "5 1 9 10 11 12 rings", "5 5 6 14 15 16 rings", "7 7 8 14 15 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }