PC-Compounds ::= { { id { id cid 68384854 }, 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, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15 }, aid2 { 13, 14, 11, 25, 12, 26, 15, 27, 17, 13, 16, 17, 16, 18, 17, 18, 16, 28, 29, 18, 30, 31, 12, 13, 19, 14, 20, 21, 15, 22, 23, 24 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 19, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 14, below 20, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 6, bottom 11, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 15, below 22, 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 }, conformers { { x { { 14959, 10, -4 }, { 19146, 10, -4 }, { 13201, 10, -4 }, { 35117, 10, -4 }, { 51, 10, -3 }, { -7067, 10, -4 }, { -29934, 10, -4 }, { -2141, 10, -3 }, { -16744, 10, -4 }, { -43838, 10, -4 }, { 11431, 10, -4 }, { 20683, 10, -4 }, { 5793, 10, -4 }, { 25883, 10, -4 }, { 30722, 10, -4 }, { -18266, 10, -4 }, { -883, 10, -3 }, { -31358, 10, -4 }, { 4037, 10, -4 }, { 28882, 10, -4 }, { 4901, 10, -4 }, { 33817, 10, -4 }, { 22777, 10, -4 }, { 39084, 10, -4 }, { 13081, 10, -4 }, { 9688, 10, -4 }, { 38253, 10, -4 }, { -24665, 10, -4 }, { -8195, 10, -4 }, { -45513, 10, -4 }, { -51716, 10, -4 } }, y { { -2722, 10, -4 }, { 27586, 10, -4 }, { 384, 10, -4 }, { -2206, 10, -3 }, { -19057, 10, -4 }, { 2759, 10, -4 }, { 6235, 10, -4 }, { -15663, 10, -4 }, { 24697, 10, -4 }, { -12081, 10, -4 }, { 17162, 10, -4 }, { 7887, 10, -4 }, { 8202, 10, -4 }, { -1148, 10, -4 }, { -14834, 10, -4 }, { 11137, 10, -4 }, { -11137, 10, -4 }, { -7346, 10, -4 }, { 2175, 10, -3 }, { 12964, 10, -4 }, { 13435, 10, -4 }, { 3933, 10, -4 }, { -20674, 10, -4 }, { -13889, 10, -4 }, { 33193, 10, -4 }, { 6649, 10, -4 }, { -30715, 10, -4 }, { 3091, 10, -3 }, { 28985, 10, -4 }, { -2199, 10, -3 }, { -5796, 10, -4 } }, z { { -9616, 10, -4 }, { -2779, 10, -4 }, { 20202, 10, -4 }, { -7348, 10, -4 }, { -3944, 10, -4 }, { -4437, 10, -4 }, { 324, 10, -4 }, { 604, 10, -4 }, { -4443, 10, -4 }, { 5243, 10, -4 }, { 3119, 10, -4 }, { 10719, 10, -4 }, { -7862, 10, -4 }, { -397, 10, -4 }, { 404, 10, -3 }, { -2765, 10, -4 }, { -2653, 10, -4 }, { 1992, 10, -4 }, { 9733, 10, -4 }, { 15896, 10, -4 }, { -17451, 10, -4 }, { -6027, 10, -4 }, { 877, 10, -3 }, { 11038, 10, -4 }, { -7905, 10, -4 }, { 26757, 10, -4 }, { -4214, 10, -4 }, { -3178, 10, -4 }, { -7753, 10, -4 }, { 6602, 10, -4 }, { 6373, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0413785600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 621015, 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 { 66091, 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 { "10967382 1 18266178520495019621", "1100329 8 15748669150693953250", "12032990 46 18340209574844098630", "12251169 10 18341046431814663779", "12382932 28 18048029971978985297", "12423570 1 9991501473142091544", "13140716 1 18412267199121104833", "13581323 91 18408601478502790687", "14252887 29 18117285954781534227", "15076042 46 18410568500726478305", "15375462 6 18336829809085876829", "15653759 3 18411135809860403291", "15775835 57 17560237071249371131", "16945 1 18267291209309416988", "17804303 29 18339367370216736951", "17990270 104 18409725188192642136", "19049666 15 18128529362828551288", "19422 9 17895197645375538826", "20559304 39 18336548317003137004", "20645477 70 18262229049459657735", "21501502 16 18342457100975121461", "23175994 123 17417247607503747850", "2334 1 18194682790021144525", "23388829 49 17119156059291431583", "23463225 33 18409450327581527503", "23559900 14 18410851049233789197", "2748010 2 18268131094453835924", "31174 14 18271240633506645409", "3286 77 17346593101882289211", "53812653 166 18126280840080343461", "568465 68 17702933730728286042", "7364860 26 18339363088514202844" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31618, 10, -2 }, { 561, 10, -2 }, { 245, 10, -2 }, { 101, 10, -2 }, { 283, 10, -2 }, { 69, 10, -2 }, { -35, 10, -2 }, { -262, 10, -2 }, { -63, 10, -2 }, { -76, 10, -2 }, { 36, 10, -2 }, { -52, 10, -2 }, { 1, 10, -2 }, { 55, 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 { 672724, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1732, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 13, 11, 6, 9, 10, 16, 15, 14, 4, 17, 7, 5, 3, 12, 8, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.56", "10 -0.85", "11 0.28", "12 0.28", "13 0.58", "14 0.28", "15 0.28", "16 0.56", "17 0.84", "18 0.71", "2 -0.68", "25 0.4", "26 0.4", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "30 0.4", "31 0.4", "4 -0.68", "5 -0.57", "6 -0.42", "7 -0.66", "8 -0.66", "9 -0.85" } }, { 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 { 3, 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 { "13", "1 1 acceptor", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 8 donor", "1 9 donor", "5 1 11 12 13 14 rings", "6 6 7 8 16 17 18 rings" } } }, count { heavy-atom 18, 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 8 } } }