PC-Compounds ::= { { id { id cid 41987 }, 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 { br, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 18, 18, 19 }, aid2 { 17, 5, 11, 12, 14, 19, 6, 7, 8, 6, 20, 21, 22, 9, 10, 13, 14, 15, 23, 16, 24, 25, 26, 27, 28, 29, 30, 18, 31, 32, 17, 33, 17, 34, 19, 35, 36 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 4, ltop 7, lbottom 8, right 6, rtop 5, rbottom 22, parity any, 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 }, conformers { { x { { -59871, 10, -4 }, { 27167, 10, -4 }, { 18934, 10, -4 }, { 1124, 10, -4 }, { 21747, 10, -4 }, { 7119, 10, -4 }, { -13655, 10, -4 }, { 917, 10, -3 }, { -21537, 10, -4 }, { -1901, 10, -3 }, { 25662, 10, -4 }, { 4123, 10, -3 }, { 14161, 10, -4 }, { 11665, 10, -4 }, { -35406, 10, -4 }, { -32879, 10, -4 }, { -41078, 10, -4 }, { 21688, 10, -4 }, { 2377, 10, -3 }, { 2261, 10, -3 }, { 27592, 10, -4 }, { 832, 10, -4 }, { -17229, 10, -4 }, { -12719, 10, -4 }, { 15169, 10, -4 }, { 30713, 10, -4 }, { 30035, 10, -4 }, { 45171, 10, -4 }, { 47475, 10, -4 }, { 42344, 10, -4 }, { 12311, 10, -4 }, { 7936, 10, -4 }, { -41653, 10, -4 }, { -37137, 10, -4 }, { 25783, 10, -4 }, { 2957, 10, -3 } }, y { { 2787, 10, -4 }, { 26153, 10, -4 }, { -29937, 10, -4 }, { 2306, 10, -4 }, { 16226, 10, -4 }, { 1381, 10, -3 }, { 2439, 10, -4 }, { -9863, 10, -4 }, { -702, 10, -4 }, { 5684, 10, -4 }, { 21598, 10, -4 }, { 28811, 10, -4 }, { -12369, 10, -4 }, { -1865, 10, -3 }, { -595, 10, -4 }, { 5793, 10, -4 }, { 2654, 10, -4 }, { -23882, 10, -4 }, { -32264, 10, -4 }, { 19992, 10, -4 }, { 6961, 10, -4 }, { 22563, 10, -4 }, { -3245, 10, -4 }, { 815, 10, -3 }, { 20757, 10, -4 }, { 12044, 10, -4 }, { 28959, 10, -4 }, { 36605, 10, -4 }, { 19871, 10, -4 }, { 32548, 10, -4 }, { -5665, 10, -4 }, { -17054, 10, -4 }, { -3068, 10, -4 }, { 8344, 10, -4 }, { -26227, 10, -4 }, { -41373, 10, -4 } }, z { { -3311, 10, -4 }, { 3, 10, -2 }, { 9367, 10, -4 }, { 3219, 10, -4 }, { 9572, 10, -4 }, { 702, 10, -3 }, { 1643, 10, -4 }, { 731, 10, -4 }, { 12516, 10, -4 }, { -10647, 10, -4 }, { -13516, 10, -4 }, { 3302, 10, -4 }, { -11845, 10, -4 }, { 10958, 10, -4 }, { 11032, 10, -4 }, { -12132, 10, -4 }, { -1291, 10, -4 }, { -13876, 10, -4 }, { -3042, 10, -4 }, { 19847, 10, -4 }, { 9199, 10, -4 }, { 8737, 10, -4 }, { 2216, 10, -3 }, { -19155, 10, -4 }, { -16523, 10, -4 }, { -15313, 10, -4 }, { -20371, 10, -4 }, { -3314, 10, -4 }, { 2194, 10, -4 }, { 13542, 10, -4 }, { -20185, 10, -4 }, { 21024, 10, -4 }, { 19578, 10, -4 }, { -21802, 10, -4 }, { -23635, 10, -4 }, { -4103, 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 "0000A40300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 62262, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10764073 3 15941423718400674136", "12532896 13 18053940942416727988", "12553582 1 17980212889305111011", "12592029 89 18408878564418668088", "12644460 14 18131641079893964611", "12707595 3 18192998119111864035", "12730499 353 18337962285109648817", "12788726 201 16965485569577473706", "12895836 83 17682701845147410324", "133893 2 18338251366241605312", "13533116 47 18272369768383601067", "13681431 1 18269554927694122450", "13955234 65 18411139125838984667", "15163728 17 17823719596813166716", "15502722 9 18411138038980188765", "15906896 17 17688023537217527130", "1813 80 17772197405384992366", "18915476 22 18410866477041244195", "20361792 2 18055630608036013111", "20369508 70 18189612748743165547", "20388580 30 18129384804234038887", "20554085 129 17845355808415676368", "20567600 347 18339359802621478894", "20600515 1 17479163172868823048", "20645477 70 18413386515122254711", "20671657 53 18122341281291378819", "21033648 29 13697242596888664165", "21054139 6 17984970755612586623", "21524375 3 18194960979348029496", "22182313 1 17896056467426684635", "2255824 54 18342739572474305207", "23114952 82 18334013856870462861", "23419403 2 17621373195156986310", "23557571 272 16950557749526226629", "23558518 356 17334760367775970804", "23559900 14 17676497116157741727", "23598291 2 17845669036259406377", "266924 1 17774452602649625801", "3060560 45 18340767164720805348", "312423 11 18129670699423044305", "3286 77 18189893115829134943", "4340502 62 18337958995244009635", "458136 41 18338529641124678281", "474 4 18341613762809099288", "59755656 215 18408605859586061420", "6025842 7 18341607127485326295", "6049 1 17968101854988078813", "6138700 20 18412551981934179270", "633830 44 17844269490532027808", "6669772 16 18341053025549520342", "7364860 26 18412825763664418690", "7615 1 17632301112624099985", "81228 2 17261872148764186392", "81539 233 18337389439061194248", "8272917 22 18411697686293786961", "84936 31 18412261727031479038", "9841814 1 18263640658753710371" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38699, 10, -2 }, { 848, 10, -2 }, { 341, 10, -2 }, { 138, 10, -2 }, { 1258, 10, -2 }, { 107, 10, -2 }, { -15, 10, -2 }, { -329, 10, -2 }, { -95, 10, -2 }, { -692, 10, -2 }, { -1, 10, -1 }, { -8, 10, -2 }, { 16, 10, -2 }, { 44, 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 { 803586, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2272, 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 { 1, 10, 20, 21, 23, 18, 14, 12, 16, 11, 4, 19, 22, 5, 15, 3, 17, 9, 13, 6, 8, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.11", "10 -0.15", "11 0.27", "12 0.27", "13 -0.15", "14 0.16", "15 -0.15", "16 -0.15", "17 0.11", "18 -0.15", "19 0.16", "2 -0.81", "22 0.15", "23 0.15", "24 0.15", "3 -0.62", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.06", "5 0.41", "6 -0.29", "7 0.03", "8 0.03", "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 { 4, 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 { "5", "1 1 hydrophobe", "1 2 cation", "1 3 acceptor", "6 3 8 13 14 18 19 rings", "6 7 9 10 15 16 17 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }