PC-Compounds ::= { { id { id cid 3112185 }, 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, n, 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 }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 17, 17, 18, 19 }, aid2 { 15, 31, 15, 6, 6, 9, 13, 26, 18, 8, 9, 10, 20, 11, 12, 21, 15, 22, 14, 23, 24, 13, 16, 14, 25, 17, 27, 18, 28, 19, 29, 19, 30 }, order { single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 20, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 11, bottom 12, below 21, parity any, type tetrahedral }, tetrahedral { center 9, above 5, top 7, bottom 15, below 22, 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 }, conformers { { x { { -45461, 10, -4 }, { -38571, 10, -4 }, { 50331, 10, -4 }, { 45054, 10, -4 }, { -12659, 10, -4 }, { 41793, 10, -4 }, { -20251, 10, -4 }, { -5672, 10, -4 }, { -22323, 10, -4 }, { -23505, 10, -4 }, { 4668, 10, -4 }, { -4776, 10, -4 }, { 747, 10, -4 }, { -14466, 10, -4 }, { -36065, 10, -4 }, { 18347, 10, -4 }, { 10627, 10, -4 }, { 28023, 10, -4 }, { 2416, 10, -3 }, { -26766, 10, -4 }, { -4596, 10, -4 }, { -21186, 10, -4 }, { -21268, 10, -4 }, { -34019, 10, -4 }, { 2939, 10, -4 }, { -14819, 10, -4 }, { -15506, 10, -4 }, { 21174, 10, -4 }, { 781, 10, -3 }, { 31392, 10, -4 }, { -54558, 10, -4 } }, y { { -3695, 10, -4 }, { -18432, 10, -4 }, { -8399, 10, -4 }, { 11507, 10, -4 }, { -13777, 10, -4 }, { 104, 10, -4 }, { 8919, 10, -4 }, { 13316, 10, -4 }, { -6073, 10, -4 }, { 14371, 10, -4 }, { 286, 10, -3 }, { 25681, 10, -4 }, { -10038, 10, -4 }, { 26206, 10, -4 }, { -10243, 10, -4 }, { 6022, 10, -4 }, { -19189, 10, -4 }, { -3283, 10, -4 }, { -15856, 10, -4 }, { 14294, 10, -4 }, { 15785, 10, -4 }, { -8664, 10, -4 }, { 7282, 10, -4 }, { 17327, 10, -4 }, { 33181, 10, -4 }, { -23388, 10, -4 }, { 34071, 10, -4 }, { 15933, 10, -4 }, { -29114, 10, -4 }, { -23359, 10, -4 }, { -6292, 10, -4 } }, z { { -9266, 10, -4 }, { 6699, 10, -4 }, { 2515, 10, -4 }, { -509, 10, -3 }, { 1363, 10, -4 }, { -989, 10, -4 }, { -4223, 10, -4 }, { -7023, 10, -4 }, { -6187, 10, -4 }, { 9825, 10, -4 }, { -3306, 10, -4 }, { 151, 10, -3 }, { 821, 10, -4 }, { 10706, 10, -4 }, { -2016, 10, -4 }, { -4044, 10, -4 }, { 4792, 10, -4 }, { -297, 10, -4 }, { 4209, 10, -4 }, { -113, 10, -2 }, { -17655, 10, -4 }, { -16796, 10, -4 }, { 17862, 10, -4 }, { 10523, 10, -4 }, { 454, 10, -4 }, { 3775, 10, -4 }, { 18035, 10, -4 }, { -7535, 10, -4 }, { 8246, 10, -4 }, { 7301, 10, -4 }, { -6672, 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 "002F7CF900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 583974, 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 { 56187, 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 { "108231 29 18338517572461625419", "10906281 52 18270692982859598789", "10967382 1 18265897045507726844", "11680986 33 17977664534847115353", "12553582 1 18270668874802478159", "12788726 201 17986099718005729977", "13027679 85 18339921623309796093", "13032168 30 18408045112707899883", "13140716 1 18122349244055250595", "14178342 30 18122051014885534258", "14787075 74 18190743235400572198", "15196674 1 18407759235748322068", "15442244 35 18049440340734734426", "16945 1 18337965497159675567", "200 152 18410287021512634455", "20449540 30 18335979757727774109", "20510252 161 18342740693418103912", "21029758 11 18341608261177441597", "21069387 34 15358247183286554680", "21267235 1 18408892836204933503", "21501502 16 18267583494660906282", "22112679 90 18130245821150440361", "2297311 6 18272664445604346724", "23236772 104 18336548218250362489", "23388829 49 18409174298481202717", "23402539 116 18201430398286322871", "23557571 272 18130511851002410766", "23559900 14 18337667620425775324", "23566358 27 18122078506765954502", "2748010 2 18268691944210668197", "2871803 45 18334851706121125542", "312423 11 18263652783863215206", "3312278 4 18408319969519782559", "427121 178 16339237973560294009", "5104073 3 18339920416587341698", "537710 114 18334860566506691077", "7097593 13 17612585627565934898", "9709674 26 18340492149490913518" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35757, 10, -2 }, { 756, 10, -2 }, { 246, 10, -2 }, { 88, 10, -2 }, { 505, 10, -2 }, { 96, 10, -2 }, { 6, 10, -2 }, { -214, 10, -2 }, { -49, 10, -2 }, { -12, 10, -1 }, { 64, 10, -2 }, { -42, 10, -2 }, { 18, 10, -2 }, { -67, 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 { 788274, 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 "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 5, 2, 4, 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 { "25", "1 -0.65", "10 0.14", "11 -0.14", "12 -0.29", "13 0.1", "14 -0.29", "15 0.66", "16 -0.15", "17 -0.15", "18 0.13", "19 -0.15", "2 -0.57", "25 0.15", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "31 0.5", "4 -0.52", "5 -0.87", "6 0.91", "8 0.28", "9 0.43" } }, { 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 { 26, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 1 2 15 anion", "5 7 8 10 12 14 rings", "6 11 13 16 17 18 19 rings", "6 5 7 8 9 11 13 rings" } } }, count { heavy-atom 19, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }