PC-Compound ::= { id { id cid 4087344 }, 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, 44 }, element { cl, s, o, n, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 24, 25, 25, 26, 27, 27, 27, 28 }, aid2 { 23, 24, 28, 15, 9, 10, 6, 15, 38, 26, 8, 9, 13, 11, 15, 14, 11, 12, 29, 18, 19, 16, 30, 17, 31, 17, 32, 33, 20, 34, 21, 35, 23, 36, 23, 37, 24, 25, 27, 26, 28, 39, 40, 41, 42, 43, 44 }, order { single, single, single, double, single, double, single, single, single, double, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 26, rtop 24, rbottom 40, 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, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 68706, 10, -4 }, { -60923, 10, -4 }, { -12881, 10, -4 }, { 29838, 10, -4 }, { -18664, 10, -4 }, { -31287, 10, -4 }, { 7365, 10, -4 }, { 3745, 10, -4 }, { 207, 10, -2 }, { 25937, 10, -4 }, { 13138, 10, -4 }, { 36305, 10, -4 }, { -1912, 10, -4 }, { 2429, 10, -3 }, { -9767, 10, -4 }, { 1951, 10, -4 }, { 15069, 10, -4 }, { 44332, 10, -4 }, { 38334, 10, -4 }, { 54343, 10, -4 }, { 48345, 10, -4 }, { -5967, 10, -3 }, { 56348, 10, -4 }, { -52533, 10, -4 }, { -72888, 10, -4 }, { -38529, 10, -4 }, { -54777, 10, -4 }, { -74917, 10, -4 }, { 10491, 10, -4 }, { -12239, 10, -4 }, { 34506, 10, -4 }, { -5242, 10, -4 }, { 1817, 10, -3 }, { 42903, 10, -4 }, { 32185, 10, -4 }, { 60506, 10, -4 }, { 49797, 10, -4 }, { -15982, 10, -4 }, { -80572, 10, -4 }, { -34432, 10, -4 }, { -62607, 10, -4 }, { -51734, 10, -4 }, { -46318, 10, -4 }, { -83947, 10, -4 } }, y { { -39996, 10, -4 }, { -15774, 10, -4 }, { 5625, 10, -4 }, { 13818, 10, -4 }, { 898, 10, -4 }, { -261, 10, -3 }, { 2144, 10, -3 }, { 8459, 10, -4 }, { 23706, 10, -4 }, { 143, 10, -3 }, { -175, 10, -3 }, { -8605, 10, -4 }, { 31995, 10, -4 }, { 36604, 10, -4 }, { 5008, 10, -4 }, { 44796, 10, -4 }, { 47099, 10, -4 }, { -10931, 10, -4 }, { -16027, 10, -4 }, { -20634, 10, -4 }, { -2573, 10, -3 }, { -11248, 10, -4 }, { -28034, 10, -4 }, { -10808, 10, -4 }, { -15931, 10, -4 }, { -6569, 10, -4 }, { -7472, 10, -4 }, { -18761, 10, -4 }, { -11862, 10, -4 }, { 30504, 10, -4 }, { 38669, 10, -4 }, { 52928, 10, -4 }, { 57057, 10, -4 }, { -5249, 10, -4 }, { -14354, 10, -4 }, { -2232, 10, -3 }, { -31417, 10, -4 }, { 328, 10, -4 }, { -17187, 10, -4 }, { -6928, 10, -4 }, { -8769, 10, -4 }, { 3042, 10, -4 }, { -13738, 10, -4 }, { -22439, 10, -4 } }, z { { 158, 10, -3 }, { 19529, 10, -4 }, { -20991, 10, -4 }, { 3369, 10, -4 }, { 921, 10, -4 }, { -2506, 10, -4 }, { -827, 10, -4 }, { -467, 10, -3 }, { 3175, 10, -4 }, { -417, 10, -4 }, { -4482, 10, -4 }, { 69, 10, -4 }, { -906, 10, -4 }, { 6991, 10, -4 }, { -899, 10, -3 }, { 2963, 10, -4 }, { 6914, 10, -4 }, { -11119, 10, -4 }, { 11723, 10, -4 }, { -10655, 10, -4 }, { 12187, 10, -4 }, { -573, 10, -3 }, { 997, 10, -4 }, { 5712, 10, -4 }, { -3205, 10, -4 }, { 7453, 10, -4 }, { -19209, 10, -4 }, { 10123, 10, -4 }, { -7433, 10, -4 }, { -3958, 10, -4 }, { 1013, 10, -3 }, { 2889, 10, -4 }, { 9947, 10, -4 }, { -20281, 10, -4 }, { 20536, 10, -4 }, { -19449, 10, -4 }, { 21335, 10, -4 }, { 107, 10, -2 }, { -1073, 10, -3 }, { 17731, 10, -4 }, { -26763, 10, -4 }, { -19485, 10, -4 }, { -2222, 10, -3 }, { 14786, 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 "003E5E3000000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 820085, 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 { 40634, 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 { "10411042 1 18339643348109867320", "10673678 19 17462580712309300812", "117089 54 18122068594267213790", "11991303 11 17682965388308612381", "12107183 9 18271257015160993209", "12293681 160 12324249342903440910", "12342043 65 18114180865499557055", "12616971 3 17917713552469954071", "12760667 363 18262237716218494139", "131258 43 18337968796775968388", "13140716 1 18126841608813468544", "13533116 47 18337956809031757625", "13540713 4 18263624243289134213", "1361 4 17979633765354666087", "13631057 29 18116716219265620882", "13673619 4 18113901546047978239", "13692115 27 18272095950347317272", "13782708 43 18113893871305631327", "13785724 45 18343029869181628884", "13911852 28 18411418380085637191", "13955234 65 18196653118853075409", "14068700 675 18202570553157764875", "14294032 229 9294415361534027741", "15021287 119 18201995530462802319", "15183329 4 15357695271547400335", "15475509 84 18060145331892983841", "15927050 60 17908707576716727750", "16096371 109 17985256628188150121", "16992752 21 18339653218488221310", "1813 80 18130512959436438684", "19246450 95 18057614157815465603", "20028762 73 18202563986248728039", "20505436 4 17413877861488321869", "20832881 197 18334294254058029211", "21033648 29 17751624667615966837", "21049683 271 18335146427405192660", "21130935 74 18193284207870037763", "2132832 1 18130797763123833729", "21344244 78 17917425449525516193", "22033318 11 17986138304202706849", "22311459 1 18195808690076706424", "2303208 19 17822292431511213979", "23559900 14 18337670936008626947", "244849 19 18043505361735996501", "249999 5 18196371639713207640", "32027 91 18409164450522425027", "3421961 26 18410854403645718224", "345986 75 17917715716432429729", "3627633 1 18194402195613852600", "437815 12 18335419041383926939", "44249763 50 13829862280038822955", "465052 167 18412830174733534334", "5309563 4 18339358557134048330", "6058803 2 17629193003853422591", "6697151 62 18266996450278480349", "70251023 43 18408889508158875072", "77188 2 18411138030707492788", "7970288 3 18339358557303288574", "86090 222 17676204719037175603", "8863177 126 18188212108452929779", "9658208 31 17171202211424242381", "9962374 69 18270392914527008343" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56113, 10, -2 }, { 1842, 10, -2 }, { 545, 10, -2 }, { 14, 10, -1 }, { 2311, 10, -2 }, { 65, 10, -1 }, { 18, 10, -2 }, { -2812, 10, -2 }, { -214, 10, -2 }, { -853, 10, -2 }, { -167, 10, -2 }, { 142, 10, -2 }, { -54, 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 { 1221815, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3084, 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 { 4, 15, 7, 17, 18, 11, 14, 3, 16, 5, 13, 6, 10, 12, 2, 9, 8, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "39", "1 -0.18", "10 0.31", "11 -0.15", "13 -0.15", "14 -0.15", "15 0.54", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.18", "23 0.18", "24 -0.05", "25 -0.15", "26 0.47", "27 0.18", "28 -0.11", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.62", "40 0.06", "44 0.15", "5 -0.37", "6 -0.51", "8 0.09", "9 0.31" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 2 22 24 25 28 rings", "6 12 18 19 20 21 23 rings", "6 4 7 8 9 10 11 rings", "6 7 9 13 14 16 17 rings" } } }, count { heavy-atom 28, 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 2 } }