PC-Compounds ::= { { id { id cid 11717074 }, 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, 45, 46, 47, 48, 49, 50 }, element { o, o, o, n, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 25, 25, 25 }, aid2 { 18, 25, 24, 50, 24, 10, 19, 20, 6, 7, 10, 26, 8, 12, 27, 9, 28, 29, 11, 13, 11, 30, 31, 32, 33, 14, 15, 16, 17, 34, 18, 35, 21, 36, 22, 37, 18, 38, 24, 39, 40, 41, 42, 43, 23, 44, 23, 45, 46, 47, 48, 49 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 10, bottom 7, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 8, bottom 12, below 27, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 56914, 10, -4 }, { -52336, 10, -4 }, { -46333, 10, -4 }, { -30059, 10, -4 }, { -7149, 10, -4 }, { 228, 10, -3 }, { -4353, 10, -4 }, { 16823, 10, -4 }, { 10001, 10, -4 }, { -22015, 10, -4 }, { 20307, 10, -4 }, { -218, 10, -3 }, { 27015, 10, -4 }, { 33858, 10, -4 }, { 2154, 10, -4 }, { -10525, 10, -4 }, { 40418, 10, -4 }, { 43838, 10, -4 }, { -44335, 10, -4 }, { -26341, 10, -4 }, { -1915, 10, -4 }, { -14596, 10, -4 }, { -10289, 10, -4 }, { -47791, 10, -4 }, { 66609, 10, -4 }, { -4202, 10, -4 }, { 1989, 10, -4 }, { -6077, 10, -4 }, { -11053, 10, -4 }, { 12353, 10, -4 }, { 10697, 10, -4 }, { -24678, 10, -4 }, { -23724, 10, -4 }, { 24511, 10, -4 }, { 36643, 10, -4 }, { 8554, 10, -4 }, { -13919, 10, -4 }, { 47637, 10, -4 }, { -46932, 10, -4 }, { -50553, 10, -4 }, { -16822, 10, -4 }, { -33652, 10, -4 }, { -25947, 10, -4 }, { 1408, 10, -4 }, { -21112, 10, -4 }, { -13464, 10, -4 }, { 76461, 10, -4 }, { 66463, 10, -4 }, { 65505, 10, -4 }, { -54337, 10, -4 } }, y { { 8675, 10, -4 }, { -5561, 10, -4 }, { 6366, 10, -4 }, { 19717, 10, -4 }, { 1089, 10, -3 }, { -729, 10, -4 }, { 1541, 10, -3 }, { 2166, 10, -4 }, { 20407, 10, -4 }, { 7859, 10, -4 }, { 11762, 10, -4 }, { -14573, 10, -4 }, { -515, 10, -3 }, { 13879, 10, -4 }, { -19404, 10, -4 }, { -22199, 10, -4 }, { -2997, 10, -4 }, { 6514, 10, -4 }, { 16678, 10, -4 }, { 30502, 10, -4 }, { -32045, 10, -4 }, { -3484, 10, -3 }, { -39763, 10, -4 }, { 5599, 10, -4 }, { 837, 10, -4 }, { 19152, 10, -4 }, { -885, 10, -4 }, { 7109, 10, -4 }, { 23483, 10, -4 }, { 21285, 10, -4 }, { 30464, 10, -4 }, { -15, 10, -3 }, { 4089, 10, -4 }, { -12624, 10, -4 }, { 21387, 10, -4 }, { -13612, 10, -4 }, { -18513, 10, -4 }, { -9068, 10, -4 }, { 13703, 10, -4 }, { 25314, 10, -4 }, { 35156, 10, -4 }, { 38664, 10, -4 }, { 2718, 10, -3 }, { -35867, 10, -4 }, { -40852, 10, -4 }, { -49602, 10, -4 }, { 3871, 10, -4 }, { 2863, 10, -4 }, { -9829, 10, -4 }, { -12756, 10, -4 } }, z { { 4736, 10, -4 }, { -1545, 10, -4 }, { 16839, 10, -4 }, { -355, 10, -3 }, { -4011, 10, -4 }, { -8282, 10, -4 }, { 10355, 10, -4 }, { -4707, 10, -4 }, { 11779, 10, -4 }, { -5983, 10, -4 }, { 4983, 10, -4 }, { -3606, 10, -4 }, { -11079, 10, -4 }, { 8011, 10, -4 }, { 8684, 10, -4 }, { -11689, 10, -4 }, { -7905, 10, -4 }, { 1647, 10, -4 }, { -4857, 10, -4 }, { -12752, 10, -4 }, { 12952, 10, -4 }, { -7422, 10, -4 }, { 49, 10, -2 }, { 4705, 10, -4 }, { -2205, 10, -4 }, { -10617, 10, -4 }, { -19293, 10, -4 }, { 17312, 10, -4 }, { 13516, 10, -4 }, { 22456, 10, -4 }, { 7436, 10, -4 }, { 99, 10, -3 }, { -16152, 10, -4 }, { -18576, 10, -4 }, { 15379, 10, -4 }, { 15265, 10, -4 }, { -21327, 10, -4 }, { -13259, 10, -4 }, { -15094, 10, -4 }, { -2227, 10, -4 }, { -1003, 10, -3 }, { -12176, 10, -4 }, { -2319, 10, -3 }, { 2256, 10, -3 }, { -13694, 10, -4 }, { 8225, 10, -4 }, { 1486, 10, -4 }, { -12968, 10, -4 }, { 26, 10, -4 }, { 4815, 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 "00B2C9D200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 814546, 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 { 40674, 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 { "10119406 146 18271258110430576454", "10906281 52 17845952787590161684", "1100329 8 18338517559476977280", "11007060 377 18341326798690364616", "11488393 25 17983023254026834751", "11578080 2 16126388194025469018", "12035758 1 18342185500175658537", "12236239 1 16587744222597419580", "12293681 4 17846225483062603393", "12788726 201 17899149478970623974", "12930653 34 18263926527877798381", "13052359 8 18335703883530815971", "13140716 1 18128253583400949264", "13583140 156 17095507505218467829", "14787075 74 18272649069284147941", "14790565 3 18339642214054456616", "14866123 147 18337102462311174618", "15042514 8 18263647432049030347", "15209289 33 18272370888858472709", "15849732 13 17676210165287490108", "15927050 60 18410852131930467062", "19591789 44 18338513032649811263", "20197701 30 18335419006823696190", "20567600 347 18115028498464485955", "21033648 29 18339626872384205400", "21236236 1 18272086162232940023", "21421861 104 17764041168385535049", "22224240 67 18413111654527074777", "22393880 68 18122064200234835501", "22956985 138 17461718398782345651", "23558518 356 18049713315443489636", "23559900 14 18273491278907830448", "3178227 256 18337403690316713841", "3383291 50 18127132975089702094", "3759504 43 18333448733721364980", "4258327 124 17969523652662352828", "4340502 62 18408604730315214756", "469060 322 17822558513219622023", "474229 33 18408042909806297549", "5265222 85 18263093253035610068", "57527306 92 16774081744054481433", "58260988 521 18261693509744699491", "59755656 520 18335134280952505014", "6669772 16 18270964536066905798", "7226269 152 18273211993684076024", "81228 2 17977650232848521759" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4919, 10, -1 }, { 1026, 10, -2 }, { 386, 10, -2 }, { 126, 10, -2 }, { 718, 10, -2 }, { 397, 10, -2 }, { -14, 10, -2 }, { -533, 10, -2 }, { -25, 10, -2 }, { -335, 10, -2 }, { -21, 10, -2 }, { -37, 10, -2 }, { 2, 10, -2 }, { 74, 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 { 104812, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2725, 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 { 1, 4, 11, 3, 14, 6, 7, 8, 13, 2, 10, 15, 9, 12, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 0.27", "11 -0.14", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 0.33", "2 -0.65", "20 0.27", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.66", "25 0.28", "3 -0.57", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.81", "44 0.15", "45 0.15", "46 0.15", "50 0.5", "6 0.29", "8 -0.14", "9 0.14" } }, { 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 { 68, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "3 2 3 24 anion", "6 12 15 16 21 22 23 rings", "6 5 6 7 8 9 11 rings", "6 8 11 13 14 17 18 rings" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }