PC-Compounds ::= { { id { id cid 67229778 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 10, 16, 15, 17, 9, 15, 34, 15, 20, 6, 7, 9, 8, 12, 10, 26, 27, 11, 28, 29, 13, 11, 30, 14, 31, 14, 32, 33, 18, 35, 36, 19, 20, 37, 38, 39, 21, 22, 40, 23, 41, 24, 42, 25, 43, 25, 44, 45 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { -409, 10, -2 }, { 20912, 10, -4 }, { -1658, 10, -4 }, { 169, 10, -2 }, { -26173, 10, -4 }, { -37962, 10, -4 }, { -26526, 10, -4 }, { -5158, 10, -3 }, { -13743, 10, -4 }, { -40245, 10, -4 }, { -5148, 10, -3 }, { -37095, 10, -4 }, { -13012, 10, -4 }, { -24685, 10, -4 }, { 11831, 10, -4 }, { -41494, 10, -4 }, { 32896, 10, -4 }, { -42199, 10, -4 }, { 44584, 10, -4 }, { 30416, 10, -4 }, { 57251, 10, -4 }, { 43299, 10, -4 }, { 68634, 10, -4 }, { 54681, 10, -4 }, { 67348, 10, -4 }, { -21084, 10, -4 }, { -21442, 10, -4 }, { -5682, 10, -3 }, { -57318, 10, -4 }, { -6113, 10, -3 }, { -46136, 10, -4 }, { -3679, 10, -4 }, { -24144, 10, -4 }, { -3007, 10, -4 }, { -32588, 10, -4 }, { -50385, 10, -4 }, { -51008, 10, -4 }, { -3344, 10, -3 }, { -42679, 10, -4 }, { 37473, 10, -4 }, { 58555, 10, -4 }, { 33603, 10, -4 }, { 78498, 10, -4 }, { 53687, 10, -4 }, { 7621, 10, -3 } }, y { { -27593, 10, -4 }, { -81, 10, -4 }, { 6167, 10, -4 }, { 22061, 10, -4 }, { 7084, 10, -4 }, { 14724, 10, -4 }, { -7921, 10, -4 }, { 8321, 10, -4 }, { 13517, 10, -4 }, { -13876, 10, -4 }, { -6574, 10, -4 }, { 2865, 10, -3 }, { 27361, 10, -4 }, { 34926, 10, -4 }, { 10025, 10, -4 }, { -33957, 10, -4 }, { 6313, 10, -4 }, { -48937, 10, -4 }, { -1948, 10, -4 }, { 19745, 10, -4 }, { 3814, 10, -4 }, { -15755, 10, -4 }, { -423, 10, -3 }, { -23799, 10, -4 }, { -18036, 10, -4 }, { -10631, 10, -4 }, { -12466, 10, -4 }, { 12637, 10, -4 }, { 10771, 10, -4 }, { -11511, 10, -4 }, { 34679, 10, -4 }, { 32777, 10, -4 }, { 45711, 10, -4 }, { -3833, 10, -4 }, { -31619, 10, -4 }, { -30705, 10, -4 }, { -51605, 10, -4 }, { -52486, 10, -4 }, { -5419, 10, -3 }, { 27854, 10, -4 }, { 14541, 10, -4 }, { -20607, 10, -4 }, { 254, 10, -4 }, { -34551, 10, -4 }, { -24301, 10, -4 } }, z { { -511, 10, -3 }, { -465, 10, -4 }, { -427, 10, -4 }, { 1788, 10, -4 }, { -1023, 10, -4 }, { -54, 10, -3 }, { -2641, 10, -4 }, { -1602, 10, -4 }, { 14, 10, -4 }, { -3641, 10, -4 }, { -3173, 10, -4 }, { 966, 10, -4 }, { 1514, 10, -4 }, { 1989, 10, -4 }, { 365, 10, -4 }, { 7501, 10, -4 }, { 545, 10, -4 }, { 5436, 10, -4 }, { -19, 10, -4 }, { 1911, 10, -4 }, { 94, 10, -3 }, { -1526, 10, -4 }, { 391, 10, -4 }, { -2075, 10, -4 }, { -1117, 10, -4 }, { -11777, 10, -4 }, { 5947, 10, -4 }, { -10216, 10, -4 }, { 7418, 10, -4 }, { -3975, 10, -4 }, { 1353, 10, -4 }, { 2358, 10, -4 }, { 3154, 10, -4 }, { -1547, 10, -4 }, { 13456, 10, -4 }, { 13047, 10, -4 }, { -496, 10, -4 }, { -97, 10, -4 }, { 15017, 10, -4 }, { 2969, 10, -4 }, { 212, 10, -3 }, { -2307, 10, -4 }, { 1136, 10, -4 }, { -3248, 10, -4 }, { -1545, 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 "0401D85200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 643581, 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 { 35542, 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 { "10391435 84 18337942480878394400", "10411042 1 18194964265610148511", "10595046 47 18409169918179251708", "11186622 123 18261103093238654018", "11197282 1 18338237196818110283", "11524674 6 16917343715032443597", "117089 54 18119537780176249403", "11796584 16 18268429045373350298", "12107183 9 17545600055076196128", "12760667 363 18343298176410985261", "1361 4 18410856564758384830", "13911852 28 18051412070326993895", "14251751 18 18341896303116780902", "14341114 176 18411983533563211100", "14420673 8 18269558252009794486", "14461889 52 18271514365538140546", "14844126 61 18410857685628655315", "14866123 147 18412268337893606211", "15042514 8 18410577318906000401", "15183329 4 18337107861395541850", "15250474 111 18188480273320767826", "15320467 1 18410855481799339894", "15803439 3 17536558883020287909", "17492 89 18337953522775095028", "17627616 140 17896875469791978674", "17844677 252 18341618088284661176", "17857418 61 18412261718684286548", "18927931 339 18412830179207420901", "19301676 85 18339070623091852375", "19319366 153 17257096398545161725", "19958102 18 18262790753693001317", "21133410 171 17545261684542199251", "21236236 1 18341049618664839460", "21267235 1 18409452479560992593", "221490 88 18340486776317923616", "23424784 1240 18272664419861845702", "23428019 142 17313104189171118915", "23466295 7 18188778391738550147", "23522609 53 18124628381753370080", "23559900 14 18340476842032467121", "23569914 2 11677131989515644686", "3004659 81 18259978297079870396", "335352 9 18412260602510358741", "395649 100 18259708913454534538", "4073 2 18409450276411250242", "4214541 1 18340486664517054396", "44062 13 18412265012565460951", "5104073 3 18202567306099536328", "531348 171 17533487941957877548", "54583773 228 18335710490482539732", "559249 180 18340202977858688917", "56633871 153 18267315394940518387", "59755656 520 18265892450521299405", "6431902 208 18412258480152903710", "6437827 68 18413107247205080118", "7970288 3 18050848011871232967", "8863177 126 18341332296612123354", "999808 66 18041294200976264281" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49279, 10, -2 }, { 1683, 10, -2 }, { 469, 10, -2 }, { 67, 10, -2 }, { 2215, 10, -2 }, { 405, 10, -2 }, { -2, 10, -2 }, { 1084, 10, -2 }, { 51, 10, -2 }, { -791, 10, -2 }, { -87, 10, -2 }, { -21, 10, -2 }, { 16, 10, -2 }, { 71, 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 { 1078893, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2651, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 52, 69, 15, 28, 25, 51, 30, 16, 5, 58, 67, 10, 29, 40, 42, 6, 60, 62, 2, 31, 72, 24, 39, 14, 44, 13, 38, 73, 71, 21, 4, 49, 23, 3, 12, 68, 56, 47, 48, 7, 9, 45, 33, 32, 17, 43, 8, 66, 20, 26, 61, 34, 64, 57, 36, 11, 53, 59, 65, 63, 54, 55, 46, 74, 70, 50, 41, 18, 35, 27, 19, 22, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.36", "10 -0.06", "11 -0.29", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.56", "16 0.28", "17 0.09", "19 0.05", "2 -0.28", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.58", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.4", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.14", "6 -0.14", "7 0.28", "8 0.28", "9 0.1" } }, { 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 { 54, 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 { "7", "1 1 acceptor", "1 3 donor", "3 3 4 15 cation", "5 2 4 15 17 20 rings", "6 19 21 22 23 24 25 rings", "6 5 6 7 8 10 11 rings", "6 5 6 9 12 13 14 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }