PC-Compounds ::= { { id { id cid 16473 }, 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 }, element { cl, s, o, o, o, n, n, 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, 2, 3, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 21, 4, 5, 7, 20, 15, 8, 14, 15, 37, 38, 9, 10, 22, 11, 23, 24, 12, 25, 26, 13, 27, 28, 13, 29, 30, 31, 32, 16, 33, 34, 17, 17, 18, 19, 21, 35, 20, 36, 21 }, order { single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double } }, 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 }, conformers { { x { { -39082, 10, -4 }, { -44689, 10, -4 }, { 8985, 10, -4 }, { -441, 10, -2 }, { -53556, 10, -4 }, { 17626, 10, -4 }, { -47807, 10, -4 }, { 31774, 10, -4 }, { 38293, 10, -4 }, { 38477, 10, -4 }, { 53365, 10, -4 }, { 53552, 10, -4 }, { 60024, 10, -4 }, { 12147, 10, -4 }, { 7837, 10, -4 }, { -2527, 10, -4 }, { -5033, 10, -4 }, { -13009, 10, -4 }, { -17805, 10, -4 }, { -28422, 10, -4 }, { -2605, 10, -3 }, { 33057, 10, -4 }, { 33774, 10, -4 }, { 36538, 10, -4 }, { 36733, 10, -4 }, { 34098, 10, -4 }, { 57795, 10, -4 }, { 55326, 10, -4 }, { 55533, 10, -4 }, { 58108, 10, -4 }, { 70693, 10, -4 }, { 59301, 10, -4 }, { 15114, 10, -4 }, { 15287, 10, -4 }, { -11064, 10, -4 }, { -19314, 10, -4 }, { -48129, 10, -4 }, { -54572, 10, -4 } }, y { { -24992, 10, -4 }, { 6799, 10, -4 }, { 23205, 10, -4 }, { 20043, 10, -4 }, { -3306, 10, -4 }, { 1216, 10, -4 }, { 8348, 10, -4 }, { 4055, 10, -4 }, { -1226, 10, -4 }, { -1762, 10, -4 }, { 1191, 10, -4 }, { 638, 10, -4 }, { -4599, 10, -4 }, { -12293, 10, -4 }, { 11089, 10, -4 }, { -968, 10, -3 }, { 4046, 10, -4 }, { -18685, 10, -4 }, { 9298, 10, -4 }, { 241, 10, -4 }, { -13627, 10, -4 }, { 14956, 10, -4 }, { 3565, 10, -4 }, { -11998, 10, -4 }, { -12571, 10, -4 }, { 2655, 10, -4 }, { -3284, 10, -4 }, { 11972, 10, -4 }, { 11385, 10, -4 }, { -4227, 10, -4 }, { -21, 10, -2 }, { -15543, 10, -4 }, { -174, 10, -2 }, { -17792, 10, -4 }, { -29361, 10, -4 }, { 20031, 10, -4 }, { 17831, 10, -4 }, { 1866, 10, -4 } }, z { { -112, 10, -4 }, { -843, 10, -4 }, { -665, 10, -4 }, { -6804, 10, -4 }, { -6376, 10, -4 }, { -96, 10, -4 }, { 15869, 10, -4 }, { -22, 10, -4 }, { 12785, 10, -4 }, { -12491, 10, -4 }, { 12827, 10, -4 }, { -12413, 10, -4 }, { 377, 10, -4 }, { 142, 10, -4 }, { -403, 10, -4 }, { -58, 10, -4 }, { -377, 10, -4 }, { 24, 10, -4 }, { -617, 10, -4 }, { -532, 10, -4 }, { -216, 10, -4 }, { -243, 10, -4 }, { 21555, 10, -4 }, { 13871, 10, -4 }, { -1315, 10, -3 }, { -21525, 10, -4 }, { 21796, 10, -4 }, { 13337, 10, -4 }, { -13367, 10, -4 }, { -21111, 10, -4 }, { 401, 10, -4 }, { 611, 10, -4 }, { 9334, 10, -4 }, { -8761, 10, -4 }, { 269, 10, -4 }, { -78, 10, -3 }, { 19807, 10, -4 }, { 20085, 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 "0000405900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 30335, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35627, 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 { "10062212 137 18334291010883304559", "10912923 1 17531242894217760474", "11315181 36 18202002152785323352", "11646440 116 18130515188471802433", "12236239 1 17821447959241164718", "12390115 104 18056489357083328921", "12403814 3 17385719175743136165", "12616971 3 17385439930181694150", "12788726 201 18187926110844014824", "13140716 1 18339081613447847665", "13533116 47 17988081072482237790", "13583140 156 15410321273532641806", "13675066 3 17917429877615419138", "13760787 19 17749107803046217826", "13760787 5 17095239241866893726", "13862211 1 18409725162196030535", "14386348 63 18060140938261914222", "14573314 32 17561368365904052392", "15042514 8 18123752217325923103", "15099037 51 18411140237966430293", "15196674 1 18338234980825202532", "15375358 24 18060420213946376422", "15788980 27 17531246162318419110", "1601671 61 18409730642853829676", "17804303 29 18338797917640410416", "17844677 252 18341898544984292576", "19141452 34 17917710231727193174", "19489759 90 17846778499088815681", "19784866 9 17822290154613908410", "200 152 15626224602156465315", "21267235 1 18337677520367837471", "21279426 13 18197499515204188660", "21421861 104 17605544445464516074", "2215653 11 17917433099305037326", "22182313 1 18130244691141765711", "23175994 123 17489872660725416209", "23366157 5 17753328961493175676", "23402539 116 18413383241840067742", "23536379 177 15864068754332930580", "23557571 272 18200606876772246326", "23559900 14 18272660030641879478", "23569943 247 17628933239320234598", "300161 21 17821725057377129982", "3004659 81 18186804669608597142", "335352 9 18409727383443040373", "34934 24 18337665330570033051", "350125 39 18337958999607438235", "3545911 37 18342740706593363755", "4214541 1 18410855477624613581", "4340502 62 15339114650434819502", "5104073 3 18338800138212518736", "5385378 56 18269565935885726131", "542803 24 17385444306441983076", "559249 180 18334852810123295594", "59755656 215 18338518526493641062", "7226269 152 18342739589617283944" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41032, 10, -2 }, { 1313, 10, -2 }, { 186, 10, -2 }, { 105, 10, -2 }, { 624, 10, -2 }, { 26, 10, -2 }, { -15, 10, -2 }, { -21, 10, -2 }, { -22, 10, -2 }, { -248, 10, -2 }, { 8, 10, -2 }, { 84, 10, -2 }, { -1, 10, -1 }, { -3, 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 { 861149, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2335, 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, 11, 14, 16, 13, 4, 9, 15, 12, 8, 7, 5, 2, 3, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.18", "14 0.44", "15 0.54", "16 -0.14", "17 0.09", "18 -0.15", "19 -0.15", "2 1.45", "20 -0.01", "21 0.18", "3 -0.57", "35 0.15", "36 0.15", "37 0.42", "38 0.42", "4 -0.65", "5 -0.65", "6 -0.66", "7 -0.98", "8 0.3" } }, { 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 { 36, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 6 14 15 16 17 rings", "6 16 17 18 19 20 21 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 21, 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 1 } } }