PC-Compounds ::= { { id { id cid 646447 }, 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 }, element { s, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12, 13, 15, 16 }, aid2 { 14, 16, 11, 14, 15, 18, 17, 18, 17, 26, 27, 18, 28, 29, 8, 9, 19, 20, 10, 21, 22, 11, 13, 11, 23, 24, 13, 14, 15, 25, 16, 17 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -5904, 10, -4 }, { 19928, 10, -4 }, { -18292, 10, -4 }, { -38444, 10, -4 }, { -37933, 10, -4 }, { -3941, 10, -3 }, { 3901, 10, -3 }, { 49345, 10, -4 }, { 26431, 10, -4 }, { 43871, 10, -4 }, { 29048, 10, -4 }, { 3181, 10, -4 }, { 13333, 10, -4 }, { 7218, 10, -4 }, { -11156, 10, -4 }, { -17371, 10, -4 }, { -31255, 10, -4 }, { -31599, 10, -4 }, { 3885, 10, -3 }, { 40908, 10, -4 }, { 50202, 10, -4 }, { 59316, 10, -4 }, { 46826, 10, -4 }, { 46997, 10, -4 }, { 1094, 10, -3 }, { -4804, 10, -3 }, { -32669, 10, -4 }, { -34818, 10, -4 }, { -49489, 10, -4 } }, y { { -21718, 10, -4 }, { -15535, 10, -4 }, { 15074, 10, -4 }, { 1701, 10, -4 }, { -22081, 10, -4 }, { 25056, 10, -4 }, { 15952, 10, -4 }, { 5456, 10, -4 }, { 7939, 10, -4 }, { -8178, 10, -4 }, { -5681, 10, -4 }, { 2483, 10, -4 }, { 1234, 10, -3 }, { -10875, 10, -4 }, { 348, 10, -3 }, { -8999, 10, -4 }, { -9691, 10, -4 }, { 13277, 10, -4 }, { 24477, 10, -4 }, { 1937, 10, -3 }, { 5587, 10, -4 }, { 7478, 10, -4 }, { -10489, 10, -4 }, { -16221, 10, -4 }, { 22921, 10, -4 }, { -22236, 10, -4 }, { -30712, 10, -4 }, { 34058, 10, -4 }, { 24331, 10, -4 } }, z { { -34, 10, -4 }, { 379, 10, -4 }, { 98, 10, -4 }, { -241, 10, -4 }, { -423, 10, -4 }, { -62, 10, -4 }, { 998, 10, -4 }, { -336, 10, -3 }, { 487, 10, -4 }, { 1083, 10, -4 }, { 482, 10, -4 }, { 244, 10, -4 }, { 452, 10, -4 }, { 21, 10, -3 }, { 89, 10, -4 }, { -81, 10, -4 }, { -251, 10, -4 }, { -69, 10, -4 }, { -5849, 10, -4 }, { 11224, 10, -4 }, { -14316, 10, -4 }, { 674, 10, -4 }, { 11366, 10, -4 }, { -5628, 10, -4 }, { 574, 10, -4 }, { -539, 10, -4 }, { -43, 10, -3 }, { 68, 10, -4 }, { -18, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0009DD2F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 504149, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40849, 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 { "10014705 185 18186798059116066301", "10062212 137 18339632378341757538", "10411042 1 17545884188437936362", "10608611 8 18411979174018268936", "10616163 171 18411702105636039871", "10646746 165 18412263934908575212", "10967382 1 18266740177578856186", "1100329 8 16900465940968682696", "11132069 177 18410289194581450272", "12107183 9 17903067833484833082", "12173636 292 18411414020725233805", "12390115 104 18270982170922781545", "12403259 226 18270112556051468185", "12403259 415 18202281441903521712", "13140716 1 18264487295465327531", "13380535 76 18411419505509642966", "13675066 3 18131627898581330314", "14144814 61 18410009948782339642", "15042514 8 18122348136318198027", "15196674 1 18410573989889556074", "15442244 35 18265893558284666834", "15536298 74 18413952784927036198", "16945 1 18267300026560718970", "17492 89 18410855460319137706", "17804303 29 18341053007610164396", "18186145 218 18202293484875521472", "200 152 18060696217192754607", "20510252 161 18343304798860172313", "20645477 56 18336549313910517685", "20645477 70 17203061720506192414", "21267235 1 18410301336443725798", "21421861 104 17534618214579044194", "21501502 16 18408599240814468451", "221490 88 18338241569421053314", "23366157 5 17969788475676426722", "23402539 116 18340761623959207942", "23402655 69 18341891861915076564", "23463225 33 18407758127741737622", "23557571 272 18272379688708223277", "23559900 14 18199749142419004198", "2748010 2 18411142402777796383", "3004659 81 18262245426934978574", "335352 9 18266740173801003374", "350125 39 18410859897330863361", "3545911 37 18411702058522988989", "4214541 1 18410856551176695876", "474 4 17024596822726875284", "4990 188 18130516275319762300", "5104073 3 18410291411005985554", "559249 180 18337387150513882890", "633830 44 18410853235662351942", "69090 78 18342454880667193230", "7364860 26 18124313805151855606", "77779 3 18410576193128670652", "9709674 26 18411706512541614870" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34938, 10, -2 }, { 885, 10, -2 }, { 227, 10, -2 }, { 61, 10, -2 }, { 296, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { 191, 10, -2 }, { -28, 10, -2 }, { -181, 10, -2 }, { 1, 10, -2 }, { 9, 10, -2 }, { -1, 10, -2 }, { -5, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 78215, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1893, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.08", "10 0.14", "11 0.17", "13 -0.15", "14 0.3", "15 0.26", "16 0.04", "17 0.41", "18 0.72", "2 -0.57", "25 0.15", "26 0.4", "27 0.4", "28 0.4", "29 0.4", "3 -0.57", "4 -0.62", "5 -0.9", "6 -0.9", "7 0.14", "9 -0.14" } }, { 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 { 6, 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 2 acceptor", "1 5 donor", "1 6 donor", "4 3 4 6 18 cation", "5 1 12 14 15 16 rings", "5 7 8 9 10 11 rings", "6 2 9 11 12 13 14 rings", "6 3 4 15 16 17 18 rings" } } }, count { heavy-atom 18, 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 9 } } }