PC-Compounds ::= { { id { id cid 645682 }, 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 { cl, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 12, 13, 14, 15, 16, 16, 16, 18, 18, 19, 19, 20, 21 }, aid2 { 14, 8, 15, 9, 17, 13, 17, 20, 21, 8, 11, 13, 10, 10, 12, 22, 12, 23, 24, 14, 15, 25, 17, 18, 19, 20, 26, 21, 27, 28, 29 }, order { single, single, single, single, single, double, double, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { -65636, 10, -4 }, { -28278, 10, -4 }, { 14275, 10, -4 }, { -46768, 10, -4 }, { 16946, 10, -4 }, { 63194, 10, -4 }, { -26678, 10, -4 }, { -2093, 10, -3 }, { 839, 10, -4 }, { -716, 10, -3 }, { -18682, 10, -4 }, { -4909, 10, -4 }, { -41267, 10, -4 }, { -48646, 10, -4 }, { -41854, 10, -4 }, { 3615, 10, -3 }, { 21616, 10, -4 }, { 44013, 10, -4 }, { 41332, 10, -4 }, { 57501, 10, -4 }, { 54941, 10, -4 }, { -2663, 10, -4 }, { -22958, 10, -4 }, { 1303, 10, -4 }, { -46402, 10, -4 }, { 40053, 10, -4 }, { 35376, 10, -4 }, { 64298, 10, -4 }, { 59719, 10, -4 } }, y { { -6112, 10, -4 }, { -1774, 10, -3 }, { 3327, 10, -4 }, { 17038, 10, -4 }, { -217, 10, -3 }, { -2026, 10, -4 }, { 5902, 10, -4 }, { -6273, 10, -4 }, { 4152, 10, -4 }, { -7155, 10, -4 }, { 17234, 10, -4 }, { 16313, 10, -4 }, { 6618, 10, -4 }, { -6029, 10, -4 }, { -16959, 10, -4 }, { -705, 10, -4 }, { 5, 10, -4 }, { -9389, 10, -4 }, { 7341, 10, -4 }, { -9677, 10, -4 }, { 6306, 10, -4 }, { -16615, 10, -4 }, { 26791, 10, -4 }, { 25135, 10, -4 }, { -26624, 10, -4 }, { -15809, 10, -4 }, { 1435, 10, -3 }, { -16296, 10, -4 }, { 12375, 10, -4 } }, z { { 2247, 10, -4 }, { -5589, 10, -4 }, { -6198, 10, -4 }, { 5349, 10, -4 }, { 16292, 10, -4 }, { -3305, 10, -4 }, { -71, 10, -4 }, { -3797, 10, -4 }, { -418, 10, -3 }, { -5856, 10, -4 }, { 1612, 10, -4 }, { -454, 10, -4 }, { 2062, 10, -4 }, { -22, 10, -4 }, { -3583, 10, -4 }, { 2235, 10, -4 }, { 5213, 10, -4 }, { 9433, 10, -4 }, { -7637, 10, -4 }, { 6277, 10, -4 }, { -10028, 10, -4 }, { -8765, 10, -4 }, { 4506, 10, -4 }, { 848, 10, -4 }, { -5316, 10, -4 }, { 17215, 10, -4 }, { -13367, 10, -4 }, { 11542, 10, -4 }, { -17649, 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 "0009DA3200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 682342, 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 { 35552, 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 { "10 15 17489574689628595762", "10299344 5 18334579036138705338", "10595046 47 18334014986926798884", "10968037 39 18260550043400386751", "11045515 52 17530960289332751708", "11128504 68 17894912949431760612", "11315181 36 18410294726678766537", "11524674 6 16702301260863366871", "12107183 9 17614557039145140824", "12236239 1 18114184124884031236", "12507557 5 13901903445035870619", "12616971 3 17822009796481571316", "13167823 11 18333447625820334042", "13288520 33 18411418427978838165", "13533116 47 18040994021353955034", "13862211 1 18341890823055223935", "14251764 18 18410859867566402411", "14341114 176 18059853995480872464", "14386348 63 16917351433273277068", "14573314 32 17346607343661513852", "15042514 8 18127409171767507151", "17804303 29 18202280333691072305", "17834072 33 18260829310843073980", "17844677 252 18131354128465160984", "1813 80 17603875455163659726", "18927931 339 18131069364118235263", "19489759 90 17632577145797968939", "200 152 17312819368424913380", "20645477 70 15502643859719804594", "21033648 29 15984811597793171706", "21267235 1 18410298042789066923", "22950370 63 18407758144768600004", "2297311 6 18131358500757477780", "23035841 295 18408886239272057099", "23175994 123 16415479367443218440", "23402539 116 18411415107272929244", "23522609 53 18192179090049553580", "23536379 177 18410856551603762522", "23559900 14 18270673307155902209", "2838139 119 13613970950926149995", "3004659 81 18408606951124562742", "335352 9 18412824712389098029", "34797466 226 17917439760942192828", "351380 180 7925910379018170086", "351380 3 18260544532625290042", "4214541 1 18412544297119640468", "4325135 7 18114183047242690598", "4340502 62 14189582961540713141", "4463277 17 18335420183797748477", "5104073 3 18343301508767790768", "5385378 56 17417547812838670143", "542803 24 18040436585842895372", "559249 180 18335698313316474495", "59755656 215 17846504711745323894", "59755656 520 13326850024830156957", "7495541 125 18201434805344787552" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40558, 10, -2 }, { 1549, 10, -2 }, { 153, 10, -2 }, { 94, 10, -2 }, { 565, 10, -2 }, { 15, 10, -2 }, { 11, 10, -2 }, { -324, 10, -2 }, { 26, 10, -2 }, { -134, 10, -2 }, { 0, 10, 0 }, { 71, 10, -2 }, { -6, 10, -2 }, { -119, 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 { 891211, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2178, 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, 26, 48, 17, 27, 41, 10, 51, 47, 39, 42, 54, 50, 30, 43, 49, 16, 14, 29, 25, 3, 24, 31, 37, 33, 8, 36, 28, 4, 38, 45, 34, 32, 13, 15, 9, 6, 12, 52, 40, 2, 20, 22, 18, 11, 21, 35, 53, 23, 44, 19, 5, 46, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.14", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.47", "14 0.15", "15 -0.07", "16 0.09", "17 0.63", "18 -0.15", "19 -0.15", "2 -0.16", "20 0.16", "21 0.16", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.23", "4 -0.57", "5 -0.57", "6 -0.62", "7 0.09", "8 0.08", "9 0.08" } }, { 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 { 3, 10, 0 } }, { 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 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 2 7 8 13 14 15 rings", "6 6 16 18 19 20 21 rings", "6 7 8 9 10 11 12 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 } } }