PC-Compounds ::= { { id { id cid 5556 }, 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 }, element { cl, cl, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 17, 19, 7, 9, 12, 10, 11, 6, 9, 12, 8, 13, 10, 15, 11, 14, 24, 25, 18, 16, 26, 19, 20, 17, 27, 17, 28, 29, 30, 31, 21, 22, 32, 23, 33, 23, 34, 35 }, order { single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -10459, 10, -4 }, { -10166, 10, -4 }, { 22143, 10, -4 }, { -2371, 10, -4 }, { 30603, 10, -4 }, { 38454, 10, -4 }, { 13824, 10, -4 }, { 478, 10, -4 }, { 21046, 10, -4 }, { -6936, 10, -4 }, { 11042, 10, -4 }, { 33465, 10, -4 }, { 19244, 10, -4 }, { -20756, 10, -4 }, { -6868, 10, -4 }, { 11705, 10, -4 }, { -1265, 10, -4 }, { 3862, 10, -3 }, { -23081, 10, -4 }, { -3133, 10, -3 }, { -3616, 10, -3 }, { -44409, 10, -4 }, { -46824, 10, -4 }, { 12632, 10, -4 }, { 12242, 10, -4 }, { 29566, 10, -4 }, { -17059, 10, -4 }, { 16222, 10, -4 }, { 45391, 10, -4 }, { 44546, 10, -4 }, { 30669, 10, -4 }, { -29614, 10, -4 }, { -38214, 10, -4 }, { -52715, 10, -4 }, { -57009, 10, -4 } }, y { { 46011, 10, -4 }, { -17941, 10, -4 }, { -3523, 10, -4 }, { -15306, 10, -4 }, { -22986, 10, -4 }, { -17758, 10, -4 }, { 7887, 10, -4 }, { 7459, 10, -4 }, { -14306, 10, -4 }, { -5263, 10, -4 }, { -14922, 10, -4 }, { -6049, 10, -4 }, { 20017, 10, -4 }, { -6775, 10, -4 }, { 19429, 10, -4 }, { 31745, 10, -4 }, { 31485, 10, -4 }, { 2002, 10, -4 }, { -12381, 10, -4 }, { -2379, 10, -4 }, { -1361, 10, -3 }, { -3609, 10, -4 }, { -9225, 10, -4 }, { -24056, 10, -4 }, { -6575, 10, -4 }, { 21305, 10, -4 }, { 1959, 10, -3 }, { 41087, 10, -4 }, { 9858, 10, -4 }, { -4427, 10, -4 }, { 6183, 10, -4 }, { 189, 10, -3 }, { -17965, 10, -4 }, { -223, 10, -4 }, { -10189, 10, -4 } }, z { { 2014, 10, -4 }, { -20306, 10, -4 }, { 508, 10, -4 }, { 14366, 10, -4 }, { 6435, 10, -4 }, { -3552, 10, -4 }, { 24, 10, -3 }, { 4734, 10, -4 }, { 8996, 10, -4 }, { 768, 10, -3 }, { 1987, 10, -3 }, { -6797, 10, -4 }, { -4313, 10, -4 }, { 2227, 10, -4 }, { 5402, 10, -4 }, { -3809, 10, -4 }, { 1191, 10, -4 }, { -18068, 10, -4 }, { -10275, 10, -4 }, { 10112, 10, -4 }, { -14964, 10, -4 }, { 5423, 10, -4 }, { -7114, 10, -4 }, { 25711, 10, -4 }, { 26883, 10, -4 }, { -7231, 10, -4 }, { 9127, 10, -4 }, { -7056, 10, -4 }, { -14601, 10, -4 }, { -24691, 10, -4 }, { -24302, 10, -4 }, { 19958, 10, -4 }, { -2471, 10, -3 }, { 11547, 10, -4 }, { -10761, 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 "000015B400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 857199, 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 { 38089, 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 { "10165383 225 16960454702680169225", "104564 63 18266176119745626545", "105312 117 17178848537058593156", "10764073 3 15369432519033933113", "10906281 52 18192160514901320512", "11578080 2 17845353510202192585", "12035759 4 18044090146749086545", "12422481 6 17626409830480212699", "12553582 1 18411140229455915586", "12788726 201 18337959969705648736", "13004483 165 18341035329651368174", "13009979 54 17775013422515435291", "13134695 92 18410008870814347629", "13149001 5 18044667626698274162", "13583140 156 18190744339898426295", "13911987 19 17970650682060658980", "15210252 30 17603584144696504341", "15238133 3 17679837368295720949", "1601671 61 18199754639897697137", "16752209 62 18124584298007433929", "16945 1 18335140942061418762", "17980427 23 17405945980357206856", "1813 80 18272090478611781751", "18186145 218 18114741658999665275", "20626108 58 17703500112281534015", "21041028 32 18335986376588686873", "21285901 2 17845385344900015319", "21634736 98 18411425028658263501", "22112679 90 18340211773640338729", "221357 26 18334005095764751189", "2255824 54 18267018551594466975", "22620623 9 17984152465463407542", "23402539 116 18338233761271145210", "23419403 2 13929666070196938072", "23559900 14 17760387861110372036", "23598288 3 17977376144920486034", "23598291 2 18129951194804196453", "238 59 17617363426331385759", "25 1 18045499978417262633", "25147074 1 17825113602154136402", "3323516 105 18042690683469729227", "34934 24 18341613775709760292", "474 4 17905879628473019801", "6438718 38 18054243041488790945", "7164475 11 18265052423378513894", "7471813 234 18334847278416135554", "81228 2 18119792626070031017", "9981440 41 16973350943318917185" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45714, 10, -2 }, { 683, 10, -2 }, { 391, 10, -2 }, { 158, 10, -2 }, { 343, 10, -2 }, { 601, 10, -2 }, { 21, 10, -2 }, { -424, 10, -2 }, { 211, 10, -2 }, { -11, 10, -1 }, { -6, 10, -2 }, { -2, 10, -2 }, { -103, 10, -2 }, { -112, 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 { 1001182, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 248, 10, 0 } } } } }, 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, 6, 3, 7, 2, 4, 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 { "30", "1 -0.18", "10 0.28", "11 0.43", "12 0.01", "13 -0.15", "14 0.09", "15 -0.15", "16 -0.15", "17 0.18", "18 0.18", "19 0.18", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "26 0.15", "27 0.15", "28 0.15", "3 0.33", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.7", "5 -0.34", "6 -0.34", "7 -0.02", "8 0.09", "9 0.01" } }, { 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 { 12, 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 4 acceptor", "3 3 5 9 cation", "3 3 6 12 cation", "5 3 5 6 9 12 rings", "6 14 19 20 21 22 23 rings", "6 7 8 13 15 16 17 rings", "7 3 4 7 8 9 10 11 rings" } } }, count { heavy-atom 23, 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 } } }