PC-Compounds ::= { { id { id cid 14862689 }, 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 { s, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 4, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 26 }, aid2 { 3, 5, 6, 14, 12, 13, 37, 22, 38, 25, 9, 10, 11, 12, 15, 13, 16, 14, 17, 18, 19, 20, 21, 27, 23, 28, 24, 29, 22, 30, 25, 31, 26, 32, 22, 33, 25, 34, 26, 35, 36 }, order { single, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, double, double, single, double, single, single, single, double, single, single, single, single, single, 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, 36, 37, 38 }, conformers { { x { { 14317, 10, -4 }, { -19698, 10, -4 }, { 19969, 10, -4 }, { -54329, 10, -4 }, { 22418, 10, -4 }, { -144, 10, -4 }, { 13639, 10, -4 }, { 539, 10, -4 }, { -13795, 10, -4 }, { 3914, 10, -4 }, { 10968, 10, -4 }, { -23178, 10, -4 }, { -6395, 10, -4 }, { 17727, 10, -4 }, { -18376, 10, -4 }, { 17788, 10, -4 }, { 13915, 10, -4 }, { -36757, 10, -4 }, { -3254, 10, -4 }, { 27574, 10, -4 }, { -31937, 10, -4 }, { -4113, 10, -3 }, { 2112, 10, -3 }, { 23763, 10, -4 }, { 10752, 10, -4 }, { 30591, 10, -4 }, { -11531, 10, -4 }, { 258, 10, -2 }, { 8686, 10, -4 }, { -43904, 10, -4 }, { -10828, 10, -4 }, { 3311, 10, -3 }, { -35168, 10, -4 }, { 31397, 10, -4 }, { 26113, 10, -4 }, { 38262, 10, -4 }, { 29659, 10, -4 }, { -55543, 10, -4 } }, y { { -13868, 10, -4 }, { 18826, 10, -4 }, { 1232, 10, -4 }, { -13472, 10, -4 }, { -22911, 10, -4 }, { -13615, 10, -4 }, { 5203, 10, -3 }, { -747, 10, -4 }, { -4344, 10, -4 }, { 12379, 10, -4 }, { -10705, 10, -4 }, { 5648, 10, -4 }, { 22525, 10, -4 }, { -17145, 10, -4 }, { -17579, 10, -4 }, { 17062, 10, -4 }, { -13536, 10, -4 }, { 2652, 10, -4 }, { 355, 10, -2 }, { -26547, 10, -4 }, { -20629, 10, -4 }, { -10511, 10, -4 }, { 29969, 10, -4 }, { -22941, 10, -4 }, { 40172, 10, -4 }, { -29446, 10, -4 }, { -25782, 10, -4 }, { 10036, 10, -4 }, { -8566, 10, -4 }, { 10594, 10, -4 }, { 43002, 10, -4 }, { -31785, 10, -4 }, { -30968, 10, -4 }, { 33274, 10, -4 }, { -25197, 10, -4 }, { -36763, 10, -4 }, { 2422, 10, -4 }, { -23062, 10, -4 } }, z { { -1963, 10, -3 }, { -509, 10, -4 }, { -22232, 10, -4 }, { -1093, 10, -4 }, { -27624, 10, -4 }, { -20994, 10, -4 }, { -284, 10, -4 }, { 4815, 10, -4 }, { 3311, 10, -4 }, { 3562, 10, -4 }, { 7541, 10, -4 }, { 722, 10, -4 }, { 829, 10, -4 }, { -2755, 10, -4 }, { 4398, 10, -4 }, { 484, 10, -3 }, { 20829, 10, -4 }, { -762, 10, -4 }, { -431, 10, -4 }, { 278, 10, -4 }, { 2923, 10, -4 }, { 341, 10, -4 }, { 3612, 10, -4 }, { 23859, 10, -4 }, { 871, 10, -4 }, { 13584, 10, -4 }, { 6407, 10, -4 }, { 6853, 10, -4 }, { 28963, 10, -4 }, { -2778, 10, -4 }, { -2444, 10, -4 }, { -7457, 10, -4 }, { 3818, 10, -4 }, { 4579, 10, -4 }, { 3422, 10, -3 }, { 15948, 10, -4 }, { -20842, 10, -4 }, { -17, 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 "00E2C96100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 806727, 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 { 55936, 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 { "10411042 1 18336818681089773147", "107951 10 17540824227520950092", "1100329 8 15812838504986196003", "11488393 25 17839489986690524606", "11578080 2 17242149302469205716", "12363563 72 18338508643552203811", "12553582 1 18267032648152113523", "12788726 201 17903943061730357831", "13009979 54 17753054890633953658", "13140716 1 17904476651741576993", "133893 2 18339658835709430113", "138480 1 18336537274663331337", "14004458 79 17979080383685332314", "14022347 108 18123206601574775611", "14787075 74 18187087248086019122", "14790565 3 17547298804494056136", "14817 1 14802171346487063046", "15664445 248 18341626892439869951", "16945 1 18266468782943188953", "17492 54 17983045459043958044", "19591789 44 17687742057465762553", "20567600 347 17905896129615720551", "20600515 1 18126276446513695713", "20602899 9 15762501604024876284", "20905425 154 18411134697865118512", "21133665 82 18051139383012126932", "21421861 104 18409169948080155169", "21524375 3 17693093376400480329", "23184049 29 18264199223476658105", "23366157 5 18187926226781367937", "23419403 2 17317281199806702946", "23557571 272 17697595490042817846", "23559900 14 18336816581014016243", "23598288 3 17539989276845249955", "25222932 49 17904478859724629391", "298252 57 17338444809717851800", "3091708 16 10077606251647906865", "3411729 13 18267871773366785497", "394222 165 18124593343176814131", "497634 4 15404479367076342294", "57527293 21 17915716735542234690", "6138700 20 18338240483332774188", "6669772 16 17979359986494444308", "7364860 26 18337667632793531011", "81228 2 17840592487736195473", "9841814 1 18409735062676124307" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5037, 10, -1 }, { 567, 10, -2 }, { 523, 10, -2 }, { 183, 10, -2 }, { 469, 10, -2 }, { 85, 10, -1 }, { 98, 10, -2 }, { -656, 10, -2 }, { -56, 10, -2 }, { -32, 10, -2 }, { -54, 10, -2 }, { -234, 10, -2 }, { -141, 10, -2 }, { -21, 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 { 1123799, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2673, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 1.49", "11 0.03", "12 0.08", "13 0.08", "14 -0.01", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.16", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.14", "24 -0.15", "25 0.54", "26 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.68", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.5", "38 0.45", "4 -0.53", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.06", "9 0.03" } }, { 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 { 2, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "4 1 3 5 6 anion", "6 10 13 16 19 23 25 rings", "6 11 14 17 20 24 26 rings", "6 2 8 9 10 12 13 rings", "6 9 12 15 18 21 22 rings" } } }, count { heavy-atom 26, 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 3 } } }