PC-Compounds ::= { { id { id cid 69247241 }, 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 { o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18 }, aid2 { 9, 11, 16, 19, 11, 19, 7, 8, 10, 11, 14, 16, 12, 20, 13, 21, 17, 22, 23, 18, 24, 15, 25, 15, 26, 27, 28, 29, 30, 31, 32, 33, 34, 19, 35 }, order { single, single, single, single, double, double, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 11, lbottom 14, right 16, rtop 2, rbottom 31, parity any, type planar }, planar { left 10, ltop 5, lbottom 24, right 18, rtop 35, rbottom 19, parity opposite, type planar } }, 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 { { -46926, 10, -4 }, { -7809, 10, -4 }, { -52588, 10, -4 }, { -2672, 10, -4 }, { 38875, 10, -4 }, { -2991, 10, -3 }, { 48628, 10, -4 }, { 42599, 10, -4 }, { -60549, 10, -4 }, { 24634, 10, -4 }, { -44344, 10, -4 }, { 62107, 10, -4 }, { 56079, 10, -4 }, { -26075, 10, -4 }, { 65833, 10, -4 }, { -21159, 10, -4 }, { -61685, 10, -4 }, { 14452, 10, -4 }, { 51, 10, -3 }, { 4591, 10, -3 }, { 35375, 10, -4 }, { -66933, 10, -4 }, { -63678, 10, -4 }, { 22684, 10, -4 }, { 69704, 10, -4 }, { 5899, 10, -3 }, { -31615, 10, -4 }, { -15409, 10, -4 }, { -28353, 10, -4 }, { 76329, 10, -4 }, { -23625, 10, -4 }, { -55212, 10, -4 }, { -58413, 10, -4 }, { -71991, 10, -4 }, { 15807, 10, -4 } }, y { { -5552, 10, -4 }, { 4269, 10, -4 }, { 15163, 10, -4 }, { -13013, 10, -4 }, { -3142, 10, -4 }, { 10682, 10, -4 }, { -12637, 10, -4 }, { 93, 10, -2 }, { -9792, 10, -4 }, { -6253, 10, -4 }, { 722, 10, -3 }, { -9692, 10, -4 }, { 12246, 10, -4 }, { 2462, 10, -3 }, { 275, 10, -3 }, { 1723, 10, -4 }, { -24133, 10, -4 }, { 187, 10, -4 }, { -3946, 10, -4 }, { -2239, 10, -3 }, { 17069, 10, -4 }, { -3355, 10, -4 }, { -9077, 10, -4 }, { -14495, 10, -4 }, { -17085, 10, -4 }, { 21949, 10, -4 }, { 31972, 10, -4 }, { 26632, 10, -4 }, { 26264, 10, -4 }, { 5047, 10, -4 }, { -8349, 10, -4 }, { -30665, 10, -4 }, { -25038, 10, -4 }, { -27705, 10, -4 }, { 829, 10, -3 } }, z { { 215, 10, -3 }, { 6418, 10, -4 }, { -6087, 10, -4 }, { -8309, 10, -4 }, { -1565, 10, -4 }, { -109, 10, -4 }, { -4605, 10, -4 }, { 3524, 10, -4 }, { 942, 10, -4 }, { -373, 10, -3 }, { -174, 10, -3 }, { -2556, 10, -4 }, { 5574, 10, -4 }, { -4166, 10, -4 }, { 2532, 10, -4 }, { 4687, 10, -4 }, { 5655, 10, -4 }, { 215, 10, -3 }, { -766, 10, -4 }, { -8568, 10, -4 }, { 5843, 10, -4 }, { 7096, 10, -4 }, { -9534, 10, -4 }, { -10553, 10, -4 }, { -4922, 10, -4 }, { 9492, 10, -4 }, { 1766, 10, -4 }, { -2755, 10, -4 }, { -14751, 10, -4 }, { 4117, 10, -4 }, { 7791, 10, -4 }, { -289, 10, -4 }, { 16065, 10, -4 }, { 4866, 10, -4 }, { 9218, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0420A10900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 470623, 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 { 20297, 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 18339353167741110336", "11089746 13 15864070978994017484", "11287383 113 18342458140605042368", "11315181 36 16660652877183995505", "12091667 2 17385446501407732633", "12166972 35 18409735066945120160", "12236239 1 18113053822762193714", "12596602 18 18114176432650299960", "12616971 3 15123500419980415640", "12730499 353 17989209248695094286", "12916748 109 18412265030251693260", "13073987 5 17846221012539497440", "13288520 33 18408887343811660695", "1420 363 18343868818049622231", "14251718 22 18409448085339632162", "14251732 16 18411418440352069610", "14251764 18 17749106691440556632", "14461889 52 18338512045350847706", "14933364 13 18413672404940236632", "15716309 27 18060138756450416479", "15778101 99 18268432343819258089", "17844677 252 18413114943839222040", "18335252 98 18341617057212610450", "19433438 28 18412260627762755800", "19489759 90 17749109976257361017", "20645477 70 17703233906567681814", "21054139 6 17822008739746141259", "21150785 3 18041288737756881438", "21267235 1 18060427893996708982", "21315763 129 18408040685166823148", "21623969 137 17703516548915809695", "220451 1 17968099672796370643", "22896161 15 18410856602642372514", "23035841 295 11887953242293247612", "23081809 10 17095243592552551088", "23402539 116 18186238420740321933", "23559900 14 18408879646550271785", "23590187 156 18334575741450143072", "328311 84 18131357393278459926", "34797466 226 17561091341088921796", "351380 180 18334013878392908220", "3545911 37 18131069342743319668", "42788 4 18412825772502279632", "4325135 7 17988921189084872861", "474229 33 18342458153606508599", "5104073 3 18270683052030197099", "542803 24 14836403631658102888", "59755656 520 17894627054823595538", "7226269 152 7853581218751780559", "7495541 125 17775280590718407472" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36753, 10, -2 }, { 1899, 10, -2 }, { 19, 10, -1 }, { 75, 10, -2 }, { 128, 10, -2 }, { 15, 10, -2 }, { 0, 10, 0 }, { -417, 10, -2 }, { 109, 10, -2 }, { -271, 10, -2 }, { -9, 10, -2 }, { 3, 10, -2 }, { -1, 10, -2 }, { 145, 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 { 751175, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2105, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 54, 44, 41, 51, 53, 49, 29, 5, 11, 32, 16, 26, 34, 35, 3, 43, 20, 42, 37, 21, 12, 19, 13, 15, 47, 30, 38, 39, 33, 52, 2, 14, 4, 22, 46, 25, 7, 48, 10, 31, 23, 36, 40, 6, 28, 18, 45, 24, 17, 50, 27, 8, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.43", "10 -0.18", "11 0.71", "12 -0.15", "13 -0.15", "14 0.14", "15 -0.15", "16 -0.07", "18 -0.14", "19 0.71", "2 -0.23", "20 0.15", "21 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.57", "30 0.15", "31 0.15", "35 0.15", "4 -0.57", "5 0.03", "6 -0.12", "7 -0.15", "8 -0.15", "9 0.28" } }, { 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 { 7, 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 { "4", "1 14 hydrophobe", "1 3 acceptor", "1 4 acceptor", "6 5 7 8 12 13 15 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 1, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }