PC-Compounds ::= { { id { id cid 60641224 }, 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 }, element { s, o, o, n, n, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 7, 15, 11, 17, 13, 18, 7, 8, 9, 16, 25, 7, 10, 12, 9, 15, 19, 20, 11, 21, 13, 14, 22, 14, 23, 24, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, 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, 30, 31, 32, 33, 34 }, conformers { { x { { 15764, 10, -4 }, { -26851, 10, -4 }, { -44776, 10, -4 }, { 19583, 10, -4 }, { 47293, 10, -4 }, { -3895, 10, -4 }, { 103, 10, -2 }, { 31975, 10, -4 }, { 43981, 10, -4 }, { -8625, 10, -4 }, { -22352, 10, -4 }, { -12892, 10, -4 }, { -31348, 10, -4 }, { -26618, 10, -4 }, { 31927, 10, -4 }, { 5909, 10, -3 }, { -29271, 10, -4 }, { -53284, 10, -4 }, { 42202, 10, -4 }, { 52519, 10, -4 }, { -1748, 10, -4 }, { -9868, 10, -4 }, { -33018, 10, -4 }, { 40311, 10, -4 }, { 49121, 10, -4 }, { 57453, 10, -4 }, { 61383, 10, -4 }, { 67844, 10, -4 }, { -32878, 10, -4 }, { -36921, 10, -4 }, { -20026, 10, -4 }, { -52218, 10, -4 }, { -51842, 10, -4 }, { -63603, 10, -4 } }, y { { 23385, 10, -4 }, { -22426, 10, -4 }, { -1215, 10, -4 }, { 78, 10, -4 }, { -1252, 10, -3 }, { 5904, 10, -4 }, { 8429, 10, -4 }, { 5835, 10, -4 }, { -1817, 10, -4 }, { -7174, 10, -4 }, { -9611, 10, -4 }, { 16548, 10, -4 }, { 1032, 10, -4 }, { 14111, 10, -4 }, { 18441, 10, -4 }, { -19754, 10, -4 }, { -29458, 10, -4 }, { 10214, 10, -4 }, { -6172, 10, -4 }, { 5008, 10, -4 }, { -15592, 10, -4 }, { 26961, 10, -4 }, { 22857, 10, -4 }, { 24803, 10, -4 }, { -8423, 10, -4 }, { -24511, 10, -4 }, { -27697, 10, -4 }, { -13208, 10, -4 }, { -39476, 10, -4 }, { -24361, 10, -4 }, { -30402, 10, -4 }, { 15498, 10, -4 }, { 1682, 10, -3 }, { 6579, 10, -4 } }, z { { 6549, 10, -4 }, { -294, 10, -3 }, { -1762, 10, -4 }, { -3958, 10, -4 }, { 366, 10, -3 }, { -344, 10, -4 }, { 152, 10, -4 }, { -1944, 10, -4 }, { -5852, 10, -4 }, { -1413, 10, -4 }, { -1892, 10, -4 }, { 246, 10, -4 }, { -1303, 10, -4 }, { -235, 10, -4 }, { 3649, 10, -4 }, { -737, 10, -4 }, { 9231, 10, -4 }, { -1104, 10, -4 }, { -15769, 10, -4 }, { -6861, 10, -4 }, { -1862, 10, -4 }, { 806, 10, -4 }, { 21, 10, -3 }, { 6113, 10, -4 }, { 12821, 10, -4 }, { -10462, 10, -4 }, { 6437, 10, -4 }, { -1387, 10, -4 }, { 6741, 10, -4 }, { 15174, 10, -4 }, { 15015, 10, -4 }, { 8431, 10, -4 }, { -9721, 10, -4 }, { -1582, 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 "039D4FC800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 59088, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35526, 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 { "11405975 8 18341333378585140504", "12555020 224 18410002231063959527", "12596602 18 13830121772402559558", "12633257 1 18272099278878133666", "13140716 1 18341617061343839769", "13288520 33 18340487772823825564", "13296908 3 18267866270838445829", "13862211 1 18342736308667931855", "14115302 16 18261119585838769196", "14420673 8 18338239245965740906", "14866123 147 17695637247038563536", "15042514 8 18334862762073846651", "15099037 51 18412825759559492101", "15196674 1 18339923817541978357", "15352361 1 18341050727515501126", "17492 89 18265615574942645202", "17804303 29 18411703192199189429", "17859628 97 18408883997247050146", "18186145 218 17822842190707303180", "19141452 34 18411981381810514959", "200 152 17418091035811680077", "20281475 54 18337113457616726100", "20286276 3 18191311678463956945", "20403669 9 18271811173036544086", "20645477 70 17989208174383337580", "21065198 57 18340205309793841537", "21267235 1 18411144605958706606", "221490 88 18338240491589957816", "23402539 116 18201994409524090021", "23559900 14 18411696621363560624", "3004659 81 18261397703116268918", "314173 41 18411422787386558822", "335352 9 18411981330318614285", "4214541 1 18410856555360899956", "4921388 177 16515974773277320795", "5104073 3 18272091646705438104", "559249 180 18191864531360884346", "58051976 100 18408323297934924774", "59755656 520 18334572435406967895", "633830 44 16877943883839834884", "77779 3 18338517555092150804", "8809292 202 18409451422555568859", "9709674 26 18266176321403283147" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35258, 10, -2 }, { 1108, 10, -2 }, { 269, 10, -2 }, { 73, 10, -2 }, { 631, 10, -2 }, { 118, 10, -2 }, { -7, 10, -2 }, { 448, 10, -2 }, { 51, 10, -2 }, { -9, 10, -2 }, { -69, 10, -2 }, { 4, 10, -2 }, { 7, 10, -2 }, { 64, 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 { 729083, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2055, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 35, 24, 32, 4, 27, 31, 36, 12, 3, 26, 30, 10, 17, 2, 34, 22, 21, 15, 6, 8, 37, 29, 9, 18, 33, 5, 23, 13, 7, 14, 11, 19, 16, 28, 25, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 -0.15", "11 0.08", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.11", "16 0.27", "17 0.28", "18 0.28", "2 -0.36", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.36", "3 -0.36", "4 -0.57", "5 -0.9", "6 0.05", "7 0.33", "8 0.05", "9 0.45" } }, { 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 { 5, 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 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "5 1 4 7 8 15 rings", "6 6 10 11 12 13 14 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 1 } } }