PC-Compounds ::= { { id { id cid 70691263 }, 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 }, element { f, f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15 }, aid2 { 9, 16, 11, 16, 18, 6, 7, 14, 8, 19, 9, 20, 10, 18, 10, 21, 12, 17, 13, 22, 15, 23, 17, 16, 24 }, order { single, single, double, single, triple, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, triple, double, 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 }, conformers { { x { { 3808, 10, -3 }, { -54254, 10, -4 }, { -334, 10, -2 }, { 52435, 10, -4 }, { 14066, 10, -4 }, { 22659, 10, -4 }, { 19274, 10, -4 }, { 36463, 10, -4 }, { 33077, 10, -4 }, { 41672, 10, -4 }, { -26123, 10, -4 }, { -31612, 10, -4 }, { -45461, 10, -4 }, { -77, 10, -4 }, { -53285, 10, -4 }, { -46826, 10, -4 }, { -11966, 10, -4 }, { 45278, 10, -4 }, { 18595, 10, -4 }, { 12708, 10, -4 }, { 52408, 10, -4 }, { -2543, 10, -3 }, { -50147, 10, -4 }, { -64096, 10, -4 } }, y { { -29702, 10, -4 }, { -15673, 10, -4 }, { -7094, 10, -4 }, { 2645, 10, -3 }, { -2529, 10, -4 }, { 8317, 10, -4 }, { -15373, 10, -4 }, { 632, 10, -3 }, { -1737, 10, -3 }, { -6523, 10, -4 }, { 3265, 10, -4 }, { 15065, 10, -4 }, { 16317, 10, -4 }, { -488, 10, -4 }, { 5876, 10, -4 }, { -5514, 10, -4 }, { 1226, 10, -4 }, { 17429, 10, -4 }, { 18343, 10, -4 }, { -2393, 10, -3 }, { -8244, 10, -4 }, { 23164, 10, -4 }, { 25411, 10, -4 }, { 6634, 10, -4 } }, z { { -3596, 10, -4 }, { 8145, 10, -4 }, { 3517, 10, -4 }, { 4452, 10, -4 }, { -672, 10, -4 }, { 1074, 10, -4 }, { -2248, 10, -4 }, { 1244, 10, -4 }, { -2078, 10, -4 }, { -333, 10, -4 }, { -1228, 10, -4 }, { -5979, 10, -4 }, { -5852, 10, -4 }, { -868, 10, -4 }, { -1046, 10, -4 }, { 3484, 10, -4 }, { -1033, 10, -4 }, { 3014, 10, -4 }, { 2299, 10, -4 }, { -3622, 10, -4 }, { -228, 10, -4 }, { -9713, 10, -4 }, { -9491, 10, -4 }, { -854, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436A9BF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 294934, 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 { 20298, 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 { "10835480 77 18409441475902610461", "10912923 1 17632577137176424795", "11287383 113 18408603668983610561", "11405975 8 18265333915381983217", "12107183 9 17622451540953475281", "12403259 415 18261110729842999637", "12507560 40 18409449176503964029", "12730499 353 18412270566612334930", "12769317 202 18200865284065477952", "13167823 11 18410853227135947823", "13675066 3 18260831488270108877", "13955234 65 18342736304674041394", "14341114 176 18410017615610491553", "146900 427 17917997217004299072", "15196674 1 18409729543394890893", "15961568 22 17603872238687401212", "16079462 125 18113885057974776437", "17834072 33 18342736321120401495", "17844677 252 18340212894874897749", "18186145 218 17822570504029534479", "200 152 17988355984553065637", "20645477 70 18271244915700049782", "21065198 57 18337390427077570399", "21065199 12 18408041797277983509", "21065201 7 17749107742979654275", "21452121 103 18409721851514762808", "23557571 272 17530964640144736588", "23559900 14 18266172821010471530", "239999 70 18342178822029631198", "245318 6 16954519500370155940", "312423 11 17774173296704933976", "33824 294 18409448085867380186", "3421961 26 18267019467140419394", "3545911 37 18410294722262486412", "4073 2 18113907069333813947", "4214541 1 18335984160554204677", "42630746 31 18343863321324816278", "449060 50 18410854382181275324", "5104073 3 18335140856410090625", "5281201 14 18335704897042559612", "542803 24 16917071066245316737", "633830 44 18337381643848643519", "77779 3 18410012104993059205", "90127 26 18261399901437923969", "9709674 26 18261118486696588259", "9971528 1 17967535644816805196" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34592, 10, -2 }, { 1368, 10, -2 }, { 229, 10, -2 }, { 7, 10, -1 }, { 714, 10, -2 }, { 2, 10, -1 }, { 0, 10, 0 }, { -247, 10, -2 }, { 115, 10, -2 }, { -306, 10, -2 }, { -2, 10, -2 }, { 25, 10, -2 }, { -1, 10, -2 }, { 153, 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 { 750191, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1879, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.19", "10 -0.15", "11 0.38", "12 -0.15", "13 -0.15", "14 -0.07", "15 -0.15", "16 0.5", "17 -0.07", "18 0.48", "19 0.15", "2 -0.19", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 -0.62", "4 -0.56", "5 0.07", "6 -0.15", "7 -0.15", "8 0.07", "9 0.19" } }, { 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 { 0, 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 3 acceptor", "1 4 acceptor", "6 3 11 12 13 15 16 rings", "6 5 6 7 8 9 10 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 } } }