PC-Compounds ::= { { id { id cid 925366 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19 }, aid2 { 3, 10, 10, 14, 14, 17, 19, 6, 9, 10, 8, 12, 8, 11, 13, 20, 11, 21, 22, 23, 24, 25, 26, 27, 28, 15, 16, 17, 18, 29, 30, 19, 31, 32 }, order { single, single, double, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { -1904, 10, -4 }, { 4728, 10, -4 }, { 12099, 10, -4 }, { 52432, 10, -4 }, { -19522, 10, -4 }, { -24714, 10, -4 }, { -47017, 10, -4 }, { -38463, 10, -4 }, { -28075, 10, -4 }, { -532, 10, -3 }, { -41822, 10, -4 }, { -15855, 10, -4 }, { -61715, 10, -4 }, { 15262, 10, -4 }, { 28835, 10, -4 }, { 31741, 10, -4 }, { 39433, 10, -4 }, { 44994, 10, -4 }, { 54881, 10, -4 }, { -4257, 10, -3 }, { -24323, 10, -4 }, { -48381, 10, -4 }, { -21704, 10, -4 }, { -9421, 10, -4 }, { -9759, 10, -4 }, { -6495, 10, -3 }, { -64358, 10, -4 }, { -6734, 10, -3 }, { 23902, 10, -4 }, { 38009, 10, -4 }, { 47507, 10, -4 }, { 65374, 10, -4 } }, y { { 17825, 10, -4 }, { -2979, 10, -4 }, { 18066, 10, -4 }, { 5945, 10, -4 }, { 2507, 10, -4 }, { -10065, 10, -4 }, { -1976, 10, -4 }, { -12307, 10, -4 }, { 12837, 10, -4 }, { 5088, 10, -4 }, { 10595, 10, -4 }, { -21376, 10, -4 }, { -4366, 10, -4 }, { 5439, 10, -4 }, { 907, 10, -4 }, { -12308, 10, -4 }, { 9565, 10, -4 }, { -16411, 10, -4 }, { -6984, 10, -4 }, { -22094, 10, -4 }, { 22715, 10, -4 }, { 18713, 10, -4 }, { -29989, 10, -4 }, { -18506, 10, -4 }, { -24809, 10, -4 }, { -11539, 10, -4 }, { -8284, 10, -4 }, { 4875, 10, -4 }, { -19621, 10, -4 }, { 20034, 10, -4 }, { -26665, 10, -4 }, { -9678, 10, -4 } }, z { { -3672, 10, -4 }, { 1317, 10, -4 }, { -3795, 10, -4 }, { -1048, 10, -4 }, { 107, 10, -4 }, { -2987, 10, -4 }, { 1581, 10, -4 }, { -225, 10, -3 }, { 3938, 10, -4 }, { -579, 10, -4 }, { 4675, 10, -4 }, { -713, 10, -3 }, { 2371, 10, -4 }, { -767, 10, -4 }, { 258, 10, -4 }, { 3428, 10, -4 }, { -1867, 10, -4 }, { 4364, 10, -4 }, { 2054, 10, -4 }, { -462, 10, -3 }, { 6503, 10, -4 }, { 771, 10, -3 }, { -10562, 10, -4 }, { -15513, 10, -4 }, { 129, 10, -3 }, { -5248, 10, -4 }, { 12242, 10, -4 }, { 657, 10, -4 }, { 5219, 10, -4 }, { -4378, 10, -4 }, { 6823, 10, -4 }, { 2659, 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 "000E1EB600000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 462593, 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 { 25373, 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 { "10616163 171 18341895246449993926", "10968037 39 18335422386894230374", "12107183 9 17691408507942946496", "12236239 1 18408324384777843921", "12251169 10 18342739632498014573", "12553582 1 18335404769228629906", "13167823 11 18410572881629907138", "13288520 33 18410575085253942133", "13533116 47 14189308014592324756", "13551218 46 18340769243374167799", "13685833 64 18187088364661322259", "13690532 89 18409449185199406433", "13862211 1 18409727352719256115", "14251764 18 18342462556432835419", "15042514 8 18269557311981941559", "15196674 1 18410292488742283906", "15242433 33 18409730677255844014", "17804303 29 18273495693142433969", "17834072 33 18410856581362695304", "1813 80 17603874364468598934", "19141452 34 18342454872019295007", "19489759 90 16415763011895397403", "200 152 18411980260570985993", "20281475 54 18409725192556168372", "20612939 158 17822299027921708436", "20645477 70 18335138649034568842", "21033648 29 14692282885757559546", "21267235 1 18409737244208202418", "23175994 123 16515689948547859469", "23402539 116 18060413617304040077", "23559900 14 18130217271901424512", "239999 70 18272657836066688886", "2871803 45 18040432162274643426", "300161 21 18412819201175968984", "3004659 81 18333452015519633646", "335352 9 18411418428126531565", "34797466 226 17274549823139540420", "350125 39 18412546501139671769", "351380 3 18260827077455104314", "3545911 37 18413109472161273328", "4073 2 18041003998420591490", "42 15 18411139129848997961", "4214541 1 18411699859320476353", "4325135 7 18260832614205785404", "4340502 62 13901913332261498645", "4463277 17 18335421265950191405", "465052 167 18410580595138164614", "5104073 3 18412545422395512328", "542803 24 16917352540836879656", "559249 180 18336260133366618291", "59755656 520 12895349984575019461", "77779 3 18411419509915029280" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3702, 10, -1 }, { 1292, 10, -2 }, { 179, 10, -2 }, { 69, 10, -2 }, { 163, 10, -2 }, { 21, 10, -2 }, { 0, 10, 0 }, { 243, 10, -2 }, { -159, 10, -2 }, { 7, 10, -2 }, { 17, 10, -2 }, { -7, 10, -2 }, { 6, 10, -2 }, { -76, 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 { 816951, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 201, 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 "2012.02.08" }, value ivec { 5, 11, 4, 7, 10, 1, 3, 9, 8, 2, 6 } } } } }, 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 -0.02", "10 0.43", "11 -0.15", "12 0.14", "13 0.14", "14 0.46", "15 0.05", "16 -0.15", "17 0.16", "18 -0.15", "19 0.16", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "29 0.15", "3 -0.41", "30 0.15", "31 0.15", "32 0.15", "4 -0.62", "5 0.05", "6 -0.14", "7 -0.14", "8 -0.15", "9 -0.15" } }, { 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 { "5", "1 4 acceptor", "3 2 3 14 cation", "5 1 2 3 10 14 rings", "6 4 15 16 17 18 19 rings", "6 5 6 7 8 9 11 rings" } } }, count { heavy-atom 19, 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 } } }