PC-Compounds ::= { { id { id cid 66605292 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 18, 19, 20 }, aid2 { 15, 29, 16, 30, 17, 31, 19, 32, 8, 8, 10, 12, 9, 11, 13, 14, 14, 21, 15, 22, 16, 23, 18, 24, 20, 25, 26, 17, 19, 18, 27, 20, 28 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, double, double, single, single, single, single } }, stereo { planar { left 9, ltop 7, lbottom 21, right 14, rtop 8, rbottom 26, parity any, 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 }, conformers { { x { { 5905, 10, -3 }, { -60249, 10, -4 }, { 60463, 10, -4 }, { -62543, 10, -4 }, { 12143, 10, -4 }, { 24752, 10, -4 }, { -25593, 10, -4 }, { 11977, 10, -4 }, { -12632, 10, -4 }, { 3606, 10, -3 }, { -36872, 10, -4 }, { 25463, 10, -4 }, { -26747, 10, -4 }, { -677, 10, -4 }, { 48078, 10, -4 }, { -49305, 10, -4 }, { 48788, 10, -4 }, { 37481, 10, -4 }, { -50459, 10, -4 }, { -39179, 10, -4 }, { -12938, 10, -4 }, { 35544, 10, -4 }, { -3602, 10, -3 }, { 17018, 10, -4 }, { -18293, 10, -4 }, { -44, 10, -4 }, { 37921, 10, -4 }, { -39949, 10, -4 }, { 56695, 10, -4 }, { -57561, 10, -4 }, { 59066, 10, -4 }, { -61417, 10, -4 } }, y { { -10198, 10, -4 }, { -12476, 10, -4 }, { 16948, 10, -4 }, { 15155, 10, -4 }, { -22924, 10, -4 }, { -3638, 10, -4 }, { -3135, 10, -4 }, { -10949, 10, -4 }, { -9505, 10, -4 }, { -10381, 10, -4 }, { -10895, 10, -4 }, { 9983, 10, -4 }, { 10729, 10, -4 }, { -3303, 10, -4 }, { -3503, 10, -4 }, { -4792, 10, -4 }, { 10117, 10, -4 }, { 1686, 10, -3 }, { 9073, 10, -4 }, { 16832, 10, -4 }, { -2009, 10, -3 }, { -2099, 10, -3 }, { -21711, 10, -4 }, { 15538, 10, -4 }, { 17156, 10, -4 }, { 7075, 10, -4 }, { 27452, 10, -4 }, { 27639, 10, -4 }, { -19516, 10, -4 }, { -21817, 10, -4 }, { 26244, 10, -4 }, { 2476, 10, -3 } }, z { { -8579, 10, -4 }, { -524, 10, -3 }, { -2754, 10, -4 }, { -3224, 10, -4 }, { 6653, 10, -4 }, { 2234, 10, -4 }, { 1692, 10, -4 }, { 403, 10, -3 }, { 3417, 10, -4 }, { -2376, 10, -4 }, { -98, 10, -3 }, { 5156, 10, -4 }, { 2705, 10, -4 }, { 2216, 10, -4 }, { -4065, 10, -4 }, { -2637, 10, -4 }, { -1141, 10, -4 }, { 347, 10, -3 }, { -1625, 10, -4 }, { 1046, 10, -4 }, { 5909, 10, -4 }, { -471, 10, -3 }, { -1794, 10, -4 }, { 912, 10, -3 }, { 4982, 10, -4 }, { -781, 10, -4 }, { 5861, 10, -4 }, { 1906, 10, -4 }, { -10069, 10, -4 }, { -5584, 10, -4 }, { -255, 10, -4 }, { -2185, 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 "03F850EC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 589287, 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 { 35531, 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 { "10595046 47 18412543202235198403", "12107183 9 17618784656932352267", "12166972 35 18408046229421093061", "12236239 1 18342175570206033919", "12730499 353 18336273383335880746", "12916748 109 18409169934894397042", "13533116 47 17023456448563655818", "13668630 136 16558758922835338220", "14251718 22 18341894108314678631", "14251764 18 18187359940118100282", "14528608 73 18410008844838639895", "14933364 13 18411704287832399265", "15183329 4 18343308024686527330", "15196674 1 18411418410097680313", "15475509 35 12390968753188079092", "15778101 99 18341898442622748993", "17834072 33 18343862225364506799", "17844677 252 18343027696049632713", "200 152 17704072893277607683", "20281389 69 17894346661687649557", "20645477 70 18060145310739413030", "21267235 1 18411422843432325051", "22061861 79 17060342907243170468", "221357 26 18273213097132098216", "22224240 67 8574418795985931702", "22289505 5 18343301440565212924", "23402539 116 18343015593174417823", "23402655 69 18343584057892253142", "23559900 14 18271517684931116809", "29717793 49 17489594428902551476", "300161 21 17968089799151814475", "3004659 81 18411139109234050058", "335352 9 18409171009549097526", "34797466 226 17846225495921053364", "351380 180 18412545426822600832", "351380 3 11455893550666960500", "3545911 37 18335140869526944427", "4073 2 18113904895996245538", "4214541 1 18413389826251759537", "4325135 7 18412823621071830799", "474 4 17894915160717484281", "4990 188 18202569462468283550", "5104073 3 18114464462037229203", "542803 24 17385724690396780167", "59755656 215 18409733928588610118", "59755656 520 17748542653811468170", "633830 44 18335415803205549622", "67856867 119 18263070046410042339", "7495541 125 16773511182722561690" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38224, 10, -2 }, { 161, 10, -1 }, { 189, 10, -2 }, { 72, 10, -2 }, { 267, 10, -2 }, { 16, 10, -2 }, { -1, 10, -2 }, { 405, 10, -2 }, { 37, 10, -1 }, { -2, 10, -1 }, { -11, 10, -2 }, { -2, 10, -1 }, { -6, 10, -2 }, { 12, 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 { 829075, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2085, 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, 39, 31, 14, 43, 15, 25, 29, 35, 9, 38, 42, 5, 30, 6, 23, 10, 20, 28, 33, 8, 37, 40, 7, 36, 16, 27, 24, 2, 32, 21, 41, 17, 44, 26, 11, 12, 45, 34, 3, 22, 47, 4, 18, 46, 13, 48, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.53", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.14", "15 0.08", "16 0.08", "17 0.08", "18 -0.15", "19 0.08", "2 -0.53", "20 -0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.53", "30 0.45", "31 0.45", "32 0.45", "4 -0.53", "5 -0.57", "6 0.09", "7 0.03", "8 0.47", "9 -0.18" } }, { 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 { 3, 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 1 donor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 6 10 12 15 17 18 rings", "6 7 11 13 16 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 264 } } }