PC-Compounds ::= { { id { id cid 73210 }, 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, 36, 37, 38, 39, 40 }, element { o, o, o, o, o, o, c, c, c, 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, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 10, 11, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 8, 13, 9, 21, 11, 23, 12, 24, 10, 28, 14, 8, 10, 14, 9, 11, 12, 12, 15, 16, 15, 25, 17, 18, 19, 26, 20, 27, 22, 29, 22, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, 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, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 9443, 10, -4 }, { -8493, 10, -4 }, { -35561, 10, -4 }, { -4473, 10, -3 }, { -27175, 10, -4 }, { -2143, 10, -4 }, { -8551, 10, -4 }, { -3903, 10, -4 }, { -12968, 10, -4 }, { -22266, 10, -4 }, { -26675, 10, -4 }, { -31312, 10, -4 }, { 18689, 10, -4 }, { 1227, 10, -4 }, { 15461, 10, -4 }, { 32744, 10, -4 }, { 42747, 10, -4 }, { 36102, 10, -4 }, { 56023, 10, -4 }, { 49377, 10, -4 }, { -6517, 10, -4 }, { 59337, 10, -4 }, { -39628, 10, -4 }, { -51231, 10, -4 }, { 22697, 10, -4 }, { 40552, 10, -4 }, { 28564, 10, -4 }, { -19962, 10, -4 }, { 63775, 10, -4 }, { 51964, 10, -4 }, { -291, 10, -3 }, { -15936, 10, -4 }, { 984, 10, -4 }, { 69672, 10, -4 }, { -31025, 10, -4 }, { -44634, 10, -4 }, { -46687, 10, -4 }, { -50321, 10, -4 }, { -61837, 10, -4 }, { -47043, 10, -4 } }, y { { -4817, 10, -4 }, { -25105, 10, -4 }, { -19966, 10, -4 }, { 5989, 10, -4 }, { 26849, 10, -4 }, { 34216, 10, -4 }, { 11493, 10, -4 }, { -164, 10, -3 }, { -12231, 10, -4 }, { 14138, 10, -4 }, { -9631, 10, -4 }, { 3526, 10, -4 }, { 5507, 10, -4 }, { 22467, 10, -4 }, { 18527, 10, -4 }, { 973, 10, -4 }, { 9035, 10, -4 }, { -11399, 10, -4 }, { 4752, 10, -4 }, { -15682, 10, -4 }, { -31691, 10, -4 }, { -7606, 10, -4 }, { -24374, 10, -4 }, { 6671, 10, -4 }, { 26569, 10, -4 }, { 18623, 10, -4 }, { -17867, 10, -4 }, { 33313, 10, -4 }, { 11014, 10, -4 }, { -25298, 10, -4 }, { -41816, 10, -4 }, { -32368, 10, -4 }, { -26434, 10, -4 }, { -10945, 10, -4 }, { -27979, 10, -4 }, { -16297, 10, -4 }, { -32629, 10, -4 }, { -2852, 10, -4 }, { 8715, 10, -4 }, { 14766, 10, -4 } }, z { { -624, 10, -4 }, { -1601, 10, -4 }, { -1724, 10, -4 }, { -835, 10, -4 }, { 164, 10, -4 }, { 766, 10, -4 }, { -212, 10, -4 }, { -661, 10, -4 }, { -1167, 10, -4 }, { -266, 10, -4 }, { -1224, 10, -4 }, { -774, 10, -4 }, { -191, 10, -4 }, { 334, 10, -4 }, { 333, 10, -4 }, { -125, 10, -4 }, { -5616, 10, -4 }, { 5427, 10, -4 }, { -5554, 10, -4 }, { 5489, 10, -4 }, { 10887, 10, -4 }, { -1, 10, -4 }, { -14656, 10, -4 }, { 1183, 10, -3 }, { 95, 10, -3 }, { -10236, 10, -4 }, { 9852, 10, -4 }, { 498, 10, -4 }, { -9873, 10, -4 }, { 9826, 10, -4 }, { 8884, 10, -4 }, { 1642, 10, -3 }, { 1688, 10, -3 }, { 41, 10, -4 }, { -20384, 10, -4 }, { -20087, 10, -4 }, { -13395, 10, -4 }, { 17149, 10, -4 }, { 10129, 10, -4 }, { 17892, 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 "00011DFA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1059273, 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 { 45718, 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 { "10062212 137 18342735251985008535", "10411042 1 18267583696819982719", "10616163 171 18410577293010024878", "10622 236 16838519975768105079", "10693767 8 17697294572272386063", "10906281 52 18269294450775624740", "1100329 8 18411422838689082025", "11045515 52 18040996228740896180", "11578080 2 17416677158426502944", "12107183 9 17687178691459540018", "12236239 1 17894634725497542084", "12553582 1 18408595985614113674", "12633257 1 18272095993291728553", "12788726 201 18339644417514825464", "13140716 1 18339930424008937825", "13540713 5 18055644056269641877", "13862211 1 18411416202790159391", "14790565 3 18266747878640685361", "14866123 147 18411420618244042843", "15196674 1 18411699928292907308", "15209289 33 18408603677774141587", "15420108 30 17913776020989877457", "16752209 62 18335968818530226770", "16945 1 17545604912974188721", "17492 89 17980756361771872503", "17804303 29 18343302599705287936", "19141452 34 18201722855573276991", "19591789 44 18408602539349130987", "20028762 73 18200875179775739919", "20510252 161 18270681935755807872", "20775438 99 16688192581143958695", "21236236 1 18341895216606424431", "21267235 1 18336274461625268650", "22950370 63 18410576205976577812", "23366157 5 17971469852256743844", "23402539 116 18342452651367975398", "23559900 14 18341046415447593760", "25147074 1 18197791088266456709", "2748010 2 17907018370806545317", "3004659 81 18259983769696341670", "3178227 256 18336563659496756953", "335352 9 18411698786296058005", "34934 24 18339921507482822759", "350125 39 18409169891934817481", "4214541 1 18410011005708479652", "5104073 3 18342457096732824368", "559249 180 18189611640941991210", "59755656 215 18268711619149799103", "7226269 152 17703232815118695561", "9709674 26 18123184872865629082" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45869, 10, -2 }, { 1114, 10, -2 }, { 319, 10, -2 }, { 86, 10, -2 }, { 939, 10, -2 }, { 9, 10, -2 }, { 2, 10, -2 }, { 241, 10, -2 }, { 22, 10, -2 }, { -217, 10, -2 }, { -16, 10, -2 }, { -5, 10, -1 }, { 38, 10, -2 }, { -124, 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 { 1007408, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2479, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 3, 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 { "31", "1 -0.16", "10 0.08", "11 0.08", "12 0.08", "13 0.05", "14 0.47", "15 -0.14", "16 0.03", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.28", "22 -0.15", "23 0.28", "24 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.15", "3 -0.36", "30 0.15", "34 0.15", "4 -0.36", "5 -0.53", "6 -0.57", "7 0.09", "8 0.08", "9 0.08" } }, { 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 { 4, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 1 7 8 13 14 15 rings", "6 16 17 18 19 20 22 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 24, 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 4 } } }