PC-Compounds ::= { { id { id cid 23844155 }, 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 }, element { f, o, o, n, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 14, 14, 14, 15, 15, 15 }, aid2 { 13, 8, 14, 11, 15, 6, 23, 24, 6, 7, 16, 17, 9, 18, 8, 10, 12, 19, 20, 21, 11, 22, 13, 13, 25, 26, 27, 28, 29, 30, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 5, bottom 9, below 18, parity any, type tetrahedral } }, 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 }, conformers { { x { { 34083, 10, -4 }, { -9908, 10, -4 }, { 25964, 10, -4 }, { -40449, 10, -4 }, { -19735, 10, -4 }, { -26727, 10, -4 }, { -5351, 10, -4 }, { -1139, 10, -4 }, { -27282, 10, -4 }, { 3759, 10, -4 }, { 17083, 10, -4 }, { 12185, 10, -4 }, { 21296, 10, -4 }, { -4748, 10, -4 }, { 2097, 10, -3 }, { -25544, 10, -4 }, { -19821, 10, -4 }, { -21523, 10, -4 }, { -32268, 10, -4 }, { -17246, 10, -4 }, { -3275, 10, -3 }, { 3, 10, -3 }, { -44926, 10, -4 }, { -40282, 10, -4 }, { 16179, 10, -4 }, { -13077, 10, -4 }, { 2811, 10, -4 }, { -1116, 10, -4 }, { 29372, 10, -4 }, { 1739, 10, -3 }, { 13396, 10, -4 } }, y { { -7842, 10, -4 }, { -23712, 10, -4 }, { 18027, 10, -4 }, { 14684, 10, -4 }, { 2706, 10, -4 }, { 12124, 10, -4 }, { -236, 10, -4 }, { -13312, 10, -4 }, { 632, 10, -3 }, { 10293, 10, -4 }, { 7745, 10, -4 }, { -1586, 10, -3 }, { -5332, 10, -4 }, { -36745, 10, -4 }, { 31139, 10, -4 }, { -6556, 10, -4 }, { 7201, 10, -4 }, { 2176, 10, -3 }, { -3439, 10, -4 }, { 5044, 10, -4 }, { 12983, 10, -4 }, { 20252, 10, -4 }, { 21353, 10, -4 }, { 19068, 10, -4 }, { -25739, 10, -4 }, { -43775, 10, -4 }, { -39657, 10, -4 }, { -37657, 10, -4 }, { 38071, 10, -4 }, { 32122, 10, -4 }, { 34094, 10, -4 } }, z { { -5109, 10, -4 }, { 2871, 10, -4 }, { -378, 10, -4 }, { 254, 10, -3 }, { 8037, 10, -4 }, { -1935, 10, -4 }, { 451, 10, -3 }, { 2095, 10, -4 }, { -16069, 10, -4 }, { 3678, 10, -4 }, { 43, 10, -3 }, { -115, 10, -3 }, { -1983, 10, -4 }, { 25, 10, -3 }, { 2213, 10, -4 }, { 8948, 10, -4 }, { 18065, 10, -4 }, { -2355, 10, -4 }, { -16202, 10, -4 }, { -20253, 10, -4 }, { -2284, 10, -3 }, { 5797, 10, -4 }, { -3735, 10, -4 }, { 11739, 10, -4 }, { -3154, 10, -4 }, { 1305, 10, -4 }, { 7623, 10, -4 }, { -10043, 10, -4 }, { 1087, 10, -4 }, { 12518, 10, -4 }, { -5128, 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 "016BD53B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 44787, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "1 1 18336264527155098327", "10967382 1 18194688068277637778", "11206711 2 17835807765176955748", "11471102 20 18193275187673382757", "12138202 97 18191011498894129260", "12423570 1 11633477365754243264", "12730499 353 18189333481891211541", "13380535 21 18195262224022338848", "13380535 76 18341322405244346792", "13380536 305 18411139091183827320", "14614273 12 17906452482351623448", "14911166 2 18340217284563277830", "15279308 100 18409738382479998580", "15490181 7 18261954140912981859", "16945 1 18338232652741827650", "18186145 218 18412257307605394957", "193761 8 18195532708246271866", "20510252 161 17478054220987690272", "21041028 32 17400643719008591025", "21501502 16 18266176326019912842", "21524375 3 18259981600015021345", "21639500 275 18336816494914080157", "2334 1 18266742565638708186", "23388829 49 17617645567065476730", "23402539 116 18128248979185295918", "23558518 356 17973160926940968744", "23559900 14 18342187657430915422", "23598291 2 17626655004440595637", "238 59 17828446268825873397", "25 1 18191025603856873085", "2748010 2 18268721686922184650", "3060560 45 18338510820762571239", "3250762 1 18196097857244041198", "589210 1 18194401315028713322", "7832392 63 17692813683967456025", "81228 2 17827642779007648763", "8272917 22 18053672369938441057" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2847, 10, -1 }, { 478, 10, -2 }, { 346, 10, -2 }, { 88, 10, -2 }, { 174, 10, -2 }, { 195, 10, -2 }, { -23, 10, -2 }, { -326, 10, -2 }, { -75, 10, -2 }, { -71, 10, -2 }, { 2, 10, -1 }, { 55, 10, -2 }, { -13, 10, -2 }, { 34, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 581064, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1683, 10, -1 } } } } }, 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 { 1, 14, 32, 27, 21, 30, 29, 12, 8, 26, 20, 7, 11, 10, 24, 13, 3, 17, 33, 19, 31, 6, 23, 9, 28, 34, 4, 22, 2, 25, 16, 5, 18, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.19", "10 -0.15", "11 0.08", "12 -0.15", "13 0.19", "14 0.28", "15 0.28", "2 -0.36", "22 0.15", "23 0.36", "24 0.36", "25 0.15", "3 -0.36", "4 -0.99", "5 0.14", "6 0.27", "7 -0.14", "8 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }