PC-Compounds ::= { { id { id cid 2196 }, 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 }, element { o, o, o, n, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 16 }, aid2 { 8, 9, 15, 16, 6, 8, 9, 6, 7, 17, 18, 19, 20, 8, 21, 22, 10, 11, 12, 13, 23, 14, 24, 15, 25, 15, 26, 27, 28, 29 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 10236, 10, -4 }, { 12891, 10, -4 }, { -42114, 10, -4 }, { 21154, 10, -4 }, { 43108, 10, -4 }, { 34755, 10, -4 }, { 34096, 10, -4 }, { 20195, 10, -4 }, { 11009, 10, -4 }, { -291, 10, -3 }, { -10129, 10, -4 }, { -8791, 10, -4 }, { -23318, 10, -4 }, { -2198, 10, -3 }, { -29243, 10, -4 }, { -48958, 10, -4 }, { 52719, 10, -4 }, { 4508, 10, -3 }, { 35391, 10, -4 }, { 3748, 10, -3 }, { 34994, 10, -4 }, { 36064, 10, -4 }, { -5588, 10, -4 }, { -3213, 10, -4 }, { -28377, 10, -4 }, { -26542, 10, -4 }, { -50055, 10, -4 }, { -44227, 10, -4 }, { -59054, 10, -4 } }, y { { 18389, 10, -4 }, { -24503, 10, -4 }, { 5452, 10, -4 }, { -2669, 10, -4 }, { 5133, 10, -4 }, { -6463, 10, -4 }, { 1712, 10, -3 }, { 11491, 10, -4 }, { -12397, 10, -4 }, { -7719, 10, -4 }, { -4827, 10, -4 }, { -6207, 10, -4 }, { -395, 10, -4 }, { -1774, 10, -4 }, { 1132, 10, -4 }, { 8237, 10, -4 }, { 5939, 10, -4 }, { 4055, 10, -4 }, { -7633, 10, -4 }, { -15951, 10, -4 }, { 20887, 10, -4 }, { 25155, 10, -4 }, { -5983, 10, -4 }, { -8442, 10, -4 }, { 1683, 10, -4 }, { -602, 10, -4 }, { -765, 10, -4 }, { 16454, 10, -4 }, { 11552, 10, -4 } }, z { { 2252, 10, -4 }, { -1568, 10, -4 }, { 3455, 10, -4 }, { -522, 10, -4 }, { 1076, 10, -4 }, { -3815, 10, -4 }, { -1268, 10, -4 }, { 617, 10, -4 }, { -517, 10, -4 }, { 523, 10, -4 }, { -11028, 10, -4 }, { 13054, 10, -4 }, { -10041, 10, -4 }, { 14042, 10, -4 }, { 2493, 10, -4 }, { -875, 10, -3 }, { -4075, 10, -4 }, { 11814, 10, -4 }, { -14695, 10, -4 }, { 904, 10, -4 }, { -11505, 10, -4 }, { 5869, 10, -4 }, { -20835, 10, -4 }, { 22109, 10, -4 }, { -19408, 10, -4 }, { 23833, 10, -4 }, { -14893, 10, -4 }, { -14233, 10, -4 }, { -611, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000089400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 510709, 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 { "10465860 71 15554445227905676817", "10980938 120 18412545379440583182", "11031198 65 18408608049845088206", "11132069 177 17240203235802690647", "11471102 20 18411136918209878964", "11543360 7 18341883092261686831", "12119455 92 18260823804420888751", "12236239 1 17561082488306437910", "12251169 10 15719111374556819591", "124424 183 18040434391177897922", "13214271 11 18186802513002205967", "13581323 91 15068620495770610531", "14115302 16 16988555831804679519", "14252887 29 11602813580284069712", "14943859 89 18343864441456679715", "14993402 34 17632860827892069037", "15219456 202 18187089455166400843", "15342168 16 18190184666329851420", "15653759 3 17168145671613294904", "15775835 57 18201440310917756988", "16945 1 18340218409438676746", "1813 80 17555462726049485910", "18175812 5 17822296820123622134", "18186145 218 18272098222769865958", "18219364 16 18337122262030495506", "19049666 15 17678171594635303486", "19862831 5 17561363997658587799", "200 152 18060135444866763087", "20645476 183 17774996904118662055", "20645477 70 18343022146936276702", "20871999 31 14692577602371430265", "21119208 17 17704353268668915333", "22854114 59 18260268559606914117", "231179 274 18261107461135360900", "23402539 116 17385998490478079087", "23402655 69 18272369767407875781", "23557571 272 17531825622506162155", "23559900 14 17023475135671428522", "25 1 18409164415734879374", "3060560 45 18272088266883115726", "4072396 5 18335687313973912098", "474 4 18411701019030101120", "528886 8 18341891917876128554", "63268167 104 18201443609753177776", "77492 1 17561086886389976226", "8272917 22 18199192797871927231" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30668, 10, -2 }, { 799, 10, -2 }, { 163, 10, -2 }, { 107, 10, -2 }, { 263, 10, -2 }, { 17, 10, -2 }, { 14, 10, -2 }, { -328, 10, -2 }, { -99, 10, -2 }, { -123, 10, -2 }, { -6, 10, -2 }, { 84, 10, -2 }, { 1, 10, -1 }, { 39, 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 { 65151, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1718, 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, 10, 11, 7, 4, 9, 8, 5, 2, 6, 3, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.57", "10 0.09", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "16 0.28", "2 -0.57", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.36", "4 -0.42", "6 0.3", "7 0.06", "8 0.57", "9 0.54" } }, { 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 { 38, 10, -1 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "5 4 5 6 7 8 rings", "6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 16, 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 2 } } }