PC-Compounds ::= { { id { id cid 69594373 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15 }, aid2 { 3, 13, 13, 4, 7, 16, 6, 17, 6, 8, 9, 18, 19, 20, 21, 10, 22, 11, 23, 12, 24, 12, 25, 26, 14, 15, 27, 28, 29 }, order { single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 7, below 16, parity any, type tetrahedral }, planar { left 4, ltop 3, lbottom 17, right 6, rtop 5, rbottom 18, 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 }, conformers { { x { { 23152, 10, -4 }, { 38361, 10, -4 }, { 1461, 10, -3 }, { 448, 10, -4 }, { -22922, 10, -4 }, { -8959, 10, -4 }, { 18474, 10, -4 }, { -28446, 10, -4 }, { -30626, 10, -4 }, { -41676, 10, -4 }, { -43855, 10, -4 }, { -4938, 10, -3 }, { 34697, 10, -4 }, { 42167, 10, -4 }, { 53954, 10, -4 }, { 15607, 10, -4 }, { -1718, 10, -4 }, { -6331, 10, -4 }, { 18053, 10, -4 }, { 28776, 10, -4 }, { 11888, 10, -4 }, { -22898, 10, -4 }, { -26483, 10, -4 }, { -45999, 10, -4 }, { -49856, 10, -4 }, { -59684, 10, -4 }, { 37959, 10, -4 }, { 59435, 10, -4 }, { 58424, 10, -4 } }, y { { -1817, 10, -4 }, { -51, 10, -4 }, { -983, 10, -3 }, { -7438, 10, -4 }, { 401, 10, -4 }, { -2198, 10, -4 }, { -24474, 10, -4 }, { -6171, 10, -4 }, { 9435, 10, -4 }, { -371, 10, -3 }, { 11897, 10, -4 }, { 5324, 10, -4 }, { 2365, 10, -4 }, { 10458, 10, -4 }, { 1581, 10, -3 }, { -7047, 10, -4 }, { -9968, 10, -4 }, { 52, 10, -3 }, { -27548, 10, -4 }, { -26153, 10, -4 }, { -31017, 10, -4 }, { -13437, 10, -4 }, { 14657, 10, -4 }, { -8861, 10, -4 }, { 18932, 10, -4 }, { 7234, 10, -4 }, { 11971, 10, -4 }, { 21752, 10, -4 }, { 14479, 10, -4 } }, z { { 493, 10, -3 }, { -12377, 10, -4 }, { -3191, 10, -4 }, { 1199, 10, -4 }, { -2942, 10, -4 }, { -6819, 10, -4 }, { -158, 10, -3 }, { 8052, 10, -4 }, { -1026, 10, -3 }, { 11727, 10, -4 }, { -6587, 10, -4 }, { 4407, 10, -4 }, { -985, 10, -4 }, { 8864, 10, -4 }, { 5562, 10, -4 }, { -13764, 10, -4 }, { 11539, 10, -4 }, { -17018, 10, -4 }, { 8934, 10, -4 }, { -4899, 10, -4 }, { -7385, 10, -4 }, { 13915, 10, -4 }, { -1885, 10, -3 }, { 20256, 10, -4 }, { -12285, 10, -4 }, { 726, 10, -3 }, { 18741, 10, -4 }, { 12799, 10, -4 }, { -4228, 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 "0425ED0500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 327015, 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 { 15223, 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 { "100836 57 18341050809088250672", "11128504 68 16200430286318600736", "11543360 7 15123502648930921474", "12363563 72 8718551652892617754", "12403259 118 17821725069766536908", "12555020 224 8718825371470141729", "13214271 11 18260544545937226039", "13237642 15 18186807984732389083", "13631057 29 17843669196444668775", "13690532 89 10809340040188909688", "13955234 65 18341334371124181538", "14123255 52 18342452655900371278", "1420 369 12540690405780652384", "14341114 328 16805326608503188340", "14366163 111 16630807716374428656", "15375358 24 18113900446720927459", "17834072 33 16271921640484538789", "17862501 102 14779264224080941593", "18186145 218 18131355223976862902", "18222031 100 11097849697174469898", "18785283 64 18044388350903561685", "19050596 39 16515686653843543925", "19784866 170 18260829293483837276", "19784866 34 18130782386892662234", "20279233 1 18113904827687952043", "20325693 3 14117801327952379601", "20369508 70 10663816352312098534", "20432913 95 12829202265525460896", "204376 136 18342454867655742734", "20645477 56 18410853287143761566", "20645477 70 18198621034487703583", "20871999 31 16199576004406694583", "21065199 12 18041279868338197979", "21728266 224 16081370808361645619", "22646028 1 12973603335082305409", "22854114 59 18408887347204651937", "22926399 37 17989486316586771569", "22943178 12 18041844982965991279", "22959321 60 18259985976428401259", "231179 274 18343300362227494444", "23402539 116 17022899090715753259", "23402655 69 17060338556836938140", "23557571 272 17531815636306116735", "23559900 14 17678183697864174031", "23590187 198 14056716846547370425", "2916195 48 18129935814737546744", "351380 3 12107779705746360896", "3545911 37 18335144167560869295", "42 15 14201396075329333956", "449060 50 18410857655157227927", "474 4 18201999984101359872", "5104073 3 18115029585280934481", "542803 24 16917069953901443633", "543368 44 16845567664548596105", "573450 72 15647052664302226141", "633830 44 17488755467081383159", "90127 26 18271816657514458949", "960060 61 13901913314907730892" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29695, 10, -2 }, { 1191, 10, -2 }, { 16, 10, -1 }, { 107, 10, -2 }, { 343, 10, -2 }, { 6, 10, -1 }, { 0, 10, 0 }, { -619, 10, -2 }, { -201, 10, -2 }, { 138, 10, -2 }, { 3, 10, -2 }, { -33, 10, -2 }, { -1, 10, -1 }, { 12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 604736, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1721, 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, 84, 74, 62, 38, 85, 63, 16, 76, 35, 19, 86, 75, 50, 90, 18, 64, 5, 87, 8, 73, 15, 25, 60, 30, 49, 68, 88, 78, 55, 93, 2, 46, 66, 57, 79, 70, 52, 91, 65, 82, 21, 92, 10, 80, 61, 43, 77, 36, 17, 67, 34, 83, 95, 22, 31, 94, 39, 45, 40, 23, 53, 6, 11, 12, 48, 33, 24, 81, 69, 56, 59, 29, 20, 14, 72, 4, 28, 44, 58, 27, 42, 41, 26, 51, 54, 3, 89, 32, 47, 7, 71, 13, 37, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.43", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.71", "14 -0.14", "15 -0.3", "17 0.15", "18 0.15", "2 -0.57", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.42", "4 -0.29", "5 0.03", "6 -0.18", "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 { 5, 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 { "3", "1 15 hydrophobe", "1 2 acceptor", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }