PC-Compounds ::= { { id { id cid 44528665 }, 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 }, element { s, s, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 20 }, aid2 { 3, 4, 6, 11, 10, 13, 15, 20, 26, 27, 19, 20, 19, 29, 30, 10, 12, 16, 14, 12, 17, 21, 15, 19, 15, 22, 18, 23, 18, 24, 25, 28 }, order { double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { -42971, 10, -4 }, { 12859, 10, -4 }, { -55136, 10, -4 }, { -3645, 10, -3 }, { 39105, 10, -4 }, { -45904, 10, -4 }, { 51487, 10, -4 }, { 41212, 10, -4 }, { -8344, 10, -4 }, { 5768, 10, -4 }, { -31298, 10, -4 }, { -17665, 10, -4 }, { 28356, 10, -4 }, { 14925, 10, -4 }, { 28016, 10, -4 }, { -12654, 10, -4 }, { -35607, 10, -4 }, { -26285, 10, -4 }, { 40399, 10, -4 }, { 50185, 10, -4 }, { -14332, 10, -4 }, { 12429, 10, -4 }, { -5536, 10, -4 }, { -46174, 10, -4 }, { -2964, 10, -3 }, { -55023, 10, -4 }, { -42239, 10, -4 }, { 59242, 10, -4 }, { 32971, 10, -4 }, { 50125, 10, -4 } }, y { { -1141, 10, -3 }, { -7598, 10, -4 }, { -9138, 10, -4 }, { -24421, 10, -4 }, { 11403, 10, -4 }, { -7327, 10, -4 }, { -6512, 10, -4 }, { -22166, 10, -4 }, { 8097, 10, -4 }, { 5566, 10, -4 }, { 796, 10, -4 }, { -1653, 10, -4 }, { -4271, 10, -4 }, { 12427, 10, -4 }, { 6823, 10, -4 }, { 20295, 10, -4 }, { 12996, 10, -4 }, { 22744, 10, -4 }, { -10922, 10, -4 }, { 427, 10, -3 }, { -11103, 10, -4 }, { 21082, 10, -4 }, { 28007, 10, -4 }, { 15144, 10, -4 }, { 32245, 10, -4 }, { -3203, 10, -4 }, { -13643, 10, -4 }, { 7623, 10, -4 }, { -25579, 10, -4 }, { -26776, 10, -4 } }, z { { 3556, 10, -4 }, { -9342, 10, -4 }, { -4115, 10, -4 }, { 3089, 10, -4 }, { 12072, 10, -4 }, { 19886, 10, -4 }, { 1514, 10, -4 }, { -13177, 10, -4 }, { -2776, 10, -4 }, { -1065, 10, -4 }, { -881, 10, -4 }, { 778, 10, -4 }, { -2764, 10, -4 }, { 6581, 10, -4 }, { 5674, 10, -4 }, { -7992, 10, -4 }, { -6095, 10, -4 }, { -9653, 10, -4 }, { -4752, 10, -4 }, { 9463, 10, -4 }, { 5009, 10, -4 }, { 12602, 10, -4 }, { -10843, 10, -4 }, { -7415, 10, -4 }, { -13707, 10, -4 }, { 22206, 10, -4 }, { 27112, 10, -4 }, { 1439, 10, -3 }, { -17936, 10, -4 }, { -14405, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.17" }, value sval "02A7741900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 356117, 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 { 45886, 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 { "10 15 18269256007293829984", "105312 117 17387956600734188765", "1100329 8 14448800940665401018", "11046707 91 17967813855808261389", "11370993 144 17988089893838044571", "11405975 8 18268990886645227120", "11543360 7 13407077045822208801", "11552529 35 16915647288797615375", "11796584 16 17972593291479343010", "12236239 1 16226044470539322312", "12403259 415 18272365374083710264", "12507560 40 18343860009193128020", "12596602 18 15985104149575362939", "12616971 3 15357981109915159948", "13544653 18 18341897419855874025", "13583140 156 18270669888261279212", "13675066 3 18343294864743403548", "13911882 115 18342461469426619542", "14251757 5 15503809474424544291", "14252887 29 18344146990692159736", "14341114 176 18273221893124575393", "14386348 63 18411980260708032031", "15099037 37 18335135397464504261", "15219456 202 18271800190499303828", "15880784 105 17989487450579716603", "15961568 22 17822008774565231780", "17138139 8 15937537159291358579", "17349148 13 16732706042846838858", "17844677 252 18410577283945421016", "1813 80 17676209095492512829", "18785283 64 18126275570583480320", "18927931 339 18260268547012383471", "19141452 34 18342741866677827303", "193927 3 17968387818062903155", "200 152 17417798522784953549", "20374829 77 18187642535685792019", "20645477 70 17702935925646225564", "21033648 29 17988061336321419160", "21065201 7 18115019689412714920", "21079973 296 18408884035837666261", "22122407 14 16415207814458257587", "221490 88 18272089336693553230", "22943178 12 18341322306455038676", "23402539 116 17167577172351215020", "23557571 272 18335415751254602373", "23559900 14 18265329509141195854", "239999 70 18410572890757866498", "268830 7 15123212360913656096", "26918003 58 18130787867260278577", "2871803 45 18333726914437307311", "312423 11 17749688358039157989", "314173 85 18333454257344869121", "316301 35 18337107870181376290", "4214541 1 18409163277410589237", "4325135 7 18114181982128042860", "474 4 15623936609244234384", "5104073 3 18200026240528213072", "5352402 22 17988650683169864326", "542803 24 14549014403482062256", "59755656 215 18187641376113596591", "59755656 520 18119527631732615541", "602551 16 18186237342503272034", "7471813 234 15647049361593585286", "7495541 125 18410854374166431528", "8863177 126 18343025471758266318", "9709674 26 18411978040104497110" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38763, 10, -2 }, { 1177, 10, -2 }, { 209, 10, -2 }, { 117, 10, -2 }, { 135, 10, -2 }, { 7, 10, -2 }, { -23, 10, -2 }, { 469, 10, -2 }, { -201, 10, -2 }, { -133, 10, -2 }, { 47, 10, -2 }, { -1, 10, -2 }, { 9, 10, -2 }, { 21, 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 { 830993, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2163, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.17" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 4, 22, 23, 12, 15, 6, 18, 11, 13, 19, 3, 24, 9, 14, 5, 8, 21, 16, 7, 17, 10, 1, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 1.45", "10 -0.01", "11 -0.01", "12 -0.15", "13 0.04", "14 -0.15", "15 0.26", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.41", "2 -0.08", "20 0.47", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.42", "27 0.42", "28 0.15", "29 0.4", "3 -0.65", "30 0.4", "4 -0.65", "5 -0.57", "6 -0.98", "7 -0.62", "8 -0.9", "9 0.05" } }, { 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 { 2, 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 3 acceptor", "1 4 acceptor", "1 6 donor", "1 8 donor", "3 5 7 20 cation", "3 7 8 19 cation", "5 2 10 13 14 15 rings", "6 5 7 13 15 19 20 rings", "6 9 11 12 16 17 18 rings" } } }, count { heavy-atom 20, 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 3 } } }