PC-Compounds ::= { { id { id cid 21496850 }, 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 { s, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17 }, aid2 { 2, 3, 4, 6, 29, 6, 7, 11, 9, 10, 12, 9, 10, 13, 18, 19, 14, 20, 15, 21, 16, 17, 15, 22, 23, 24, 25, 26, 27, 28 }, order { single, double, double, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { 11657, 10, -4 }, { 18576, 10, -4 }, { 22381, 10, -4 }, { 1537, 10, -4 }, { 9716, 10, -4 }, { 3104, 10, -4 }, { 2088, 10, -4 }, { -18334, 10, -4 }, { -10832, 10, -4 }, { -11932, 10, -4 }, { 23736, 10, -4 }, { 8701, 10, -4 }, { -32864, 10, -4 }, { 30141, 10, -4 }, { 22638, 10, -4 }, { -39773, 10, -4 }, { -40538, 10, -4 }, { -1591, 10, -3 }, { -17636, 10, -4 }, { 30317, 10, -4 }, { 3045, 10, -4 }, { 40991, 10, -4 }, { 27631, 10, -4 }, { -35605, 10, -4 }, { -38703, 10, -4 }, { -50504, 10, -4 }, { -51372, 10, -4 }, { -36388, 10, -4 }, { 25531, 10, -4 } }, y { { -23639, 10, -4 }, { -24599, 10, -4 }, { -22658, 10, -4 }, { -33993, 10, -4 }, { 4106, 10, -4 }, { -8283, 10, -4 }, { 16025, 10, -4 }, { 2807, 10, -4 }, { -8914, 10, -4 }, { 15203, 10, -4 }, { 4926, 10, -4 }, { 28414, 10, -4 }, { 2132, 10, -4 }, { 1732, 10, -3 }, { 2904, 10, -3 }, { -9631, 10, -4 }, { 11743, 10, -4 }, { -18498, 10, -4 }, { 24472, 10, -4 }, { -3655, 10, -4 }, { 37708, 10, -4 }, { 17829, 10, -4 }, { 38686, 10, -4 }, { -11439, 10, -4 }, { -18708, 10, -4 }, { -7831, 10, -4 }, { 10994, 10, -4 }, { 20346, 10, -4 }, { -17905, 10, -4 } }, z { { 211, 10, -4 }, { -14539, 10, -4 }, { 9951, 10, -4 }, { 1208, 10, -4 }, { 312, 10, -4 }, { 177, 10, -4 }, { 273, 10, -4 }, { -26, 10, -4 }, { 1, 10, -3 }, { 103, 10, -4 }, { 478, 10, -4 }, { 408, 10, -4 }, { -207, 10, -4 }, { 611, 10, -4 }, { 578, 10, -4 }, { 6453, 10, -4 }, { -6, 10, -1 }, { -28, 10, -3 }, { 319, 10, -4 }, { 133, 10, -4 }, { 376, 10, -4 }, { 654, 10, -4 }, { 662, 10, -4 }, { 16422, 10, -4 }, { 426, 10, -4 }, { 7764, 10, -4 }, { -5921, 10, -4 }, { -11135, 10, -4 }, { -16512, 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 "0148041200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 500237, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30529, 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 18337951293687256901", "10411042 1 17906451030906495571", "10608611 8 18334290964271712565", "10693767 8 18131064896666777030", "10967382 1 18338234980561529913", "10980938 120 18411981381800127673", "11471102 20 18410568492257973581", "11578080 2 16951672589491199750", "116883 192 17908698428267679501", "12553582 1 17834685898376526035", "12592029 89 18336266859174504609", "12730499 353 18335982052131424813", "13140716 1 18123187067588941761", "13380535 76 18267303325116603845", "14790565 3 16684587815408682704", "15309172 13 18266182923053165689", "15442244 35 18124314896474462545", "15475509 8 16980424698794751797", "15490181 7 18193277631045485650", "15502708 68 18339077197957716465", "16945 1 18411418423082893337", "18186145 218 18199760300216622345", "193761 8 18050567339762970472", "19591789 44 18193561292155288187", "20510252 161 17766003083386451993", "20645476 183 17753623639156903108", "20645477 70 18412820270960390735", "21197605 99 17689451794523172875", "21524375 3 18124878120835714069", "21650355 55 17325188646773250506", "23184049 29 17833548990304642054", "2334 1 17834957846825617225", "23419403 2 17534875543159978150", "23557571 272 17407111068042166382", "23558518 356 17686334683051525442", "23559900 14 18337380535920972449", "238 59 17903031734495726581", "25 1 18409728499523100973", "257057 1 17760921849048392850", "2748010 2 18123179109014483492", "3060560 45 18411133679636064356", "3071541 12 18339646646391900333", "3071541 250 18196662795387343678", "3071541 37 18334859424135301357", "3091708 16 9330894928286861225", "33824 294 18337392759540438643", "352729 6 17978232986701108929", "58051976 378 18339637970842682303", "5902787 121 18117271467688442483", "6138700 20 18411424978073055126", "633830 44 18130238158760284733", "7364860 26 18412262805026175741", "81228 2 17404862549240032417", "81539 233 18335419105628958613", "8272917 22 18413110550583245101", "9709674 26 18408041810674744179" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33609, 10, -2 }, { 541, 10, -2 }, { 374, 10, -2 }, { 79, 10, -2 }, { 52, 10, -1 }, { 196, 10, -2 }, { -9, 10, -2 }, { -215, 10, -2 }, { 16, 10, -2 }, { -267, 10, -2 }, { -14, 10, -2 }, { -5, 10, -2 }, { 32, 10, -2 }, { 43, 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 { 717095, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1884, 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 "2010.05.05" }, value ivec { 2, 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 { "24", "1 1.49", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.17", "14 -0.15", "15 -0.15", "16 0.14", "17 -0.3", "18 0.15", "19 0.15", "2 -0.68", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "27 0.15", "28 0.15", "29 0.5", "3 -0.65", "4 -0.65", "6 -0.01", "8 0.03", "9 -0.15" } }, { 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 { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 5 6 7 8 9 10 rings", "6 5 7 11 12 14 15 rings" } } }, count { heavy-atom 17, 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 1 } } }