PC-Compounds ::= { { id { id cid 20195225 }, 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, 32, 33, 34, 35 }, element { o, o, n, n, n, c, c, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 20 }, aid2 { 12, 19, 6, 8, 21, 11, 19, 16, 31, 32, 7, 9, 10, 13, 14, 15, 11, 22, 12, 23, 12, 24, 25, 26, 17, 27, 18, 28, 17, 18, 29, 30, 20, 33, 34, 35 }, order { double, double, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, 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, 30, 31, 32, 33, 34, 35 }, conformers { { x { { 40063, 10, -4 }, { 42747, 10, -4 }, { -13023, 10, -4 }, { 23832, 10, -4 }, { -56521, 10, -4 }, { 241, 10, -4 }, { 9511, 10, -4 }, { -23858, 10, -4 }, { 4695, 10, -4 }, { 22595, 10, -4 }, { 18903, 10, -4 }, { 28241, 10, -4 }, { 4127, 10, -4 }, { -35384, 10, -4 }, { -23178, 10, -4 }, { -45549, 10, -4 }, { -46228, 10, -4 }, { -34024, 10, -4 }, { 37321, 10, -4 }, { 4549, 10, -3 }, { -15201, 10, -4 }, { -1601, 10, -4 }, { 29445, 10, -4 }, { -3907, 10, -4 }, { 11832, 10, -4 }, { 256, 10, -4 }, { -36031, 10, -4 }, { -14579, 10, -4 }, { -55154, 10, -4 }, { -33416, 10, -4 }, { -56023, 10, -4 }, { -6487, 10, -3 }, { 45777, 10, -4 }, { 55703, 10, -4 }, { 41285, 10, -4 } }, y { { 3811, 10, -4 }, { -21003, 10, -4 }, { 14373, 10, -4 }, { -1649, 10, -3 }, { -19947, 10, -4 }, { 11389, 10, -4 }, { 2207, 10, -3 }, { 5828, 10, -4 }, { -1188, 10, -4 }, { 19795, 10, -4 }, { -4664, 10, -4 }, { 6302, 10, -4 }, { 36016, 10, -4 }, { 7357, 10, -4 }, { -4262, 10, -4 }, { -11299, 10, -4 }, { -1206, 10, -4 }, { -12827, 10, -4 }, { -18109, 10, -4 }, { -15945, 10, -4 }, { 23711, 10, -4 }, { -9344, 10, -4 }, { 27656, 10, -4 }, { 36094, 10, -4 }, { 4297, 10, -3 }, { 39998, 10, -4 }, { 15177, 10, -4 }, { -5515, 10, -4 }, { 87, 10, -4 }, { -20591, 10, -4 }, { -27284, 10, -4 }, { -18862, 10, -4 }, { -25275, 10, -4 }, { -13126, 10, -4 }, { -8054, 10, -4 } }, z { { 4129, 10, -4 }, { 9601, 10, -4 }, { -3912, 10, -4 }, { -3314, 10, -4 }, { 372, 10, -3 }, { -1982, 10, -4 }, { 2068, 10, -4 }, { -2007, 10, -4 }, { -378, 10, -3 }, { 4118, 10, -4 }, { -1767, 10, -4 }, { 2362, 10, -4 }, { 3974, 10, -4 }, { -9714, 10, -4 }, { 76, 10, -2 }, { 1788, 10, -4 }, { -7817, 10, -4 }, { 9497, 10, -4 }, { -1048, 10, -4 }, { -13517, 10, -4 }, { -7191, 10, -4 }, { -7175, 10, -4 }, { 71, 10, -2 }, { 1142, 10, -3 }, { 7491, 10, -4 }, { -5467, 10, -4 }, { -17238, 10, -4 }, { 14122, 10, -4 }, { -13885, 10, -4 }, { 17082, 10, -4 }, { 10663, 10, -4 }, { -1884, 10, -4 }, { -19214, 10, -4 }, { -10794, 10, -4 }, { -19812, 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 "0134279900000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 923946, 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 { 5081, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "114674 6 18261390117228377355", "11543360 7 16733278884421244270", "11595378 159 15841561764112849403", "11796584 16 17749658602336640419", "12032990 46 18412265004223537204", "12107183 9 18199202706851973225", "12363563 72 18411707547311728358", "12403259 118 11023525983327197286", "12403259 226 18335413595660937797", "12553582 1 18267034872602301010", "12596602 18 16343414106852029251", "13009979 54 17774457000469303064", "13134695 92 18343012315782704621", "13140716 1 18270681935544889280", "13533116 47 18270405035361891955", "13544592 145 18187640311177472013", "13544653 18 18408889529079855653", "13955234 65 18125160691340815881", "14251764 30 17916604028904718142", "14252887 29 18131069333805368372", "14341114 328 14405171881099336566", "14386348 63 18261391173958753387", "14790565 3 17617377720252520452", "14866123 147 17836084472903660705", "15196674 1 18408885131323332495", "15352361 1 18410291384898596691", "15635459 17 18335139838312969427", "1813 80 17845388694842864540", "18222031 100 18131347484155723422", "193927 3 18130514041388440934", "19427546 20 18120666738574021532", "19784866 34 10809346658638489503", "200 152 18131346428068339997", "20261772 1 17988638605780194846", "20281475 54 18335709329596735709", "20374829 77 18260263015046974895", "20403669 9 18409732837487607567", "20645477 70 18336261348726292457", "20671657 53 18411986862231294369", "20693207 138 18187362134234673509", "21065201 7 17676194785030682185", "21250096 35 18410290281150173355", "21267235 1 18341619200638544702", "221357 26 18335698347792231533", "221490 88 18408325518258787341", "2215653 11 18336256891209479759", "23403322 49 18334012766201970415", "23559900 14 18333725836495487701", "2871803 45 18187363220624145523", "3004659 81 17967814899617436474", "312423 11 18200609045804537985", "316301 35 18260263092066743123", "3286 77 18409167736034658869", "33824 294 18339358694577886896", "3421961 26 18412823620370535536", "465052 167 18273221897557011318", "5104073 3 18343298132860225089", "7970288 3 18340206284804944902", "8863177 126 18116165531127572291", "9709674 26 18261673804698573539" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38491, 10, -2 }, { 1044, 10, -2 }, { 291, 10, -2 }, { 95, 10, -2 }, { 579, 10, -2 }, { 181, 10, -2 }, { 8, 10, -2 }, { -847, 10, -2 }, { 39, 10, -2 }, { -185, 10, -2 }, { -41, 10, -2 }, { -1, 10, -2 }, { -23, 10, -2 }, { 106, 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 { 83006, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2117, 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 { 3, 2, 8, 4, 12, 9, 6, 1, 11, 10, 5, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 -0.14", "11 0.44", "12 0.56", "13 0.14", "14 -0.15", "15 -0.15", "16 0.1", "17 -0.15", "18 -0.15", "19 0.72", "2 -0.57", "20 0.06", "21 0.4", "22 0.15", "23 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.6", "30 0.15", "31 0.4", "32 0.4", "4 -0.66", "5 -0.9", "6 0.1", "7 -0.14", "8 0.1", "9 -0.14" } }, { 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 { 3, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 6 7 9 10 11 12 rings", "6 8 14 15 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 12 } } }