PC-Compounds ::= { { id { id cid 107699 }, 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 }, element { p, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 4, 5, 7, 8, 8, 11, 8, 12, 22, 10, 27, 28, 9, 15, 16, 17, 10, 18, 19, 20, 21, 13, 23, 24, 14, 25, 26, 29, 30, 31, 32, 33, 34 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 264, 10, -3 }, { -22611, 10, -4 }, { -11574, 10, -4 }, { 3945, 10, -4 }, { 1753, 10, -4 }, { 54458, 10, -4 }, { 17001, 10, -4 }, { -11569, 10, -4 }, { 30097, 10, -4 }, { 42156, 10, -4 }, { -34961, 10, -4 }, { -12631, 10, -4 }, { -46144, 10, -4 }, { -12562, 10, -4 }, { 15926, 10, -4 }, { 17305, 10, -4 }, { -10957, 10, -4 }, { 31147, 10, -4 }, { 2966, 10, -3 }, { 41228, 10, -4 }, { 42681, 10, -4 }, { -3315, 10, -4 }, { -34704, 10, -4 }, { -36742, 10, -4 }, { -3685, 10, -4 }, { -21574, 10, -4 }, { 55561, 10, -4 }, { 62445, 10, -4 }, { -55823, 10, -4 }, { -46469, 10, -4 }, { -44517, 10, -4 }, { -13057, 10, -4 }, { -21106, 10, -4 }, { -3541, 10, -4 } }, y { { -6557, 10, -4 }, { -7821, 10, -4 }, { 11383, 10, -4 }, { -22644, 10, -4 }, { -1575, 10, -4 }, { -761, 10, -4 }, { -795, 10, -4 }, { -28, 10, -2 }, { -3279, 10, -4 }, { 1879, 10, -4 }, { -5974, 10, -4 }, { 17745, 10, -4 }, { -11552, 10, -4 }, { 32751, 10, -4 }, { 9967, 10, -4 }, { -5582, 10, -4 }, { -7331, 10, -4 }, { -14035, 10, -4 }, { 1572, 10, -4 }, { 12662, 10, -4 }, { -2995, 10, -4 }, { -28265, 10, -4 }, { -11225, 10, -4 }, { 4674, 10, -4 }, { 16672, 10, -4 }, { 14706, 10, -4 }, { -10802, 10, -4 }, { 2263, 10, -4 }, { -10336, 10, -4 }, { -6485, 10, -4 }, { -2219, 10, -3 }, { 38023, 10, -4 }, { 35818, 10, -4 }, { 35941, 10, -4 } }, z { { -297, 10, -3 }, { -306, 10, -4 }, { 8167, 10, -4 }, { -1786, 10, -4 }, { -17099, 10, -4 }, { -1103, 10, -4 }, { 5825, 10, -4 }, { 7146, 10, -4 }, { -1553, 10, -4 }, { 6276, 10, -4 }, { 6457, 10, -4 }, { -4485, 10, -4 }, { -2087, 10, -4 }, { -2481, 10, -4 }, { 7592, 10, -4 }, { 15679, 10, -4 }, { 1709, 10, -3 }, { -3439, 10, -4 }, { -11382, 10, -4 }, { 7949, 10, -4 }, { 16072, 10, -4 }, { -5239, 10, -4 }, { 16071, 10, -4 }, { 8304, 10, -4 }, { -10461, 10, -4 }, { -9994, 10, -4 }, { -2461, 10, -4 }, { 4458, 10, -4 }, { 2856, 10, -4 }, { -1179, 10, -3 }, { -4105, 10, -4 }, { -12055, 10, -4 }, { 3646, 10, -4 }, { 2855, 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 "0001A4B300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 119229, 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 { 20334, 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 { "10989021 7 18337111275515266600", "11132069 177 18131633417160871842", "13296909 8 18261111824933111444", "13380536 53 17917440842809253415", "14943859 89 12319739171823164854", "15375462 478 18259704514505462726", "18186145 218 12895060787563244690", "187816 3 17894910754424086259", "19010151 120 18410581716472483281", "200 152 17822006527494637283", "20344682 1 18060140959314880839", "20510252 161 18340769252079724944", "20645477 70 14129604546848528184", "20711985 327 18341057414673826089", "21501502 16 18118399532021327842", "21652331 79 18338516452003240400", "23402539 116 18341326764667943775", "23419403 2 17971168534499250493", "23557571 272 18341901757403701413", "293599 30 9871479711588163323", "3250762 1 17908709427684043463", "3286 77 17346598624788200080", "57003041 33 18410570686827850375", "68521 5 18334855004909456717", "81228 2 18118705244026049473" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2635, 10, -1 }, { 801, 10, -2 }, { 226, 10, -2 }, { 95, 10, -2 }, { 65, 10, -1 }, { 231, 10, -2 }, { -18, 10, -2 }, { -25, 10, -1 }, { 75, 10, -2 }, { -189, 10, -2 }, { -28, 10, -2 }, { -3, 10, -2 }, { 0, 10, 0 }, { 15, 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 { 471761, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1705, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 23, 8, 27, 32, 17, 13, 31, 6, 10, 20, 29, 24, 7, 15, 30, 19, 2, 21, 16, 22, 4, 12, 25, 33, 11, 34, 26, 28, 5, 3, 14, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 0.97", "10 0.27", "11 0.28", "12 0.28", "2 -0.56", "22 0.5", "27 0.36", "28 0.36", "3 -0.56", "4 -0.77", "5 -0.7", "6 -0.99", "8 0.56" } }, { 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 { 8, 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 { "4", "1 2 acceptor", "1 3 acceptor", "1 6 cation", "1 6 donor" } } }, count { heavy-atom 14, 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 } } }