PC-Compounds ::= { { id { id cid 5311429 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 6, 7, 12, 27, 12, 5, 8, 18, 7, 9, 10, 8, 11, 13, 14, 15, 16, 17, 19, 20, 21, 22, 23, 24, 12, 25, 26 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 11, bottom 8, below 13, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -933, 10, -4 }, { -40722, 10, -4 }, { -26919, 10, -4 }, { 19038, 10, -4 }, { 22802, 10, -4 }, { -4769, 10, -4 }, { 11603, 10, -4 }, { 5716, 10, -4 }, { 25618, 10, -4 }, { 35683, 10, -4 }, { -18383, 10, -4 }, { -28735, 10, -4 }, { -5629, 10, -4 }, { 10534, 10, -4 }, { 13799, 10, -4 }, { 3093, 10, -4 }, { 6018, 10, -4 }, { 18989, 10, -4 }, { 33172, 10, -4 }, { 16659, 10, -4 }, { 29425, 10, -4 }, { 38939, 10, -4 }, { 34239, 10, -4 }, { 43882, 10, -4 }, { -17709, 10, -4 }, { -21789, 10, -4 }, { -47695, 10, -4 } }, y { { -709, 10, -3 }, { 2668, 10, -4 }, { -13162, 10, -4 }, { 10723, 10, -4 }, { -1784, 10, -4 }, { 4438, 10, -4 }, { -12219, 10, -4 }, { 15443, 10, -4 }, { 903, 10, -4 }, { -7066, 10, -4 }, { 9011, 10, -4 }, { -1865, 10, -4 }, { 1556, 10, -4 }, { -1542, 10, -3 }, { -21195, 10, -4 }, { 24109, 10, -4 }, { 18998, 10, -4 }, { 9036, 10, -4 }, { 8749, 10, -4 }, { 3984, 10, -4 }, { -8127, 10, -4 }, { -16406, 10, -4 }, { -9116, 10, -4 }, { 154, 10, -4 }, { 11682, 10, -4 }, { 17708, 10, -4 }, { -4204, 10, -4 } }, z { { 3452, 10, -4 }, { 4276, 10, -4 }, { -4495, 10, -4 }, { -634, 10, -3 }, { 554, 10, -4 }, { -4115, 10, -4 }, { -111, 10, -3 }, { -2424, 10, -4 }, { 15449, 10, -4 }, { -5972, 10, -4 }, { 938, 10, -4 }, { -212, 10, -4 }, { -14683, 10, -4 }, { -11556, 10, -4 }, { 4781, 10, -4 }, { -8597, 10, -4 }, { 7937, 10, -4 }, { -16408, 10, -4 }, { 167, 10, -2 }, { 20936, 10, -4 }, { 20367, 10, -4 }, { -1249, 10, -4 }, { -16646, 10, -4 }, { -505, 10, -3 }, { 11554, 10, -4 }, { -4784, 10, -4 }, { 3657, 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 "00510BC500000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 161072, 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 { 40656, 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 { "10219947 1 18411703179372062902", "10857977 72 18411125931409339656", "11062470 55 12612760115794546142", "11132069 177 18411410726390365347", "12032990 46 18410018701983886526", "12932764 1 17313377950575838783", "13380536 305 18260838137027273596", "14128692 85 18410577309487910373", "14144814 61 18334857203858527961", "14325111 11 18410013277350488405", "14993402 34 18260272949306207382", "16945 1 18334848407443648421", "18175812 5 17775563143473433374", "18186145 218 17822006540643159895", "20201158 50 18261112954588553467", "20671657 53 14780376810079796994", "21293036 1 18041007236830843278", "22169311 14 17275385399951291331", "23380061 330 18411409635463553391", "3248919 1 18341324574208021647", "5084963 1 18343023268080547928", "57812782 119 17489585645282987258", "7364860 26 18269558402381278316" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22437, 10, -2 }, { 587, 10, -2 }, { 131, 10, -2 }, { 92, 10, -2 }, { 298, 10, -2 }, { 1, 10, -1 }, { -28, 10, -2 }, { -103, 10, -2 }, { -34, 10, -2 }, { -2, 10, -2 }, { 19, 10, -2 }, { -64, 10, -2 }, { 4, 10, -2 }, { -4, 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 { 443031, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 134, 10, 0 } } } } }, 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 { 4, 18, 15, 6, 10, 3, 1, 12, 16, 8, 7, 2, 14, 13, 5, 11, 9, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.56", "11 0.06", "12 0.66", "18 0.36", "2 -0.65", "27 0.5", "3 -0.57", "4 -0.9", "5 0.27", "6 0.28", "7 0.28", "8 0.27" } }, { 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 { 32, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 12 anion", "3 5 9 10 hydrophobe", "6 1 4 5 6 7 8 rings" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }