PC-Compounds ::= { { id { id cid 930668 }, 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 }, element { br, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18 }, aid2 { 18, 17, 19, 11, 19, 7, 11, 24, 7, 8, 20, 21, 22, 23, 9, 10, 13, 25, 14, 26, 12, 16, 17, 15, 27, 15, 28, 29, 18, 30, 31, 19 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 24318, 10, -4 }, { 41287, 10, -4 }, { 6947, 10, -4 }, { 49928, 10, -4 }, { -448, 10, -3 }, { -26943, 10, -4 }, { -16739, 10, -4 }, { -31178, 10, -4 }, { -24101, 10, -4 }, { -42068, 10, -4 }, { 6347, 10, -4 }, { 17583, 10, -4 }, { -28013, 10, -4 }, { -45978, 10, -4 }, { -38951, 10, -4 }, { 1578, 10, -3 }, { 29909, 10, -4 }, { 26299, 10, -4 }, { 40055, 10, -4 }, { -35775, 10, -4 }, { -22855, 10, -4 }, { -14382, 10, -4 }, { -20764, 10, -4 }, { -3925, 10, -4 }, { -15587, 10, -4 }, { -47589, 10, -4 }, { -2254, 10, -3 }, { -54491, 10, -4 }, { -41995, 10, -4 }, { 5803, 10, -4 }, { 32736, 10, -4 } }, y { { -3163, 10, -3 }, { 5658, 10, -4 }, { 29033, 10, -4 }, { -15178, 10, -4 }, { 14092, 10, -4 }, { 18207, 10, -4 }, { 2163, 10, -3 }, { 3725, 10, -4 }, { -5568, 10, -4 }, { -32, 10, -4 }, { 18454, 10, -4 }, { 9115, 10, -4 }, { -18955, 10, -4 }, { -1342, 10, -3 }, { -2288, 10, -3 }, { -4953, 10, -4 }, { 13848, 10, -4 }, { -13255, 10, -4 }, { -7889, 10, -4 }, { 24614, 10, -4 }, { 20597, 10, -4 }, { 3232, 10, -3 }, { 19466, 10, -4 }, { 5586, 10, -4 }, { -2625, 10, -4 }, { 7258, 10, -4 }, { -26321, 10, -4 }, { -1648, 10, -3 }, { -33304, 10, -4 }, { -9058, 10, -4 }, { 24153, 10, -4 } }, z { { 4638, 10, -4 }, { -1928, 10, -4 }, { -6623, 10, -4 }, { -15, 10, -4 }, { 7147, 10, -4 }, { -2333, 10, -4 }, { 8495, 10, -4 }, { -2062, 10, -4 }, { -9525, 10, -4 }, { 565, 10, -3 }, { -321, 10, -4 }, { -139, 10, -4 }, { -9274, 10, -4 }, { 5901, 10, -4 }, { -1562, 10, -4 }, { 1909, 10, -4 }, { -1936, 10, -4 }, { 2005, 10, -4 }, { -26, 10, -4 }, { -1151, 10, -4 }, { -12239, 10, -4 }, { 8067, 10, -4 }, { 18452, 10, -4 }, { 12637, 10, -4 }, { -15593, 10, -4 }, { 11511, 10, -4 }, { -15083, 10, -4 }, { 11912, 10, -4 }, { -1363, 10, -4 }, { 3006, 10, -4 }, { -3544, 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 "000E336C00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 480159, 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 { 30446, 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 { "10616163 171 18341613668161654079", "12553582 1 18411691106382783939", "13533116 47 17981604077258720319", "14251705 54 18410292527597573087", "14576447 43 18408888468644861836", "14787075 74 17700124701963619832", "15196674 1 18411418431561700837", "15352361 1 18410855477608899731", "15375462 189 18271807981601503753", "15537594 2 18269568302296349687", "17349148 13 18040151808278914712", "17492 89 18338235951377892803", "20261772 1 17988923404924279999", "20291156 8 18411980269313836265", "21267235 1 18411709772184103774", "21634736 98 18409450284621304964", "21673915 165 18413107260348133018", "221490 88 18336550507541927080", "23379529 103 18127419960229515150", "235170 7 16805595997225793447", "23559900 14 18340757195959345176", "2871803 45 18335413595286124911", "339767 52 18337940199828948938", "4283 87 18410847789375145619", "46194498 28 17387403756690913813", "5104073 3 18343298133340156136", "9709674 26 18189338029612406867" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37436, 10, -2 }, { 958, 10, -2 }, { 335, 10, -2 }, { 85, 10, -2 }, { 61, 10, -2 }, { 5, 10, -1 }, { 1, 10, -2 }, { 514, 10, -2 }, { -3, 10, -1 }, { 38, 10, -2 }, { -1, 10, -1 }, { -45, 10, -2 }, { 4, 10, -2 }, { -71, 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 { 780456, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2158, 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 { 5, 16, 53, 27, 14, 13, 4, 32, 30, 23, 24, 50, 59, 39, 55, 28, 26, 49, 8, 22, 57, 47, 20, 63, 33, 2, 56, 9, 43, 15, 29, 11, 58, 10, 48, 45, 38, 12, 31, 46, 44, 36, 34, 35, 1, 62, 25, 65, 54, 3, 51, 41, 66, 64, 21, 52, 7, 37, 60, 42, 61, 18, 19, 6, 40, 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 { "27", "1 -0.11", "10 -0.15", "11 0.62", "12 0.01", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.07", "18 0.12", "19 0.71", "2 -0.23", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.57", "5 -0.73", "6 0.14", "7 0.3", "8 -0.14", "9 -0.15" } }, { 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 { 5, 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 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "6 2 12 16 17 18 19 rings", "6 8 9 10 13 14 15 rings" } } }, count { heavy-atom 19, 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 2 } } }