PC-Compounds ::= { { id { id cid 4911 }, 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, 36, 37, 38 }, element { s, o, o, o, o, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 2, 3, 6, 11, 19, 38, 19, 7, 8, 9, 20, 21, 10, 22, 23, 12, 24, 25, 13, 26, 27, 14, 15, 28, 29, 30, 31, 32, 33, 16, 34, 17, 35, 18, 36, 18, 37, 19 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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, 36, 37, 38 }, conformers { { x { { 11748, 10, -4 }, { 14633, 10, -4 }, { 12883, 10, -4 }, { -50133, 10, -4 }, { -50391, 10, -4 }, { 21036, 10, -4 }, { 18466, 10, -4 }, { 2359, 10, -3 }, { 31099, 10, -4 }, { 3631, 10, -3 }, { -4846, 10, -4 }, { 4244, 10, -3 }, { 39037, 10, -4 }, { -10308, 10, -4 }, { -1199, 10, -3 }, { -23379, 10, -4 }, { -2506, 10, -3 }, { -30755, 10, -4 }, { -44382, 10, -4 }, { 15397, 10, -4 }, { 10334, 10, -4 }, { 24275, 10, -4 }, { 15107, 10, -4 }, { 28849, 10, -4 }, { 34451, 10, -4 }, { 35621, 10, -4 }, { 4487, 10, -3 }, { 45563, 10, -4 }, { 39516, 10, -4 }, { 51162, 10, -4 }, { 40255, 10, -4 }, { 3083, 10, -3 }, { 48222, 10, -4 }, { -4743, 10, -4 }, { -7726, 10, -4 }, { -27634, 10, -4 }, { -30441, 10, -4 }, { -59316, 10, -4 } }, y { { 1348, 10, -4 }, { -11317, 10, -4 }, { 13665, 10, -4 }, { 10624, 10, -4 }, { -12043, 10, -4 }, { 2643, 10, -4 }, { 14271, 10, -4 }, { -9781, 10, -4 }, { 17908, 10, -4 }, { -16597, 10, -4 }, { 462, 10, -4 }, { 21763, 10, -4 }, { -29477, 10, -4 }, { -11913, 10, -4 }, { 12164, 10, -4 }, { -12612, 10, -4 }, { 11466, 10, -4 }, { -922, 10, -4 }, { -1651, 10, -4 }, { 22941, 10, -4 }, { 11942, 10, -4 }, { -7929, 10, -4 }, { -16616, 10, -4 }, { 26454, 10, -4 }, { 9847, 10, -4 }, { -18852, 10, -4 }, { -9874, 10, -4 }, { 13448, 10, -4 }, { 30105, 10, -4 }, { 24941, 10, -4 }, { -27526, 10, -4 }, { -36605, 10, -4 }, { -34171, 10, -4 }, { -21128, 10, -4 }, { 21899, 10, -4 }, { -2236, 10, -3 }, { 20811, 10, -4 }, { 10022, 10, -4 } }, z { { -14334, 10, -4 }, { -20808, 10, -4 }, { -21926, 10, -4 }, { 7619, 10, -4 }, { 9289, 10, -4 }, { 138, 10, -4 }, { 901, 10, -3 }, { 7864, 10, -4 }, { 16772, 10, -4 }, { 2882, 10, -4 }, { -8211, 10, -4 }, { 7399, 10, -4 }, { 10498, 10, -4 }, { -5348, 10, -4 }, { -6425, 10, -4 }, { -527, 10, -4 }, { -1604, 10, -4 }, { 1344, 10, -4 }, { 6368, 10, -4 }, { 3062, 10, -4 }, { 15978, 10, -4 }, { 18626, 10, -4 }, { 6773, 10, -4 }, { 23265, 10, -4 }, { 23362, 10, -4 }, { -7808, 10, -4 }, { 412, 10, -3 }, { 103, 10, -3 }, { 936, 10, -4 }, { 13207, 10, -4 }, { 21201, 10, -4 }, { 9207, 10, -4 }, { 6837, 10, -4 }, { -6737, 10, -4 }, { -8629, 10, -4 }, { 171, 10, -3 }, { -287, 10, -4 }, { 11017, 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 "0000132F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 283921, 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 { 40673, 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 { "12251169 10 18273207586762663446", "12507560 40 18335129873862410765", "12553582 1 15791731867309241745", "12596599 1 16588034532252968617", "12633257 1 18130780131781994386", "12644460 14 18060706100023155640", "12670546 177 9511165327613053403", "12892183 10 18410292544951282025", "13533116 47 18409445886754681395", "13675066 3 18186517709504780161", "14178342 30 18045781444756812979", "14251764 30 18192435156659065522", "14251764 38 17559963108730352265", "14252887 29 17603862317095947544", "15527383 91 18335979783956221394", "17804303 29 18264488390782253550", "1813 80 16877657955050350486", "18186145 218 11671789273378261667", "20388580 30 16660939768157216926", "20559304 39 17895202129057730189", "21065199 12 18408598162941188209", "23559900 14 18041002821309310663", "3060560 45 12535632656698710620", "3286 77 18338234868908087747", "5104073 3 18341062856650624523", "633830 44 15984005665256653693", "7097593 13 18341037610183933450", "7364860 26 17822866371705431084" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3664, 10, -1 }, { 916, 10, -2 }, { 242, 10, -2 }, { 159, 10, -2 }, { 675, 10, -2 }, { 6, 10, -1 }, { -71, 10, -2 }, { 8, 10, -1 }, { 506, 10, -2 }, { -345, 10, -2 }, { 79, 10, -2 }, { -87, 10, -2 }, { -22, 10, -2 }, { 26, 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 { 727073, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2176, 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, 16, 13, 6, 4, 17, 15, 2, 14, 11, 7, 10, 12, 9, 5, 3, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 1.45", "11 -0.01", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.09", "19 0.63", "2 -0.65", "3 -0.65", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.5", "4 -0.65", "5 -0.57", "6 -0.85", "7 0.36", "8 0.36" } }, { 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 { 7, 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 { "8", "1 12 hydrophobe", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 19 anion", "6 11 14 15 16 17 18 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 1 } } }