PC-Compounds ::= { { id { id cid 3303881 }, 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, 39, 40, 41, 42, 43, 44, 45, 46 }, element { s, s, o, o, o, n, n, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 18, 18, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 13, 15, 17, 16, 20, 16, 19, 15, 17, 35, 17, 19, 36, 9, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 14, 13, 33, 34, 15, 16, 19, 21, 37, 38, 39, 40, 41, 22, 23, 24, 42, 25, 43, 26, 44, 26, 45, 46 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 29213, 10, -4 }, { 3295, 10, -4 }, { 4671, 10, -4 }, { 21724, 10, -4 }, { -19638, 10, -4 }, { 4844, 10, -4 }, { -16122, 10, -4 }, { 62455, 10, -4 }, { 48626, 10, -4 }, { 66455, 10, -4 }, { 38649, 10, -4 }, { 56582, 10, -4 }, { 42468, 10, -4 }, { 24459, 10, -4 }, { 18113, 10, -4 }, { 17225, 10, -4 }, { -2354, 10, -4 }, { -3834, 10, -3 }, { -23806, 10, -4 }, { -3068, 10, -4 }, { -47496, 10, -4 }, { -50936, 10, -4 }, { -5237, 10, -3 }, { -59419, 10, -4 }, { -60853, 10, -4 }, { -64377, 10, -4 }, { 62361, 10, -4 }, { 69922, 10, -4 }, { 4526, 10, -3 }, { 49471, 10, -4 }, { 76535, 10, -4 }, { 66813, 10, -4 }, { 58364, 10, -4 }, { 58362, 10, -4 }, { -991, 10, -4 }, { -2112, 10, -3 }, { -40177, 10, -4 }, { -4056, 10, -3 }, { -127, 10, -2 }, { 2031, 10, -4 }, { -4835, 10, -4 }, { -47109, 10, -4 }, { -49676, 10, -4 }, { -62157, 10, -4 }, { -6471, 10, -3 }, { -70979, 10, -4 } }, y { { 19244, 10, -4 }, { 32817, 10, -4 }, { -17563, 10, -4 }, { -29133, 10, -4 }, { 11, 10, -2 }, { 9455, 10, -4 }, { 20389, 10, -4 }, { -10693, 10, -4 }, { -15772, 10, -4 }, { 2053, 10, -4 }, { -4642, 10, -4 }, { 13551, 10, -4 }, { 863, 10, -3 }, { -5995, 10, -4 }, { 6205, 10, -4 }, { -18466, 10, -4 }, { 20352, 10, -4 }, { 15448, 10, -4 }, { 11274, 10, -4 }, { -29602, 10, -4 }, { 4911, 10, -4 }, { 5317, 10, -4 }, { -507, 10, -3 }, { -4449, 10, -4 }, { -14836, 10, -4 }, { -14525, 10, -4 }, { -8577, 10, -4 }, { -18539, 10, -4 }, { -23429, 10, -4 }, { -20515, 10, -4 }, { 5168, 10, -4 }, { -143, 10, -4 }, { 21565, 10, -4 }, { 17681, 10, -4 }, { 168, 10, -3 }, { 28303, 10, -4 }, { 25019, 10, -4 }, { 1721, 10, -3 }, { -27252, 10, -4 }, { -37107, 10, -4 }, { -33377, 10, -4 }, { 13111, 10, -4 }, { -5416, 10, -4 }, { -4211, 10, -4 }, { -22686, 10, -4 }, { -22131, 10, -4 } }, z { { 1709, 10, -4 }, { -12502, 10, -4 }, { -5091, 10, -4 }, { 4957, 10, -4 }, { 13176, 10, -4 }, { 252, 10, -3 }, { 254, 10, -4 }, { -5239, 10, -4 }, { -869, 10, -4 }, { 2338, 10, -4 }, { 18, 10, -4 }, { -228, 10, -4 }, { 528, 10, -4 }, { 706, 10, -4 }, { 1645, 10, -4 }, { 521, 10, -4 }, { -2757, 10, -4 }, { 8725, 10, -4 }, { 7687, 10, -4 }, { -5598, 10, -4 }, { 3095, 10, -4 }, { -10348, 10, -4 }, { 11419, 10, -4 }, { -15568, 10, -4 }, { 6197, 10, -4 }, { -7296, 10, -4 }, { -16009, 10, -4 }, { -3579, 10, -4 }, { -7948, 10, -4 }, { 8987, 10, -4 }, { -625, 10, -4 }, { 13087, 10, -4 }, { 7032, 10, -4 }, { -10235, 10, -4 }, { 5495, 10, -4 }, { -3726, 10, -4 }, { 3704, 10, -4 }, { 19325, 10, -4 }, { -10203, 10, -4 }, { -11707, 10, -4 }, { 4517, 10, -4 }, { -16877, 10, -4 }, { 21937, 10, -4 }, { -26075, 10, -4 }, { 12636, 10, -4 }, { -11361, 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 "003269C900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 708327, 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 { 40689, 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 { "10447042 23 18334571330534599786", "11488393 25 17487351334751024086", "11578080 2 13624680327292733238", "11963148 33 18334007281460935210", "12166972 35 18341617048433109921", "12236239 1 17917712396243036353", "12596602 18 17418094308297243840", "13402501 40 18335141994249265411", "13782708 43 18272088249913748846", "13862211 1 18410011009976839352", "1454969 45 18408045121820313972", "14840074 17 18272930531649932383", "15131766 46 15938963252607849364", "15183329 4 18131912671840191334", "16114785 44 15184832565515055968", "18222031 100 18260827107240586288", "18681886 176 18341045302238570696", "20028762 73 18202562865335649038", "21033648 29 12180143024425914828", "21054139 6 18342454850433474207", "21197605 99 18270966846558746574", "23522609 53 18056512566543765120", "23559900 14 18335418032473190929", "335352 9 18411705392556808054", "4015057 19 18115316690739087777", "4325135 7 18202846556741804551", "439807 62 18268144452752264199", "46194498 28 17677046984078759701", "463206 1 18199468934652564743", "474229 33 18411702071476274274", "59755656 215 18333731304110337034", "6431902 208 18410294714194570467" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5152, 10, -1 }, { 171, 10, -1 }, { 307, 10, -2 }, { 106, 10, -2 }, { 681, 10, -2 }, { 3, 10, -2 }, { -12, 10, -2 }, { 496, 10, -2 }, { -115, 10, -2 }, { -84, 10, -2 }, { -62, 10, -2 }, { 145, 10, -2 }, { -15, 10, -2 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 107228, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2946, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 38, 28, 14, 17, 50, 39, 44, 21, 43, 52, 31, 10, 55, 58, 42, 45, 24, 54, 34, 35, 18, 53, 12, 49, 36, 46, 40, 25, 9, 57, 37, 3, 47, 8, 30, 23, 41, 15, 7, 19, 26, 56, 1, 16, 6, 13, 29, 22, 11, 33, 27, 51, 48, 4, 5, 32, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "11 -0.18", "12 0.18", "13 -0.14", "14 -0.09", "15 0.1", "16 0.81", "17 0.5", "18 0.2", "19 0.57", "2 -0.38", "20 0.28", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.43", "35 0.37", "36 0.37", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.49", "7 -0.49", "9 0.18" } }, { 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 { 88, 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 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 1 11 13 14 15 rings", "6 21 22 23 24 25 26 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 26, 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 11 } } }