PC-Compounds ::= { { id { id cid 53092410 }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { s, o, o, o, o, n, n, n, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 14, 15, 15, 16, 17, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32 }, aid2 { 11, 18, 10, 12, 25, 26, 14, 24, 11, 14, 15, 9, 11, 13, 24, 40, 10, 16, 33, 34, 13, 20, 19, 16, 18, 35, 36, 19, 21, 22, 23, 37, 21, 38, 39, 41, 42, 43, 44, 45, 46, 25, 47, 48, 28, 29, 30, 31, 32, 30, 49, 31, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 26187, 10, -4 }, { -1991, 10, -3 }, { -2961, 10, -4 }, { 28608, 10, -4 }, { -31955, 10, -4 }, { 26087, 10, -4 }, { 4381, 10, -4 }, { -22715, 10, -4 }, { -648, 10, -4 }, { -15598, 10, -4 }, { 17228, 10, -4 }, { -32325, 10, -4 }, { -3383, 10, -3 }, { 21665, 10, -4 }, { 39309, 10, -4 }, { 6858, 10, -4 }, { -5772, 10, -3 }, { 41299, 10, -4 }, { -46527, 10, -4 }, { -43518, 10, -4 }, { -56215, 10, -4 }, { -71304, 10, -4 }, { 54326, 10, -4 }, { -22416, 10, -4 }, { -8359, 10, -4 }, { 10667, 10, -4 }, { 38319, 10, -4 }, { 19038, 10, -4 }, { 1612, 10, -3 }, { 32864, 10, -4 }, { 29946, 10, -4 }, { 53099, 10, -4 }, { -18978, 10, -4 }, { -19996, 10, -4 }, { 47015, 10, -4 }, { 2562, 10, -4 }, { -48426, 10, -4 }, { -42515, 10, -4 }, { -64849, 10, -4 }, { -13774, 10, -4 }, { -78644, 10, -4 }, { -712, 10, -2 }, { -74682, 10, -4 }, { 55782, 10, -4 }, { 62705, 10, -4 }, { 54798, 10, -4 }, { -8743, 10, -4 }, { -2723, 10, -4 }, { 15195, 10, -4 }, { 9642, 10, -4 }, { 39268, 10, -4 }, { 34096, 10, -4 }, { 56863, 10, -4 }, { 55695, 10, -4 }, { 58294, 10, -4 } }, y { { -3116, 10, -4 }, { -14933, 10, -4 }, { 29801, 10, -4 }, { -44735, 10, -4 }, { 30639, 10, -4 }, { -24941, 10, -4 }, { -15791, 10, -4 }, { 10924, 10, -4 }, { -26498, 10, -4 }, { -26666, 10, -4 }, { -15573, 10, -4 }, { -10087, 10, -4 }, { 2719, 10, -4 }, { -35899, 10, -4 }, { -22256, 10, -4 }, { -36247, 10, -4 }, { -631, 10, -4 }, { -1109, 10, -3 }, { 7447, 10, -4 }, { -18165, 10, -4 }, { -13437, 10, -4 }, { 4415, 10, -4 }, { -5575, 10, -4 }, { 23928, 10, -4 }, { 2949, 10, -3 }, { 28427, 10, -4 }, { 25624, 10, -4 }, { 32928, 10, -4 }, { 22524, 10, -4 }, { 31526, 10, -4 }, { 21121, 10, -4 }, { 24121, 10, -4 }, { -35371, 10, -4 }, { -27389, 10, -4 }, { -28958, 10, -4 }, { -4452, 10, -3 }, { 17251, 10, -4 }, { -28127, 10, -4 }, { -19826, 10, -4 }, { 6844, 10, -4 }, { -3702, 10, -4 }, { 9225, 10, -4 }, { 11668, 10, -4 }, { 4596, 10, -4 }, { -11665, 10, -4 }, { -5313, 10, -4 }, { 39642, 10, -4 }, { 22956, 10, -4 }, { 37799, 10, -4 }, { 18986, 10, -4 }, { 35124, 10, -4 }, { 165, 10, -2 }, { 30557, 10, -4 }, { 13724, 10, -4 }, { 26866, 10, -4 } }, z { { -16305, 10, -4 }, { 8551, 10, -4 }, { 5048, 10, -4 }, { 9479, 10, -4 }, { -11155, 10, -4 }, { -2659, 10, -4 }, { -655, 10, -3 }, { -2151, 10, -4 }, { 564, 10, -4 }, { 1925, 10, -4 }, { -7766, 10, -4 }, { 5225, 10, -4 }, { -97, 10, -4 }, { 4553, 10, -4 }, { -5444, 10, -4 }, { 6023, 10, -4 }, { -1398, 10, -4 }, { -1259, 10, -3 }, { -3409, 10, -4 }, { 7234, 10, -4 }, { 3923, 10, -4 }, { -4928, 10, -4 }, { -17134, 10, -4 }, { -7336, 10, -4 }, { -8002, 10, -4 }, { 6227, 10, -4 }, { 8611, 10, -4 }, { -3982, 10, -4 }, { 17628, 10, -4 }, { -279, 10, -3 }, { 18819, 10, -4 }, { 9889, 10, -4 }, { 7674, 10, -4 }, { -8118, 10, -4 }, { -1902, 10, -4 }, { 11555, 10, -4 }, { -754, 10, -3 }, { 11454, 10, -4 }, { 5576, 10, -4 }, { 506, 10, -4 }, { -5382, 10, -4 }, { -14768, 10, -4 }, { 2543, 10, -4 }, { -1338, 10, -3 }, { -13579, 10, -4 }, { -2807, 10, -3 }, { -12099, 10, -4 }, { -14793, 10, -4 }, { -12895, 10, -4 }, { 25601, 10, -4 }, { -10799, 10, -4 }, { 27737, 10, -4 }, { 17905, 10, -4 }, { 1215, 10, -3 }, { 648, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032A203A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 967968, 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 { 4576, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10864689 126 18339366257952186871", "12104220 1 17113241249897718282", "12156800 1 16010412566694825469", "12422481 6 18125974244668237520", "13402501 40 18340207487405525072", "13617811 41 18187649137119832589", "14725015 67 18336541608105783122", "14931854 50 18337404729371557318", "14932702 115 17909545056721827632", "15351339 4 18191312576967320362", "16114785 44 16622623179978843792", "17093844 170 18340208621604211728", "20642791 35 18410854335701370059", "20721686 56 18410574032396325378", "20764821 26 18337951302598795556", "21344244 246 18267007531827165999", "23559900 14 18333454257355438477", "238918 7 18127395955809726320", "3298306 158 18198903802312347393", "4093350 32 17417823846312700133", "484989 97 18338529581759962390", "508706 21 18051134988500024766", "5265222 85 17905893926208723140", "532947 4 18339641248066077435", "56638632 33 17682112171463555458", "5776283 40 18191885607256374124", "59755656 215 18341612658823448312", "6669772 16 18340761641539964602", "6823239 73 18411133610811196457" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62397, 10, -2 }, { 1248, 10, -2 }, { 579, 10, -2 }, { 137, 10, -2 }, { 143, 10, -1 }, { 143, 10, -2 }, { 5, 10, -2 }, { -158, 10, -2 }, { -134, 10, -2 }, { -533, 10, -2 }, { 109, 10, -2 }, { -15, 10, -1 }, { -37, 10, -2 }, { 245, 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 { 1338655, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3457, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 31, 10, 83, 33, 43, 23, 68, 2, 58, 102, 57, 85, 65, 64, 22, 96, 98, 12, 27, 104, 72, 71, 60, 51, 67, 90, 56, 13, 35, 94, 40, 87, 84, 7, 81, 41, 95, 62, 3, 59, 89, 99, 91, 8, 92, 66, 54, 88, 63, 49, 15, 101, 4, 93, 34, 80, 47, 48, 79, 77, 76, 19, 32, 50, 61, 103, 29, 5, 45, 14, 74, 97, 39, 21, 11, 9, 100, 42, 53, 17, 26, 55, 38, 30, 73, 16, 52, 18, 24, 44, 78, 70, 36, 20, 69, 86, 28, 82, 46, 25, 37, 75 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.24", "10 0.42", "11 0.65", "12 0.08", "13 0.12", "14 0.62", "15 -0.04", "16 -0.14", "17 -0.14", "18 -0.04", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.14", "23 0.14", "24 0.57", "25 0.34", "26 0.08", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.14", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "6 -0.23", "7 -0.62", "8 -0.55", "9 0.03" } }, { 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 { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 6 11 15 18 rings", "6 12 13 17 19 20 21 rings", "6 26 27 28 29 30 31 rings", "6 6 7 9 11 14 16 rings" } } }, count { heavy-atom 32, 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 3 } } }