PC-Compounds ::= { { id { id cid 56588885 }, 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, 56, 57, 58, 59, 60, 61 }, element { o, o, o, o, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 36, 37 }, aid2 { 14, 23, 36, 20, 23, 11, 14, 17, 10, 13, 20, 8, 10, 12, 9, 14, 11, 16, 15, 38, 39, 13, 18, 19, 16, 23, 40, 24, 41, 42, 21, 43, 22, 44, 25, 22, 26, 45, 27, 28, 29, 30, 46, 47, 48, 31, 49, 32, 50, 34, 51, 35, 52, 33, 53, 33, 54, 55, 37, 56, 37, 57, 58, 59, 60, 61 }, order { double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, 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, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -28077, 10, -4 }, { 13717, 10, -4 }, { 31647, 10, -4 }, { 27402, 10, -4 }, { -35547, 10, -4 }, { 20178, 10, -4 }, { -1259, 10, -4 }, { -13773, 10, -4 }, { -16077, 10, -4 }, { 8742, 10, -4 }, { -30084, 10, -4 }, { 4605, 10, -4 }, { 17887, 10, -4 }, { -26339, 10, -4 }, { 6483, 10, -4 }, { -606, 10, -3 }, { -493, 10, -2 }, { -42, 10, -4 }, { 26315, 10, -4 }, { 32247, 10, -4 }, { 8369, 10, -4 }, { 21403, 10, -4 }, { 16897, 10, -4 }, { -58612, 10, -4 }, { 45463, 10, -4 }, { 3247, 10, -4 }, { -61422, 10, -4 }, { -64451, 10, -4 }, { 46386, 10, -4 }, { 57035, 10, -4 }, { -70075, 10, -4 }, { -73104, 10, -4 }, { -75915, 10, -4 }, { 58885, 10, -4 }, { 69533, 10, -4 }, { 23237, 10, -4 }, { 70458, 10, -4 }, { -30513, 10, -4 }, { -35572, 10, -4 }, { -7937, 10, -4 }, { -49954, 10, -4 }, { -52146, 10, -4 }, { -10189, 10, -4 }, { 36522, 10, -4 }, { 27975, 10, -4 }, { -2075, 10, -4 }, { -3584, 10, -4 }, { 11404, 10, -4 }, { -56939, 10, -4 }, { -6235, 10, -3 }, { 37508, 10, -4 }, { 56525, 10, -4 }, { -72263, 10, -4 }, { -77653, 10, -4 }, { -82651, 10, -4 }, { 59606, 10, -4 }, { 78545, 10, -4 }, { 19306, 10, -4 }, { 24653, 10, -4 }, { 32738, 10, -4 }, { 80189, 10, -4 } }, y { { 18696, 10, -4 }, { -38989, 10, -4 }, { -11616, 10, -4 }, { -28339, 10, -4 }, { -3103, 10, -4 }, { 1872, 10, -4 }, { 4694, 10, -4 }, { -333, 10, -4 }, { -1401, 10, -3 }, { -4865, 10, -4 }, { -16545, 10, -4 }, { 17582, 10, -4 }, { 15615, 10, -4 }, { 6681, 10, -4 }, { -18693, 10, -4 }, { -23208, 10, -4 }, { -692, 10, -4 }, { 30885, 10, -4 }, { 26545, 10, -4 }, { -4086, 10, -4 }, { 41699, 10, -4 }, { 3953, 10, -3 }, { -28798, 10, -4 }, { -1487, 10, -4 }, { -225, 10, -3 }, { 55633, 10, -4 }, { 9958, 10, -4 }, { -13673, 10, -4 }, { 187, 10, -4 }, { -2967, 10, -4 }, { 9217, 10, -4 }, { -14416, 10, -4 }, { -2971, 10, -4 }, { 1908, 10, -4 }, { -1247, 10, -4 }, { -49605, 10, -4 }, { 1191, 10, -4 }, { -20936, 10, -4 }, { -22561, 10, -4 }, { -33731, 10, -4 }, { 9302, 10, -4 }, { -7827, 10, -4 }, { 32912, 10, -4 }, { 24991, 10, -4 }, { 47892, 10, -4 }, { 58666, 10, -4 }, { 56404, 10, -4 }, { 62722, 10, -4 }, { 19516, 10, -4 }, { -2266, 10, -3 }, { 705, 10, -4 }, { -4801, 10, -4 }, { 18127, 10, -4 }, { -23904, 10, -4 }, { -3549, 10, -4 }, { 3788, 10, -4 }, { -1793, 10, -4 }, { -56861, 10, -4 }, { -54573, 10, -4 }, { -45706, 10, -4 }, { 253, 10, -3 } }, z { { 8183, 10, -4 }, { -7415, 10, -4 }, { -19123, 10, -4 }, { 7725, 10, -4 }, { 1251, 10, -3 }, { -5053, 10, -4 }, { 183, 10, -3 }, { 5834, 10, -4 }, { 7715, 10, -4 }, { -716, 10, -4 }, { 12102, 10, -4 }, { -195, 10, -4 }, { -4182, 10, -4 }, { 8882, 10, -4 }, { 1575, 10, -4 }, { 5745, 10, -4 }, { 16323, 10, -4 }, { 1136, 10, -4 }, { -7124, 10, -4 }, { -9449, 10, -4 }, { -162, 10, -3 }, { -5738, 10, -4 }, { 1159, 10, -4 }, { 4572, 10, -4 }, { -3153, 10, -4 }, { -133, 10, -4 }, { -289, 10, -3 }, { 1118, 10, -4 }, { 1055, 10, -3 }, { -10905, 10, -4 }, { -13807, 10, -4 }, { -9797, 10, -4 }, { -1726, 10, -3 }, { 16501, 10, -4 }, { -4955, 10, -4 }, { -8694, 10, -4 }, { 8749, 10, -4 }, { 22108, 10, -4 }, { 481, 10, -3 }, { 769, 10, -3 }, { 20799, 10, -4 }, { 24145, 10, -4 }, { 4349, 10, -4 }, { -10486, 10, -4 }, { -7992, 10, -4 }, { -9204, 10, -4 }, { 8396, 10, -4 }, { 1653, 10, -4 }, { -312, 10, -4 }, { 6856, 10, -4 }, { 16794, 10, -4 }, { -21606, 10, -4 }, { -19619, 10, -4 }, { -12486, 10, -4 }, { -25759, 10, -4 }, { 27174, 10, -4 }, { -10992, 10, -4 }, { -15862, 10, -4 }, { 948, 10, -4 }, { -12466, 10, -4 }, { 13382, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F7A5500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1244535, 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 { 45924, 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 { "10006869 2 18263070055817654322", "102385 1 17762057640813576954", "10290309 65 17617107236102258937", "10674148 151 13190334665562594504", "10930396 42 18269530850761986120", "1100329 8 18265341775393830370", "11513181 2 17984715406795609823", "11719270 70 18410855468945449890", "12202916 173 18333445452561926538", "12838862 33 18336817667909383952", "13140716 1 18264500653325054672", "13617811 41 18335999605773436564", "13636023 20 18263915545593110011", "140371 6 18336563632919954688", "14068700 675 18272369784915332033", "14117953 113 18411422813098386166", "15131766 46 16300942267001120774", "15183329 4 18186518804853484873", "15328829 1 17846207887177710071", "15439362 3 18049722120533277884", "15444296 7 17702942668892853055", "15849732 13 18060698407404523317", "15927050 60 17689728458808755676", "15950262 2 15142962973866277406", "18365409 1 17631441448533583991", "18681886 176 18340483460518340251", 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-2 }, { 4, 10, -2 }, { -361, 10, -2 }, { 312, 10, -2 }, { -385, 10, -2 }, { 102, 10, -2 }, { 48, 10, -2 }, { -33, 10, -2 }, { 39, 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 { 1641697, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3872, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, value ivec { 1, 7, 14, 8, 20, 11, 19, 5, 13, 16, 17, 10, 18, 6, 15, 9, 3, 4, 12, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.57", "10 -0.15", "11 0.44", "13 -0.15", "14 0.54", "15 0.09", "16 -0.15", "17 0.44", "18 -0.15", "19 -0.15", "2 -0.43", "20 0.49", "21 -0.14", "22 -0.15", "23 0.63", "24 -0.14", "25 0.09", "26 0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.28", "37 -0.15", "4 -0.57", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 0.29", "61 0.15", "8 0.09", "9 -0.14" } }, { 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 { 64, 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 { "9", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "5 5 8 9 11 14 rings", "5 6 7 10 12 13 rings", "6 12 13 18 19 21 22 rings", "6 24 27 28 31 32 33 rings", "6 25 29 30 34 35 37 rings", "6 7 8 9 10 15 16 rings" } } }, count { heavy-atom 37, 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 } } }