PC-Compounds ::= { { id { id cid 5282330 }, 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 }, element { n, n, n, n, n, 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, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40 }, aid2 { 13, 15, 41, 14, 16, 42, 13, 14, 15, 21, 16, 22, 21, 23, 22, 24, 23, 24, 11, 13, 25, 12, 14, 26, 15, 27, 16, 28, 19, 21, 33, 20, 22, 34, 23, 35, 24, 36, 29, 43, 30, 44, 31, 45, 32, 46, 31, 47, 32, 48, 49, 50, 37, 51, 38, 52, 39, 53, 40, 54, 39, 55, 40, 56, 57, 58 }, order { single, single, single, single, single, single, double, single, double, single, single, double, double, single, single, double, double, single, single, single, double, single, double, single, single, double, double, single, single, single, double, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 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 }, conformers { { x { { -19474, 10, -4 }, { -659, 10, -4 }, { -24271, 10, -4 }, { -22445, 10, -4 }, { 23097, 10, -4 }, { 872, 10, -4 }, { 19923, 10, -4 }, { 23916, 10, -4 }, { -40008, 10, -4 }, { -6748, 10, -4 }, { -39487, 10, -4 }, { 751, 10, -3 }, { -2688, 10, -3 }, { -11721, 10, -4 }, { -26007, 10, -4 }, { 11174, 10, -4 }, { -6469, 10, -4 }, { 39148, 10, -4 }, { 7169, 10, -4 }, { 39242, 10, -4 }, { -9636, 10, -4 }, { 26781, 10, -4 }, { 11708, 10, -4 }, { 26933, 10, -4 }, { -51379, 10, -4 }, { -14191, 10, -4 }, { -50318, 10, -4 }, { 16098, 10, -4 }, { -62435, 10, -4 }, { -5651, 10, -4 }, { -61911, 10, -4 }, { 8729, 10, -4 }, { -14166, 10, -4 }, { 49363, 10, -4 }, { 13913, 10, -4 }, { 49531, 10, -4 }, { -7554, 10, -4 }, { 59943, 10, -4 }, { 634, 10, -3 }, { 60026, 10, -4 }, { -9902, 10, -4 }, { -116, 10, -3 }, { -51846, 10, -4 }, { -24968, 10, -4 }, { -49978, 10, -4 }, { 26896, 10, -4 }, { -71612, 10, -4 }, { -10208, 10, -4 }, { -70694, 10, -4 }, { 14256, 10, -4 }, { -2483, 10, -3 }, { 49296, 10, -4 }, { 24573, 10, -4 }, { 49586, 10, -4 }, { -13176, 10, -4 }, { 68242, 10, -4 }, { 11202, 10, -4 }, { 68389, 10, -4 } }, y { { -1974, 10, -4 }, { -26175, 10, -4 }, { -25985, 10, -4 }, { 22374, 10, -4 }, { -25646, 10, -4 }, { 17628, 10, -4 }, { -3255, 10, -4 }, { 19927, 10, -4 }, { -8057, 10, -4 }, { -35475, 10, -4 }, { 6015, 10, -4 }, { -35352, 10, -4 }, { -13331, 10, -4 }, { -29166, 10, -4 }, { 10024, 10, -4 }, { -28993, 10, -4 }, { 37458, 10, -4 }, { -7776, 10, -4 }, { 36867, 10, -4 }, { 5619, 10, -4 }, { 25084, 10, -4 }, { -13321, 10, -4 }, { 24149, 10, -4 }, { 7664, 10, -4 }, { -14777, 10, -4 }, { -40692, 10, -4 }, { 13791, 10, -4 }, { -40441, 10, -4 }, { -7003, 10, -4 }, { -46018, 10, -4 }, { 7095, 10, -4 }, { -45899, 10, -4 }, { 4817, 10, -3 }, { -13504, 10, -4 }, { 46981, 10, -4 }, { 14076, 10, -4 }, { 58574, 10, -4 }, { -5146, 10, -4 }, { 57987, 10, -4 }, { 8503, 10, -4 }, { -2356, 10, -4 }, { -21516, 10, -4 }, { -25596, 10, -4 }, { -40771, 10, -4 }, { 24617, 10, -4 }, { -40342, 10, -4 }, { -11881, 10, -4 }, { -50471, 10, -4 }, { 12827, 10, -4 }, { -5027, 10, -3 }, { 48614, 10, -4 }, { -23978, 10, -4 }, { 46522, 10, -4 }, { 24554, 10, -4 }, { 67261, 10, -4 }, { -9196, 10, -4 }, { 66228, 10, -4 }, { 14755, 10, -4 } }, z { { 2363, 10, -4 }, { 853, 10, -3 }, { 4817, 10, -4 }, { 3405, 10, -4 }, { 7447, 10, -4 }, { 1408, 10, -4 }, { -814, 10, -4 }, { -4813, 10, -4 }, { 9563, 10, -4 }, { -10464, 10, -4 }, { 9125, 10, -4 }, { -9725, 10, -4 }, { 525, 10, -3 }, { 716, 10, -4 }, { 4565, 10, -4 }, { 1919, 10, -4 }, { -7438, 10, -4 }, { 11326, 10, -4 }, { -9798, 10, -4 }, { 782, 10, -3 }, { -53, 10, -3 }, { 5924, 10, -4 }, { -4286, 10, -4 }, { 393, 10, -4 }, { 13529, 10, -4 }, { -20992, 10, -4 }, { 12645, 10, -4 }, { -19409, 10, -4 }, { 17114, 10, -4 }, { -30918, 10, -4 }, { 16676, 10, -4 }, { -30166, 10, -4 }, { -11399, 10, -4 }, { 18588, 10, -4 }, { -16284, 10, -4 }, { 11333, 10, -4 }, { -17991, 10, -4 }, { 22286, 10, -4 }, { -20408, 10, -4 }, { 18695, 10, -4 }, { -957, 10, -4 }, { 17475, 10, -4 }, { 13892, 10, -4 }, { -21769, 10, -4 }, { 12344, 10, -4 }, { -19055, 10, -4 }, { 20302, 10, -4 }, { -39764, 10, -4 }, { 19538, 10, -4 }, { -38483, 10, -4 }, { -955, 10, -3 }, { 21354, 10, -4 }, { -18156, 10, -4 }, { 8582, 10, -4 }, { -21322, 10, -4 }, { 2802, 10, -3 }, { -25565, 10, -4 }, { 21716, 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 "00509A1A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1608453, 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 { 87986, 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 { "10815517 723 18342166813342821310", "11297750 10 17692831297638918943", "11445158 3 18190462847641295365", 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18272072925486488834", "4017518 198 17988376948051574750", "4394409 98 15744126707266787377", "44426695 316 17486237756820433011", "50150288 127 16975089228341843547", "50677037 204 18050828203877176960", "508180 173 17249714071317726518", "5171179 24 17694504737161370911", "9982175 49 18120930874055269933" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 78333, 10, -2 }, { 106, 10, -1 }, { 879, 10, -2 }, { 245, 10, -2 }, { 178, 10, -2 }, { 614, 10, -2 }, { 13, 10, -1 }, { -38, 10, -2 }, { -1255, 10, -2 }, { 6, 10, -2 }, { 1067, 10, -2 }, { -67, 10, -2 }, { -163, 10, -2 }, { -15, 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 { 1845162, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3825, 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 "2010.05.05" }, value ivec { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "56", "1 -0.5", "11 0.09", "13 0.41", "14 -0.03", "15 0.41", "16 -0.03", "17 0.09", "18 0.09", "19 0.09", "2 0.03", "20 0.09", "21 0.57", "22 0.57", "23 0.57", "24 0.57", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.58", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.66", "40 -0.15", "41 0.4", "42 0.27", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.58", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.66", "7 -0.66", "8 -0.66", "9 0.09" } }, { 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 { 0, 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 { "17", "1 1 donor", "1 2 cation", "1 2 donor", "3 1 3 13 cation", "3 1 4 15 cation", "3 4 6 21 cation", "3 5 7 22 cation", "3 6 8 23 cation", "3 7 8 24 cation", "5 1 9 11 13 15 rings", "5 2 10 12 14 16 rings", "5 6 17 19 21 23 rings", "5 7 18 20 22 24 rings", "6 10 12 26 28 30 32 rings", "6 17 19 33 35 37 39 rings", "6 18 20 34 36 38 40 rings", "6 9 11 25 27 29 31 rings" } } }, count { heavy-atom 40, 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 4 } } }