PC-Compounds ::= { { id { id cid 51360521 }, 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, 62 }, element { s, o, o, o, o, 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, h, h, 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, 1, 1, 1, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 36 }, aid2 { 2, 3, 6, 13, 15, 29, 35, 12, 16, 14, 15, 18, 10, 23, 27, 10, 20, 31, 36, 15, 17, 37, 14, 38, 39, 40, 41, 19, 42, 43, 44, 45, 46, 20, 47, 48, 21, 22, 23, 24, 49, 25, 50, 51, 26, 52, 26, 53, 28, 29, 54, 55, 30, 31, 32, 33, 56, 57, 34, 58, 36, 59, 35, 60, 61, 62 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 15, bottom 17, below 37, parity any, type tetrahedral } }, 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, 62 }, conformers { { x { { 7658, 10, -4 }, { -4289, 10, -4 }, { 9587, 10, -4 }, { 36375, 10, -4 }, { 9121, 10, -4 }, { 9496, 10, -4 }, { 38446, 10, -4 }, { 34737, 10, -4 }, { 37594, 10, -4 }, { 32863, 10, -4 }, { -72888, 10, -4 }, { 21343, 10, -4 }, { 21752, 10, -4 }, { 35071, 10, -4 }, { 32738, 10, -4 }, { 5426, 10, -4 }, { 1728, 10, -3 }, { 48523, 10, -4 }, { -9194, 10, -4 }, { 42433, 10, -4 }, { -13188, 10, -4 }, { -18769, 10, -4 }, { 40704, 10, -4 }, { -26756, 10, -4 }, { -32337, 10, -4 }, { -36331, 10, -4 }, { 30563, 10, -4 }, { -50408, 10, -4 }, { 15709, 10, -4 }, { -55114, 10, -4 }, { -59621, 10, -4 }, { 6988, 10, -4 }, { -68697, 10, -4 }, { -5776, 10, -4 }, { -3946, 10, -4 }, { -77091, 10, -4 }, { 24679, 10, -4 }, { 20031, 10, -4 }, { 2145, 10, -3 }, { 35253, 10, -4 }, { 42968, 10, -4 }, { 11582, 10, -4 }, { 7325, 10, -4 }, { 8876, 10, -4 }, { 25644, 10, -4 }, { 14282, 10, -4 }, { 54266, 10, -4 }, { 55679, 10, -4 }, { -5834, 10, -4 }, { -15786, 10, -4 }, { 43064, 10, -4 }, { -29403, 10, -4 }, { -3945, 10, -3 }, { 35917, 10, -4 }, { 33781, 10, -4 }, { -486, 10, -2 }, { -56816, 10, -4 }, { 9484, 10, -4 }, { -72604, 10, -4 }, { -1514, 10, -3 }, { -10573, 10, -4 }, { -8777, 10, -3 } }, y { { -28457, 10, -4 }, { -21931, 10, -4 }, { -42677, 10, -4 }, { -15541, 10, -4 }, { 5004, 10, -3 }, { -24917, 10, -4 }, { -17704, 10, -4 }, { 26347, 10, -4 }, { 10076, 10, -4 }, { 22443, 10, -4 }, { -10017, 10, -4 }, { -30801, 10, -4 }, { -19926, 10, -4 }, { -24487, 10, -4 }, { -20728, 10, -4 }, { -11313, 10, -4 }, { -35336, 10, -4 }, { -7206, 10, -4 }, { -8697, 10, -4 }, { 6359, 10, -4 }, { 1974, 10, -4 }, { -16943, 10, -4 }, { 16615, 10, -4 }, { 4399, 10, -4 }, { -14517, 10, -4 }, { -3848, 10, -4 }, { 39423, 10, -4 }, { -133, 10, -3 }, { 4046, 10, -3 }, { 11555, 10, -4 }, { -11678, 10, -4 }, { 33555, 10, -4 }, { 13665, 10, -4 }, { 39256, 10, -4 }, { 4924, 10, -3 }, { 2645, 10, -4 }, { -39854, 10, -4 }, { -9201, 10, -4 }, { -22267, 10, -4 }, { -35299, 10, -4 }, { -22403, 10, -4 }, { -3816, 10, -4 }, { -9982, 10, -4 }, { -42344, 10, -4 }, { -40386, 10, -4 }, { -26998, 10, -4 }, { -7009, 10, -4 }, { -9483, 10, -4 }, { 8424, 10, -4 }, { -25231, 10, -4 }, { 17749, 10, -4 }, { 12649, 10, -4 }, { -2102, 10, -3 }, { 41784, 10, -4 }, { 46629, 10, -4 }, { 20249, 10, -4 }, { -22068, 10, -4 }, { 25413, 10, -4 }, { 23627, 10, -4 }, { 36427, 10, -4 }, { 56294, 10, -4 }, { 3759, 10, -4 } }, z { { -12678, 10, -4 }, { -17705, 10, -4 }, { -14839, 10, -4 }, { 21737, 10, -4 }, { -3048, 10, -4 }, { 4035, 10, -4 }, { -1259, 10, -4 }, { -28, 10, -2 }, { -16579, 10, -4 }, { -15513, 10, -4 }, { -22, 10, -2 }, { 11027, 10, -4 }, { -19617, 10, -4 }, { -13837, 10, -4 }, { 11145, 10, -4 }, { 8515, 10, -4 }, { 25044, 10, -4 }, { -2154, 10, -4 }, { 6212, 10, -4 }, { -4343, 10, -4 }, { -1836, 10, -4 }, { 1212, 10, -3 }, { 4609, 10, -4 }, { -3975, 10, -4 }, { 9981, 10, -4 }, { 1933, 10, -4 }, { 1578, 10, -4 }, { -284, 10, -4 }, { 3991, 10, -4 }, { -2562, 10, -4 }, { -202, 10, -4 }, { 12084, 10, -4 }, { -466, 10, -3 }, { 9875, 10, -4 }, { 59, 10, -3 }, { -4383, 10, -4 }, { 5864, 10, -4 }, { -18493, 10, -4 }, { -30321, 10, -4 }, { -12168, 10, -4 }, { -21143, 10, -4 }, { 3411, 10, -4 }, { 19219, 10, -4 }, { 24562, 10, -4 }, { 30002, 10, -4 }, { 3147, 10, -3 }, { 7189, 10, -4 }, { -10129, 10, -4 }, { -6571, 10, -4 }, { 18487, 10, -4 }, { 15095, 10, -4 }, { -10531, 10, -4 }, { 14999, 10, -4 }, { 10844, 10, -4 }, { -6028, 10, -4 }, { -2516, 10, -4 }, { 1218, 10, -4 }, { 18738, 10, -4 }, { -6393, 10, -4 }, { 14461, 10, -4 }, { -4206, 10, -4 }, { -5946, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB30900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 794635, 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 { 5077, 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 { "10165383 225 17240490208892149358", "10190206 1 17976580288630927956", "10675989 125 18339646757834989672", "12107698 1 18266462006007574302", "12788726 201 18047761390705301771", "1361 2 18271525407033940197", "14117953 113 18271811250472789924", "14725015 67 18409441463122801048", "14931854 50 18337410304582336452", "15264996 151 18115305558458033105", "15328829 1 17416711136487820721", "15351334 14 18116128109673147615", "15351339 4 18408322172596082016", "18681886 176 18342737386578979822", "19026451 147 18411136896735218058", "19315092 285 16952517001504930954", "20764821 26 17906469735425675276", "21344244 78 17971449837898939146", "23559900 14 18196943179823260791", "24771750 20 18191877923332969717", "3298306 158 18265901452207729385", "394071 54 18270975582896195139", "5109719 28 18264777734771729057", "513532 50 18060146448773546668", "5265222 85 17614292486034712421", "57527306 92 18335416860226401338" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69135, 10, -2 }, { 1348, 10, -2 }, { 649, 10, -2 }, { 164, 10, -2 }, { 2973, 10, -2 }, { 737, 10, -2 }, { -15, 10, -2 }, { -55, 10, -2 }, { 242, 10, -2 }, { -65, 10, -1 }, { -67, 10, -2 }, { -17, 10, -1 }, { -152, 10, -2 }, { -25, 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 { 148598, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3828, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 99, 31, 70, 118, 83, 115, 71, 93, 53, 123, 107, 19, 23, 125, 94, 82, 66, 42, 75, 2, 98, 86, 96, 26, 14, 39, 124, 80, 117, 89, 95, 121, 50, 5, 18, 41, 79, 13, 106, 38, 120, 24, 45, 74, 85, 104, 114, 116, 73, 90, 65, 29, 81, 111, 3, 49, 78, 119, 109, 58, 57, 43, 61, 36, 88, 105, 25, 64, 51, 33, 11, 40, 27, 21, 52, 10, 91, 77, 20, 62, 92, 60, 55, 113, 8, 67, 122, 22, 6, 97, 47, 87, 17, 12, 76, 46, 48, 68, 72, 102, 101, 4, 100, 7, 56, 30, 69, 32, 112, 44, 110, 84, 34, 37, 35, 59, 63, 108, 9, 103, 54, 16, 28, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 1.33", "10 -0.42", "11 -0.62", "12 0.42", "13 0.11", "14 0.3", "15 0.57", "16 0.5", "18 0.48", "19 -0.14", "2 -0.65", "20 0.05", "21 -0.15", "22 -0.15", "23 -0.3", "24 -0.15", "25 -0.15", "27 0.44", "29 -0.04", "3 -0.65", "30 -0.15", "31 0.16", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.01", "36 0.16", "4 -0.57", "49 0.15", "5 -0.28", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.85", "60 0.15", "61 0.15", "62 0.15", "7 -0.66", "8 0.31", "9 -0.23" } }, { 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 { "10", "1 11 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 5 29 32 34 35 rings", "5 8 9 10 20 23 rings", "6 11 28 30 31 33 36 rings", "6 19 21 22 24 25 26 rings", "7 1 6 7 12 13 14 15 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }