PC-Compounds ::= { { id { id cid 11352261 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 15, 16, 17, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36 }, aid2 { 9, 45, 11, 47, 18, 7, 10, 12, 12, 17, 16, 18, 23, 8, 11, 37, 9, 38, 39, 10, 40, 41, 42, 43, 44, 13, 14, 46, 16, 20, 18, 19, 21, 22, 17, 48, 24, 25, 26, 27, 49, 50, 51, 52, 53, 54, 55, 56, 57, 28, 58, 29, 59, 31, 32, 33, 60, 30, 34, 30, 35, 61, 36, 62, 63, 64, 65, 36, 66, 67, 68, 69, 70, 71, 72, 73 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 11, below 37, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 10, below 40, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 75686, 10, -4 }, { 51554, 10, -4 }, { -12635, 10, -4 }, { 42419, 10, -4 }, { 2007, 10, -3 }, { -1133, 10, -3 }, { 4856, 10, -3 }, { 63479, 10, -4 }, { 63424, 10, -4 }, { 52029, 10, -4 }, { 46705, 10, -4 }, { 28937, 10, -4 }, { 25365, 10, -4 }, { 11822, 10, -4 }, { -33667, 10, -4 }, { 2961, 10, -4 }, { 6998, 10, -4 }, { -18307, 10, -4 }, { -41615, 10, -4 }, { 7834, 10, -4 }, { -38747, 10, -4 }, { -36021, 10, -4 }, { -17726, 10, -4 }, { -53302, 10, -4 }, { -36708, 10, -4 }, { 6256, 10, -4 }, { 5573, 10, -4 }, { -60528, 10, -4 }, { -43933, 10, -4 }, { -55843, 10, -4 }, { 2412, 10, -4 }, { 8588, 10, -4 }, { 173, 10, -3 }, { -73262, 10, -4 }, { -38924, 10, -4 }, { 15, 10, -3 }, { 44591, 10, -4 }, { 69135, 10, -4 }, { 68399, 10, -4 }, { 61341, 10, -4 }, { 55469, 10, -4 }, { 4798, 10, -3 }, { 36188, 10, -4 }, { 52305, 10, -4 }, { 82682, 10, -4 }, { 32721, 10, -4 }, { 46383, 10, -4 }, { 68, 10, -4 }, { -36853, 10, -4 }, { -49544, 10, -4 }, { -33764, 10, -4 }, { -35463, 10, -4 }, { -28541, 10, -4 }, { -45856, 10, -4 }, { -27595, 10, -4 }, { -18374, 10, -4 }, { -11549, 10, -4 }, { -57174, 10, -4 }, { -27587, 10, -4 }, { 6769, 10, -4 }, { -61475, 10, -4 }, { 1159, 10, -4 }, { 2713, 10, -4 }, { 19174, 10, -4 }, { 5787, 10, -4 }, { -35, 10, -4 }, { -79936, 10, -4 }, { -71162, 10, -4 }, { -78687, 10, -4 }, { -42301, 10, -4 }, { -27974, 10, -4 }, { -4253, 10, -3 }, { -2841, 10, -4 } }, y { { -2691, 10, -4 }, { -17828, 10, -4 }, { 3434, 10, -4 }, { -10174, 10, -4 }, { -17466, 10, -4 }, { 1369, 10, -4 }, { -23285, 10, -4 }, { -20889, 10, -4 }, { -9716, 10, -4 }, { -768, 10, -4 }, { -27927, 10, -4 }, { -7275, 10, -4 }, { 6052, 10, -4 }, { 9121, 10, -4 }, { 6341, 10, -4 }, { -119, 10, -3 }, { -14098, 10, -4 }, { 3599, 10, -4 }, { -5212, 10, -4 }, { 23, 10, -1 }, { 7436, 10, -4 }, { 20302, 10, -4 }, { 1492, 10, -4 }, { -23, 10, -2 }, { -17979, 10, -4 }, { 28868, 10, -4 }, { 30487, 10, -4 }, { -12802, 10, -4 }, { -28482, 10, -4 }, { -25892, 10, -4 }, { 42239, 10, -4 }, { 21152, 10, -4 }, { 43858, 10, -4 }, { -10033, 10, -4 }, { -42479, 10, -4 }, { 49735, 10, -4 }, { -30714, 10, -4 }, { -17769, 10, -4 }, { -29909, 10, -4 }, { -13631, 10, -4 }, { 64, 10, -2 }, { 4828, 10, -4 }, { -29779, 10, -4 }, { -37134, 10, -4 }, { -9075, 10, -4 }, { 14016, 10, -4 }, { -9764, 10, -4 }, { -22423, 10, -4 }, { -1776, 10, -4 }, { 9337, 10, -4 }, { 15613, 10, -4 }, { 20175, 10, -4 }, { 27486, 10, -4 }, { 24378, 10, -4 }, { -2927, 10, -4 }, { 11837, 10, -4 }, { -4157, 10, -4 }, { 7787, 10, -4 }, { -20186, 10, -4 }, { 26085, 10, -4 }, { -34081, 10, -4 }, { 46964, 10, -4 }, { 25304, 10, -4 }, { 21716, 10, -4 }, { 10633, 10, -4 }, { 49694, 10, -4 }, { -18715, 10, -4 }, { -7504, 10, -4 }, { -1715, 10, -4 }, { -48641, 10, -4 }, { -42751, 10, -4 }, { -46974, 10, -4 }, { 60146, 10, -4 } }, z { { 12727, 10, -4 }, { -23585, 10, -4 }, { 22342, 10, -4 }, { 2075, 10, -4 }, { 1952, 10, -4 }, { -718, 10, -4 }, { -51, 10, -3 }, { 2315, 10, -4 }, { 12613, 10, -4 }, { 7832, 10, -4 }, { -14917, 10, -4 }, { 138, 10, -3 }, { 12, 10, -3 }, { -598, 10, -4 }, { 10928, 10, -4 }, { -16, 10, -4 }, { 1224, 10, -4 }, { 11325, 10, -4 }, { 4697, 10, -4 }, { -1917, 10, -4 }, { 25591, 10, -4 }, { 4679, 10, -4 }, { -13942, 10, -4 }, { -1912, 10, -4 }, { 5992, 10, -4 }, { -14467, 10, -4 }, { 9629, 10, -4 }, { -7574, 10, -4 }, { 329, 10, -4 }, { -6453, 10, -4 }, { -15475, 10, -4 }, { -27059, 10, -4 }, { 862, 10, -3 }, { -14828, 10, -4 }, { 1528, 10, -4 }, { -393, 10, -3 }, { 6513, 10, -4 }, { -655, 10, -3 }, { 6113, 10, -4 }, { 2264, 10, -3 }, { 278, 10, -4 }, { 1635, 10, -3 }, { -17299, 10, -4 }, { -16824, 10, -4 }, { 14933, 10, -4 }, { -502, 10, -4 }, { -21919, 10, -4 }, { 1698, 10, -4 }, { 31243, 10, -4 }, { 26002, 10, -4 }, { 3094, 10, -3 }, { -6237, 10, -4 }, { 824, 10, -3 }, { 7306, 10, -4 }, { -14217, 10, -4 }, { -17394, 10, -4 }, { -21003, 10, -4 }, { -2803, 10, -4 }, { 11445, 10, -4 }, { 195, 10, -2 }, { -10868, 10, -4 }, { -25181, 10, -4 }, { -35328, 10, -4 }, { -29811, 10, -4 }, { -26335, 10, -4 }, { 17608, 10, -4 }, { -14614, 10, -4 }, { -25267, 10, -4 }, { -10206, 10, -4 }, { -6875, 10, -4 }, { 1494, 10, -4 }, { 10833, 10, -4 }, { -4712, 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 "00AD38C500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1655558, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source 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-2 }, { 549, 10, -2 }, { 498, 10, -2 }, { -31, 10, -2 }, { -1783, 10, -2 }, { 3, 10, -2 }, { -11, 10, -2 }, { -132, 10, -2 }, { 4, 10, -2 }, { 71, 10, -2 }, { -54, 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 { 153072, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3915, 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 { 1, 58, 56, 36, 12, 14, 55, 59, 37, 32, 25, 54, 45, 51, 19, 29, 48, 47, 17, 42, 40, 21, 7, 49, 44, 11, 46, 23, 52, 16, 39, 50, 27, 43, 26, 53, 18, 8, 57, 15, 10, 22, 20, 34, 38, 30, 24, 9, 28, 13, 33, 41, 6, 3, 35, 4, 5, 31, 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 { "42", "1 -0.68", "10 0.37", "11 0.28", "12 0.41", "13 -0.15", "15 0.2", "16 0.12", "17 0.16", "18 0.57", "19 -0.14", "2 -0.68", "23 0.3", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.14", "29 -0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.14", "33 -0.15", "34 0.14", "35 0.14", "36 -0.15", "4 -0.84", "45 0.4", "46 0.15", "47 0.4", "48 0.15", "5 -0.62", "58 0.15", "59 0.15", "6 -0.48", "60 0.15", "61 0.15", "62 0.15", "66 0.15", "7 0.37", "73 0.15", "9 0.28" } }, { 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "3 15 21 22 hydrophobe", "3 4 5 12 cation", "5 4 7 8 9 10 rings", "6 19 24 25 28 29 30 rings", "6 20 26 27 31 33 36 rings", "6 5 12 13 14 16 17 rings" } } }, count { heavy-atom 36, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }