PC-Compounds ::= { { id { id cid 9872955 }, 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, 74, 75, 76, 77, 78, 79 }, element { cl, cl, o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 29, 31, 10, 21, 24, 25, 12, 13, 14, 16, 17, 18, 15, 20, 25, 24, 69, 70, 11, 15, 19, 12, 40, 41, 42, 43, 16, 44, 45, 17, 46, 47, 48, 49, 50, 51, 52, 53, 22, 23, 24, 26, 27, 21, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 28, 29, 64, 30, 65, 32, 66, 67, 31, 31, 68, 33, 34, 35, 71, 36, 72, 37, 38, 37, 39, 73, 74, 75, 76, 77, 78, 79 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 15, below 19, 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, 74, 75, 76, 77, 78, 79 }, conformers { { x { { 35737, 10, -4 }, { 32916, 10, -4 }, { 26601, 10, -4 }, { -70541, 10, -4 }, { 34358, 10, -4 }, { -1363, 10, -3 }, { -41376, 10, -4 }, { 34801, 10, -4 }, { -64248, 10, -4 }, { 24497, 10, -4 }, { 9984, 10, -4 }, { 44, 10, -4 }, { -22954, 10, -4 }, { -1771, 10, -3 }, { 34693, 10, -4 }, { -37303, 10, -4 }, { -32056, 10, -4 }, { -55054, 10, -4 }, { 26659, 10, -4 }, { 3678, 10, -3 }, { 26358, 10, -4 }, { -59112, 10, -4 }, { -5544, 10, -3 }, { -64036, 10, -4 }, { 33736, 10, -4 }, { 29849, 10, -4 }, { 25435, 10, -4 }, { 31648, 10, -4 }, { 31817, 10, -4 }, { 27401, 10, -4 }, { 30592, 10, -4 }, { 17058, 10, -4 }, { 12825, 10, -4 }, { 7693, 10, -4 }, { -77, 10, -3 }, { -5902, 10, -4 }, { -10134, 10, -4 }, { -5298, 10, -4 }, { -15917, 10, -4 }, { 7931, 10, -4 }, { 85, 10, -2 }, { 1495, 10, -4 }, { 1656, 10, -4 }, { -20218, 10, -4 }, { -22495, 10, -4 }, { -17004, 10, -4 }, { -11193, 10, -4 }, { 44873, 10, -4 }, { 32755, 10, -4 }, { -43587, 10, -4 }, { -37465, 10, -4 }, { -31793, 10, -4 }, { -34351, 10, -4 }, { 36314, 10, -4 }, { 46845, 10, -4 }, { 16316, 10, -4 }, { 28555, 10, -4 }, { -54979, 10, -4 }, { -56179, 10, -4 }, { -70023, 10, -4 }, { -49572, 10, -4 }, { -65776, 10, -4 }, { -53206, 10, -4 }, { 30844, 10, -4 }, { 22971, 10, -4 }, { 376, 10, -2 }, { 35523, 10, -4 }, { 26408, 10, -4 }, { -58671, 10, -4 }, { -69879, 10, -4 }, { 20128, 10, -4 }, { 10614, 10, -4 }, { -20734, 10, -4 }, { -1427, 10, -3 }, { 2388, 10, -4 }, { -7555, 10, -4 }, { -25545, 10, -4 }, { -12604, 10, -4 }, { -1744, 10, -3 } }, y { { 55927, 10, -4 }, { 55345, 10, -4 }, { 8081, 10, -4 }, { 7931, 10, -4 }, { -39925, 10, -4 }, { 6279, 10, -4 }, { 9939, 10, -4 }, { -17159, 10, -4 }, { 26713, 10, -4 }, { 5012, 10, -4 }, { 301, 10, -4 }, { 11049, 10, -4 }, { 13355, 10, -4 }, { 7815, 10, -4 }, { -5804, 10, -4 }, { 8395, 10, -4 }, { 2845, 10, -4 }, { 5188, 10, -4 }, { 17886, 10, -4 }, { -1336, 10, -3 }, { -3083, 10, -4 }, { 765, 10, -3 }, { -9761, 10, -4 }, { 13124, 10, -4 }, { -30591, 10, -4 }, { 29804, 10, -4 }, { 17639, 10, -4 }, { -33576, 10, -4 }, { 41475, 10, -4 }, { 29309, 10, -4 }, { 41227, 10, -4 }, { -33599, 10, -4 }, { -29913, 10, -4 }, { -37308, 10, -4 }, { -29936, 10, -4 }, { -37332, 10, -4 }, { -33648, 10, -4 }, { -25988, 10, -4 }, { -41305, 10, -4 }, { -8805, 10, -4 }, { -2424, 10, -4 }, { 20588, 10, -4 }, { 13069, 10, -4 }, { 11577, 10, -4 }, { 24199, 10, -4 }, { 18314, 10, -4 }, { 2013, 10, -4 }, { -1693, 10, -4 }, { -8803, 10, -4 }, { 1424, 10, -3 }, { -1987, 10, -4 }, { -7973, 10, -4 }, { 4583, 10, -4 }, { -22054, 10, -4 }, { -9075, 10, -4 }, { -7416, 10, -4 }, { 676, 10, -4 }, { 207, 10, -4 }, { 176, 10, -2 }, { 7084, 10, -4 }, { -16158, 10, -4 }, { -13268, 10, -4 }, { -12316, 10, -4 }, { 30268, 10, -4 }, { 8491, 10, -4 }, { -27083, 10, -4 }, { -4369, 10, -3 }, { 28935, 10, -4 }, { 31089, 10, -4 }, { 3289, 10, -3 }, { -26999, 10, -4 }, { -40441, 10, -4 }, { -33647, 10, -4 }, { -31545, 10, -4 }, { -28122, 10, -4 }, { -1528, 10, -3 }, { -36372, 10, -4 }, { -38403, 10, -4 }, { -5214, 10, -3 } }, z { { 7027, 10, -4 }, { -25208, 10, -4 }, { 21347, 10, -4 }, { 16917, 10, -4 }, { 16827, 10, -4 }, { 7472, 10, -4 }, { 22, 10, -3 }, { 12311, 10, -4 }, { 5521, 10, -4 }, { 7401, 10, -4 }, { 5227, 10, -4 }, { 945, 10, -3 }, { 16331, 10, -4 }, { -6547, 10, -4 }, { 3027, 10, -4 }, { 1424, 10, -3 }, { -8629, 10, -4 }, { -1764, 10, -4 }, { -739, 10, -4 }, { 26241, 10, -4 }, { 30232, 10, -4 }, { -16335, 10, -4 }, { 1567, 10, -4 }, { 7851, 10, -4 }, { 8785, 10, -4 }, { 5769, 10, -4 }, { -14631, 10, -4 }, { -5846, 10, -4 }, { -1613, 10, -4 }, { -22015, 10, -4 }, { -15506, 10, -4 }, { -919, 10, -3 }, { -2196, 10, -3 }, { 461, 10, -4 }, { -25078, 10, -4 }, { -2658, 10, -4 }, { -15428, 10, -4 }, { -38732, 10, -4 }, { 7655, 10, -4 }, { 10964, 10, -4 }, { -5278, 10, -4 }, { 4263, 10, -4 }, { 20118, 10, -4 }, { 26806, 10, -4 }, { 14626, 10, -4 }, { -9713, 10, -4 }, { -13169, 10, -4 }, { 3273, 10, -4 }, { -7258, 10, -4 }, { 21043, 10, -4 }, { 1771, 10, -3 }, { -6983, 10, -4 }, { -19189, 10, -4 }, { 32865, 10, -4 }, { 26958, 10, -4 }, { 30598, 10, -4 }, { 40278, 10, -4 }, { -23232, 10, -4 }, { -19891, 10, -4 }, { -17355, 10, -4 }, { -5075, 10, -4 }, { 187, 10, -4 }, { 11957, 10, -4 }, { 16578, 10, -4 }, { -19943, 10, -4 }, { -123, 10, -2 }, { -7686, 10, -4 }, { -32835, 10, -4 }, { -1738, 10, -4 }, { 11272, 10, -4 }, { -29471, 10, -4 }, { 1043, 10, -3 }, { -17861, 10, -4 }, { -41664, 10, -4 }, { -46237, 10, -4 }, { -38977, 10, -4 }, { 5931, 10, -4 }, { 17685, 10, -4 }, { 7443, 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 "0096A63B0000000F" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1167681, 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 { 55823, 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 { "10554248 39 18338789036782861509", "12539747 72 17271432819196740272", "12788726 201 17623274383720729239", "14004853 49 18050292766787675176", "14114206 34 17115781675090562190", "14918310 93 18268149765172336348", "15324884 4 17260140487450781018", "15392192 104 18198085719455911691", "15420108 30 18119793962644188640", "16067690 210 16754106151428655428", "18365409 1 18057595659217462398", "19311894 1 16609977786778308430", "1979834 28 17702377352059354099", "20764821 26 17192310905546108579", "21304303 282 17690553513642085032", "23559900 14 18411421670399591593", "338550 245 18271233967754682339", "394071 54 17558551297572453235", "513532 50 14707791522916421406", "53794403 172 18409456898871213807" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76881, 10, -2 }, { 1185, 10, -2 }, { 778, 10, -2 }, { 286, 10, -2 }, { 2364, 10, -2 }, { 61, 10, -2 }, { 116, 10, -2 }, { 1342, 10, -2 }, { -292, 10, -2 }, { -943, 10, -2 }, { 298, 10, -2 }, { -163, 10, -2 }, { -91, 10, -2 }, { -402, 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 { 1609196, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4372, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 15, 11, 82, 44, 47, 74, 110, 84, 101, 35, 55, 20, 93, 46, 48, 25, 98, 24, 68, 40, 54, 50, 60, 70, 76, 34, 95, 91, 111, 22, 92, 104, 102, 73, 89, 69, 28, 83, 108, 52, 61, 19, 67, 105, 56, 96, 30, 51, 59, 18, 81, 31, 106, 37, 41, 38, 23, 10, 58, 99, 4, 16, 107, 21, 109, 63, 2, 87, 27, 88, 77, 80, 12, 85, 43, 7, 13, 100, 33, 62, 17, 75, 57, 66, 90, 94, 14, 29, 45, 65, 6, 79, 64, 49, 97, 5, 26, 53, 3, 8, 39, 72, 1, 78, 32, 86, 42, 9, 103, 71, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.18", "10 0.42", "12 0.27", "13 0.27", "14 0.27", "15 0.3", "16 0.27", "17 0.27", "18 0.33", "19 -0.14", "2 -0.18", "20 0.3", "21 0.28", "24 0.57", "25 0.57", "26 -0.15", "27 -0.15", "28 0.2", "29 0.18", "3 -0.56", "30 -0.15", "31 0.18", "32 -0.14", "33 -0.15", "34 -0.15", "35 -0.14", "36 -0.14", "37 -0.15", "38 0.14", "39 0.14", "4 -0.57", "5 -0.57", "6 -0.81", "64 0.15", "65 0.15", "68 0.15", "69 0.37", "7 -0.81", "70 0.37", "71 0.15", "72 0.15", "73 0.15", "8 -0.66", "9 -0.8" } }, { 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 { 114, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 cation", "1 9 donor", "3 18 22 23 hydrophobe", "6 19 26 27 29 30 31 rings", "6 3 8 10 15 20 21 rings", "6 32 33 34 35 36 37 rings", "6 6 7 13 14 16 17 rings" } } }, count { heavy-atom 39, 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 } } }