PC-Compounds ::= { { id { id cid 25218571 }, 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 }, element { cl, f, o, o, o, 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, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 25, 25, 28, 28, 28, 31, 31, 32, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39 }, aid2 { 23, 37, 13, 20, 26, 32, 40, 16, 17, 18, 24, 27, 59, 27, 29, 27, 30, 29, 33, 61, 30, 34, 62, 40, 70, 71, 14, 15, 41, 16, 42, 43, 17, 44, 45, 46, 47, 48, 49, 19, 50, 51, 21, 52, 53, 22, 23, 54, 55, 56, 24, 57, 25, 26, 26, 58, 29, 30, 31, 33, 60, 63, 64, 65, 66, 35, 36, 37, 40, 38, 67, 39, 39, 68, 69 }, order { single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 1421, 10, -3 }, { 29499, 10, -4 }, { 16502, 10, -4 }, { -34268, 10, -4 }, { 1919, 10, -4 }, { 45526, 10, -4 }, { -29767, 10, -4 }, { -43436, 10, -4 }, { -22678, 10, -4 }, { -5515, 10, -3 }, { -15059, 10, -4 }, { 10142, 10, -4 }, { 22354, 10, -4 }, { 35186, 10, -4 }, { 25282, 10, -4 }, { 428, 10, -2 }, { 33231, 10, -4 }, { 56044, 10, -4 }, { 62207, 10, -4 }, { 3964, 10, -4 }, { 73344, 10, -4 }, { -6452, 10, -4 }, { 1515, 10, -4 }, { -19318, 10, -4 }, { -11351, 10, -4 }, { -21767, 10, -4 }, { -32104, 10, -4 }, { -35921, 10, -4 }, { -44738, 10, -4 }, { -24562, 10, -4 }, { -41348, 10, -4 }, { -42764, 10, -4 }, { -53196, 10, -4 }, { -2925, 10, -4 }, { 7498, 10, -4 }, { -1432, 10, -4 }, { 19414, 10, -4 }, { 10484, 10, -4 }, { 20906, 10, -4 }, { 6211, 10, -4 }, { 15679, 10, -4 }, { 32776, 10, -4 }, { 41528, 10, -4 }, { 30655, 10, -4 }, { 15882, 10, -4 }, { 52117, 10, -4 }, { 36896, 10, -4 }, { 26847, 10, -4 }, { 3515, 10, -3 }, { 52531, 10, -4 }, { 64099, 10, -4 }, { 66268, 10, -4 }, { 54782, 10, -4 }, { 69558, 10, -4 }, { 81353, 10, -4 }, { 77669, 10, -4 }, { -4184, 10, -4 }, { -13343, 10, -4 }, { -37704, 10, -4 }, { -37144, 10, -4 }, { -63053, 10, -4 }, { -16857, 10, -4 }, { -52414, 10, -4 }, { -44386, 10, -4 }, { -38467, 10, -4 }, { -60395, 10, -4 }, { -9437, 10, -4 }, { 11622, 10, -4 }, { 30181, 10, -4 }, { 13736, 10, -4 }, { 952, 10, -3 } }, y { { -51583, 10, -4 }, { 3725, 10, -3 }, { -23458, 10, -4 }, { -45015, 10, -4 }, { 53991, 10, -4 }, { -7877, 10, -4 }, { -18814, 10, -4 }, { -1026, 10, -4 }, { 268, 10, -3 }, { 19431, 10, -4 }, { 2447, 10, -3 }, { 4406, 10, -3 }, { -1944, 10, -3 }, { -27391, 10, -4 }, { -4459, 10, -4 }, { -22312, 10, -4 }, { -143, 10, -4 }, { -4373, 10, -4 }, { 9111, 10, -4 }, { -28952, 10, -4 }, { 12896, 10, -4 }, { -21317, 10, -4 }, { -4192, 10, -3 }, { -26652, 10, -4 }, { -47255, 10, -4 }, { -3962, 10, -3 }, { -4938, 10, -4 }, { 21414, 10, -4 }, { 12351, 10, -4 }, { 16079, 10, -4 }, { 34353, 10, -4 }, { -43057, 10, -4 }, { 32825, 10, -4 }, { 21894, 10, -4 }, { 3116, 10, -3 }, { 9885, 10, -4 }, { 28418, 10, -4 }, { 7141, 10, -4 }, { 16408, 10, -4 }, { 43788, 10, -4 }, { -21541, 10, -4 }, { -38018, 10, -4 }, { -26842, 10, -4 }, { -1862, 10, -4 }, { 1154, 10, -4 }, { -27975, 10, -4 }, { -24545, 10, -4 }, { -1422, 10, -4 }, { 1062, 10, -3 }, { -4367, 10, -4 }, { -11819, 10, -4 }, { 8761, 10, -4 }, { 17148, 10, -4 }, { 13716, 10, -4 }, { 5434, 10, -4 }, { 22552, 10, -4 }, { -11443, 10, -4 }, { -57362, 10, -4 }, { -24193, 10, -4 }, { 43804, 10, -4 }, { 154, 10, -2 }, { 34348, 10, -4 }, { -47738, 10, -4 }, { -32389, 10, -4 }, { -47785, 10, -4 }, { 40073, 10, -4 }, { 2608, 10, -4 }, { -2175, 10, -4 }, { 14276, 10, -4 }, { 35827, 10, -4 }, { 52593, 10, -4 } }, z { { 15967, 10, -4 }, { 18421, 10, -4 }, { 5513, 10, -4 }, { 272, 10, -3 }, { 10304, 10, -4 }, { -21092, 10, -4 }, { -6495, 10, -4 }, { -12909, 10, -4 }, { -741, 10, -4 }, { -17982, 10, -4 }, { 5341, 10, -4 }, { -866, 10, -3 }, { -6807, 10, -4 }, { -9036, 10, -4 }, { -6545, 10, -4 }, { -21292, 10, -4 }, { -1888, 10, -3 }, { -11575, 10, -4 }, { -15216, 10, -4 }, { 4891, 10, -4 }, { -5576, 10, -4 }, { -379, 10, -4 }, { 9405, 10, -4 }, { -1135, 10, -4 }, { 8649, 10, -4 }, { 3377, 10, -4 }, { -6734, 10, -4 }, { -6828, 10, -4 }, { -12592, 10, -4 }, { -757, 10, -4 }, { -8903, 10, -4 }, { 14004, 10, -4 }, { -15787, 10, -4 }, { 12065, 10, -4 }, { 11839, 10, -4 }, { 19001, 10, -4 }, { 18551, 10, -4 }, { 25712, 10, -4 }, { 25486, 10, -4 }, { 4673, 10, -4 }, { -15291, 10, -4 }, { -10286, 10, -4 }, { -94, 10, -4 }, { 2646, 10, -4 }, { -6148, 10, -4 }, { -22498, 10, -4 }, { -30278, 10, -4 }, { -27727, 10, -4 }, { -1841, 10, -3 }, { -1196, 10, -4 }, { -12082, 10, -4 }, { -25399, 10, -4 }, { -14983, 10, -4 }, { 4664, 10, -4 }, { -5697, 10, -4 }, { -8379, 10, -4 }, { -4221, 10, -4 }, { 1214, 10, -3 }, { -9843, 10, -4 }, { -5748, 10, -4 }, { -2282, 10, -3 }, { 3823, 10, -4 }, { 11878, 10, -4 }, { 15842, 10, -4 }, { 22893, 10, -4 }, { -19318, 10, -4 }, { 19807, 10, -4 }, { 31178, 10, -4 }, { 30716, 10, -4 }, { -13389, 10, -4 }, { -14113, 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 "0180CE0B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1288633, 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 { 81315, 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 { "10032420 55 17984977103685435048", "10675989 125 17976541606936147060", "12788726 201 17695062198009210327", "14725015 67 18120374512598180450", "14932702 115 18340222859373228420", "15064986 96 17255690119195254091", "15351339 4 18337667525197776171", "15775530 1 18054227906234821663", "15968369 26 18196346217648203852", "19319366 153 18193271884611703287", "20609170 92 17983861357704428432", "20764821 26 18050535514234155113", "20775438 99 17913456256000331215", "2132832 1 17327450329174801690", "238918 7 17553466377714624314", "3534868 343 17043150682240055087", "354706 132 18333455343997820316", "4066623 53 18049161373660235391", "57527573 199 18052222190857461378", "5776283 40 18337110163145045949" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7653, 10, -1 }, { 1122, 10, -2 }, { 847, 10, -2 }, { 223, 10, -2 }, { 733, 10, -2 }, { 368, 10, -2 }, { -58, 10, -2 }, { -49, 10, -1 }, { 943, 10, -2 }, { -412, 10, -2 }, { -39, 10, -1 }, { 136, 10, -2 }, { -1, 10, 0 }, { 306, 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 { 1650384, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4243, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 55, 77, 85, 32, 38, 50, 60, 83, 34, 99, 76, 86, 33, 75, 84, 53, 87, 88, 98, 70, 35, 67, 64, 24, 56, 23, 28, 71, 80, 96, 27, 43, 41, 18, 48, 94, 20, 45, 40, 81, 10, 63, 29, 62, 57, 97, 25, 46, 22, 16, 47, 82, 15, 44, 39, 13, 30, 91, 92, 61, 7, 93, 36, 51, 79, 6, 26, 52, 68, 74, 72, 11, 78, 66, 69, 65, 19, 8, 21, 89, 14, 17, 90, 59, 58, 37, 31, 4, 73, 95, 49, 12, 42, 2, 9, 54, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.18", "10 0.03", "11 -0.6", "12 -0.8", "13 0.28", "16 0.27", "17 0.27", "18 0.27", "2 -0.19", "20 0.08", "22 -0.15", "23 0.18", "24 0.1", "25 -0.15", "26 0.08", "27 0.72", "29 0.11", "3 -0.36", "30 0.41", "31 -0.15", "32 0.28", "33 -0.3", "34 0.1", "35 0.09", "36 -0.15", "37 0.19", "38 -0.15", "39 -0.15", "4 -0.36", "40 0.54", "5 -0.57", "57 0.15", "58 0.15", "59 0.4", "6 -0.81", "60 0.15", "61 0.27", "62 0.4", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.6", "70 0.37", "71 0.37", "8 -0.57", "9 -0.62" } }, { 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 { 112, 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 { "16", "1 10 cation", "1 10 donor", "1 11 donor", "1 12 donor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "4 7 8 9 27 cation", "5 10 28 29 31 33 rings", "6 20 22 23 24 25 26 rings", "6 34 35 36 37 38 39 rings", "6 6 13 14 15 16 17 rings", "6 8 9 27 28 29 30 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 61 } } }