SciTegic07090714482D 13 14 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 3.8991 -0.7525 0.0000 C 0 0 2.5965 -3.0004 0.0000 C 0 0 3.8943 -3.7525 0.0000 C 0 0 5.1969 -1.5045 0.0000 C 0 0 5.1945 -3.0045 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 1 2 0 5 6 2 0 6 4 1 0 7 3 2 0 8 5 1 0 9 2 2 0 10 2 1 0 11 10 2 0 12 9 1 0 13 11 1 0 7 5 1 0 12 13 2 0 M END > 79911 > Bioorg. Med. Chem. 11(16)-2003 3457-3474 > ERalpha > 4.1079 $$$$ SciTegic07090714482D 16 17 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2964 1.4973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -3.9106 1.4992 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 -4.9503 0.9000 0.0000 C 0 0 -3.9101 2.6992 0.0000 C 0 0 -4.9495 2.0999 0.0000 C 0 0 2 1 2 0 3 6 2 0 4 2 1 0 5 1 1 0 6 5 1 0 7 1 1 0 8 3 1 0 9 4 2 0 10 6 1 0 11 12 1 0 12 10 2 0 13 11 1 0 14 7 1 0 15 7 1 0 16 7 1 0 4 3 1 0 11 8 2 0 M END > 114993 > J. Med. Chem. 46(23)-2003 5091-5094 > ERalpha > 4.1938 $$$$ SciTegic07090714482D 16 18 0 0 0 0 999 V2000 2.5889 0.0182 0.0000 N 0 0 1.7138 -1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 -3.3560 1.3452 0.0000 O 0 0 4.9234 1.2700 0.0000 C 0 0 4.7453 -1.3220 0.0000 C 0 0 6.2418 -1.4248 0.0000 C 0 0 6.4199 1.1671 0.0000 C 0 0 7.0791 -0.1803 0.0000 C 0 0 2 1 1 0 3 5 2 0 4 2 2 0 5 1 1 0 6 3 1 0 7 4 1 0 8 6 2 0 9 7 2 0 10 1 1 0 11 8 1 0 12 10 1 0 13 10 2 0 14 13 1 0 15 12 2 0 16 14 2 0 4 3 1 0 16 15 1 0 9 8 1 0 M END > 147959 > J. Med. Chem. 48(4)-2005 1132-1144 > ERalpha > 5.0000 $$$$ SciTegic07090714482D 17 19 0 0 0 0 999 V2000 1.7138 1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 2.1749 2.6315 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 1.2517 3.8078 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 3.6621 2.8384 0.0000 C 0 0 1.8114 5.1995 0.0000 C 0 0 3.2965 5.4106 0.0000 C 0 0 0.0637 3.6386 0.0000 O 0 0 4.2218 4.2301 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 3.7442 6.5239 0.0000 O 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 2 1 0 6 3 2 0 7 4 1 0 8 3 1 0 9 6 1 0 10 12 1 0 11 6 1 0 12 8 2 0 13 4 2 0 14 10 1 0 15 7 2 0 16 13 1 0 17 16 2 0 7 5 1 0 15 17 1 0 9 10 2 0 M END > 132684 > J. Med. Chem. 47(21)-2004 5021-5040 > ERalpha > 5.2147 $$$$ SciTegic07090714482D 17 19 0 0 0 0 999 V2000 0.0000 0.7486 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 -5.2125 0.7617 0.0000 C 0 0 -3.8985 3.0029 0.0000 C 0 0 -6.5065 1.5203 0.0000 C 0 0 -5.1925 3.7616 0.0000 C 0 0 -6.4965 3.0203 0.0000 C 0 0 2 3 2 0 3 1 1 0 4 1 2 0 5 1 1 0 6 8 2 0 7 2 1 0 8 4 1 0 9 4 1 0 10 5 2 0 11 10 1 0 12 10 1 0 13 7 1 0 14 7 2 0 15 13 2 0 16 14 1 0 17 16 2 0 11 9 2 0 6 2 1 0 17 15 1 0 M END > 152327 > J. Med. Chem. 48(12)-2005 3953-3979 > ERalpha > 5.4679 $$$$ SciTegic07090714482D 17 18 0 0 0 0 999 V2000 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 6.4915 -5.2571 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -2.3383 -1.3500 0.0000 O 0 0 3.8934 -5.2570 0.0000 C 0 0 5.1925 -3.0070 0.0000 C 0 0 6.4915 -3.7571 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 7.5307 -5.8571 0.0000 O 0 0 2 1 2 0 3 1 1 0 4 5 1 0 5 9 2 0 6 8 1 0 7 2 1 0 8 3 2 0 9 3 1 0 10 15 1 0 11 6 1 0 12 5 1 0 13 7 2 0 14 7 1 0 15 14 2 0 16 13 1 0 17 10 1 0 4 6 2 0 10 16 2 0 M END > 146679 > J. Med. Chem. 48(1)-2005 287-291 > ERalpha > 6.1051 $$$$ SciTegic07090714482D 18 18 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 2.6003 1.4978 0.0000 N 0 0 0.0031 -3.0008 0.0000 N 0 0 -2.5951 3.0039 0.0000 C 0 0 3.8990 0.7455 0.0000 C 0 0 1.3039 -3.7494 0.0000 C 0 0 5.2003 1.4932 0.0000 C 0 0 -3.8933 3.7570 0.0000 C 0 0 1.3070 -5.2502 0.0000 C 0 0 -3.8916 4.9570 0.0000 C 0 0 6.2387 0.8918 0.0000 C 0 0 2.3471 -5.8487 0.0000 C 0 0 2 6 2 0 3 4 1 0 4 1 2 0 5 2 1 0 6 1 1 0 7 5 1 0 8 4 1 0 9 6 1 0 10 7 1 0 11 8 1 0 12 9 1 0 13 11 1 0 14 10 1 0 15 12 1 0 16 14 1 0 17 13 1 0 18 15 1 0 3 5 2 0 M END > 126635 > J. Med. Chem. 47(3)-2004 600-611 > ERalpha > 3.5376 $$$$ SciTegic07090714482D 18 20 0 0 1 0 999 V2000 3.1742 1.4903 0.0000 C 0 0 2 0 0 0 2.3807 1.7807 0.0000 C 0 0 1 0 0 0 0.2516 1.4323 0.0000 C 0 0 2 0 0 0 0.5032 2.4968 0.0000 C 0 0 1.8581 0.5226 0.0000 C 0 0 2.3679 0.2800 0.0000 C 0 0 3.4452 3.3484 0.0000 C 0 0 2.2839 3.9871 0.0000 C 0 0 3.7922 -0.2442 0.0000 C 0 0 1.2355 -0.7061 0.0000 C 0 0 -0.4258 2.3419 0.0000 C 0 0 2.9139 -2.6893 0.0000 C 0 0 1.5022 -2.1822 0.0000 C 0 0 4.0589 -1.7203 0.0000 C 0 0 0.8323 2.8839 0.0000 C 0 0 3.1272 -3.8702 0.0000 O 0 0 -0.3985 0.1008 0.0000 C 0 0 -1.5952 0.0113 0.0000 O 0 0 2 1 1 0 3 5 1 0 4 2 1 0 1 5 1 1 2 6 1 6 7 1 1 0 8 7 2 0 9 6 2 0 10 6 1 0 11 3 1 0 12 13 1 0 13 10 2 0 14 9 1 0 15 8 1 0 16 12 1 0 3 17 1 1 18 17 1 0 3 15 1 0 4 11 1 0 14 12 2 0 M END > 104433 > Bioorg. Med. Chem. Lett. 13(11)-2003 1919-1922 > ERalpha > 6.2596 $$$$ SciTegic07090714482D 19 21 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5987 1.5004 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 3.8991 0.7525 0.0000 C 0 0 2.5964 3.0004 0.0000 C 0 0 5.1945 3.0046 0.0000 C 0 0 3.8943 3.7525 0.0000 C 0 0 5.1969 1.5046 0.0000 C 0 0 6.2328 3.6062 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 1 0 6 4 2 0 7 4 1 0 8 9 1 0 9 7 2 0 10 6 1 0 11 8 1 0 12 2 1 0 13 3 2 0 14 13 1 0 15 5 2 0 16 5 1 0 17 16 2 0 18 15 1 0 19 17 1 0 12 14 2 0 10 8 2 0 18 19 2 0 M END > 79937 > Bioorg. Med. Chem. 11(16)-2003 3457-3474 > ERalpha > 4.9914 $$$$ SciTegic07090714482D 19 22 0 0 0 0 999 V2000 2.5200 2.6000 0.0000 N 0 0 1.2600 1.8600 0.0000 C 0 0 1.2600 0.4000 0.0000 C 0 0 -1.2800 1.8600 0.0000 C 0 0 2.5200 -0.3300 0.0000 O 0 0 -1.2800 0.4000 0.0000 C 0 0 3.8000 0.4000 0.0000 C 0 0 3.8000 1.8600 0.0000 C 0 0 0.0000 -0.3300 0.0000 C 0 0 5.0500 -0.3600 0.0000 C 0 0 -2.5200 2.6000 0.0000 C 0 0 -2.5200 -0.3300 0.0000 C 0 0 5.0500 2.5700 0.0000 C 0 0 6.3600 0.4000 0.0000 C 0 0 -3.7800 0.4000 0.0000 C 0 0 -3.7800 1.8600 0.0000 C 0 0 6.3600 1.8600 0.0000 C 0 0 7.3999 -0.1989 0.0000 O 0 0 -4.8197 -0.1992 0.0000 O 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 7 1 0 6 4 1 0 7 8 2 0 8 1 1 0 9 3 1 0 10 7 1 0 11 4 2 0 12 6 2 0 13 8 1 0 14 17 1 0 15 16 2 0 16 11 1 0 17 13 2 0 18 14 1 0 19 15 1 0 3 5 1 0 9 6 1 0 10 14 2 0 12 15 1 0 M END > 174086 > Bioorg. Med. Chem. Lett. 14(9)-2004 2327-2330 > ERalpha > 5.2518 $$$$ SciTegic07090714482D 19 21 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 2.5987 1.5004 0.0000 C 0 0 3.8991 -0.7525 0.0000 C 0 0 2.5965 -3.0004 0.0000 C 0 0 5.1945 -3.0045 0.0000 C 0 0 3.8943 -3.7525 0.0000 C 0 0 5.1969 -1.5045 0.0000 C 0 0 6.2328 -3.6062 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 3.8991 0.7525 0.0000 C 0 0 2.5964 3.0004 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 3.8943 3.7525 0.0000 C 0 0 5.1969 1.5046 0.0000 C 0 0 5.1945 3.0046 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 1 0 6 3 2 0 7 8 2 0 8 6 1 0 9 5 2 0 10 7 1 0 11 1 1 0 12 2 1 0 13 4 2 0 14 4 1 0 15 16 1 0 16 11 2 0 17 14 2 0 18 13 1 0 19 17 1 0 12 15 2 0 7 9 1 0 18 19 2 0 M END > 79936 > Bioorg. Med. Chem. 11(16)-2003 3457-3474 > ERalpha > 5.8681 $$$$ SciTegic07090714482D 19 21 0 0 0 0 999 V2000 -4.5807 2.7554 0.0000 C 0 0 -5.3293 1.4555 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 1.2964 1.4973 0.0000 C 0 0 -5.6031 3.3837 0.0000 C 0 0 -3.5402 3.3531 0.0000 C 0 0 -6.3859 2.0244 0.0000 C 0 0 -5.3240 0.2555 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 9 2 0 8 5 1 0 9 6 1 0 10 7 1 0 11 8 2 0 12 9 1 0 13 1 1 0 14 1 1 0 15 2 1 0 16 2 1 0 17 18 1 0 18 12 2 0 19 17 1 0 3 2 1 0 7 8 1 0 10 17 2 0 M END > 114994 > J. Med. Chem. 46(23)-2003 5091-5094 > ERalpha > 6.0458 $$$$ SciTegic07090714482D 19 22 0 0 1 0 999 V2000 -0.7608 -1.5450 0.0000 C 0 0 -2.1887 -2.0483 0.0000 S 0 0 -0.8310 0.0000 0.0000 C 0 0 0.5384 -2.2472 0.0000 C 0 0 1 0 0 0 -3.1017 -0.9129 0.0000 C 0 0 1.8025 -1.4162 0.0000 C 0 0 1 0 0 0 -2.2941 0.3277 0.0000 C 0 0 0.3979 0.7608 0.0000 C 0 0 1.7322 0.0936 0.0000 C 0 0 -4.6115 -0.8310 0.0000 C 0 0 0.9598 -3.7220 0.0000 C 0 0 -2.9729 1.6854 0.0000 C 0 0 2.9729 -2.3643 0.0000 C 0 0 1 0 0 0 2.4345 -3.7571 0.0000 C 0 0 -5.3021 0.5033 0.0000 C 0 0 -4.4945 1.7674 0.0000 C 0 0 2.8733 -0.8747 0.0000 C 0 0 4.1324 -2.0551 0.0000 O 0 0 -6.5008 0.5578 0.0000 O 0 0 2 1 1 0 3 1 2 0 4 1 1 0 5 2 1 0 6 4 1 0 7 3 1 0 8 3 1 0 9 6 1 0 10 5 2 0 4 11 1 1 12 7 2 0 13 6 1 0 14 11 1 0 15 10 1 0 16 12 1 0 6 17 1 6 13 18 1 6 19 15 1 0 7 5 1 0 13 14 1 0 8 9 1 0 15 16 2 0 M END > 136858 > Bioorg. Med. Chem. Lett. 13(24)-2003 4281-4284 > ERalpha > 7.6198 $$$$ SciTegic07090714482D 20 22 0 0 0 0 999 V2000 2.5889 0.0182 0.0000 C 0 0 6.3215 1.3677 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 4.8208 1.3475 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 7.0567 2.6752 0.0000 C 0 0 4.0872 0.0382 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 8.5566 2.6924 0.0000 C 0 0 7.0864 0.0773 0.0000 C 0 0 4.2072 2.3788 0.0000 O 0 0 9.3214 1.4020 0.0000 C 0 0 6.4449 3.7076 0.0000 O 0 0 8.5863 0.0945 0.0000 C 0 0 10.5214 1.4157 0.0000 O 0 0 -1.0028 -1.5132 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 2 4 1 0 3 1 1 0 4 7 1 0 5 1 2 0 6 2 2 0 7 1 1 0 8 3 1 0 9 5 1 0 10 6 1 0 11 2 1 0 12 4 2 0 13 15 1 0 14 6 1 0 15 11 2 0 16 13 1 0 17 8 2 0 18 9 2 0 19 18 1 0 20 17 1 0 9 8 1 0 20 19 2 0 13 10 2 0 M END > 151742 > J. Med. Chem. 48(10)-2005 3463-3466 > ERalpha > 4.0670 $$$$ SciTegic07090714482D 20 22 0 0 0 0 999 V2000 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 1.2964 -1.4973 0.0000 C 0 0 -3.9122 -1.4966 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 -5.2109 -0.7445 0.0000 C 0 0 -6.5121 -1.4924 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 -7.8113 -0.7426 0.0000 C 0 0 -6.5121 -2.9924 0.0000 C 0 0 -7.8110 -3.7426 0.0000 C 0 0 -9.1103 -1.4927 0.0000 C 0 0 -9.1101 -2.9927 0.0000 C 0 0 2 1 1 0 3 2 1 0 4 1 2 0 5 4 1 0 6 5 1 0 7 1 1 0 8 2 2 0 9 4 1 0 10 6 1 0 11 7 2 0 12 11 1 0 13 10 1 0 14 13 1 0 15 11 1 0 16 14 2 0 17 14 1 0 18 17 2 0 19 16 1 0 20 18 1 0 12 9 2 0 3 6 2 0 19 20 2 0 M END > 114990 > J. Med. Chem. 46(23)-2003 5091-5094 > ERalpha > 4.5850 $$$$ SciTegic07090714482D 20 23 0 0 0 0 999 V2000 -1.0997 1.1699 0.0000 N 0 0 0.1872 0.3744 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 -1.0997 -1.8485 0.0000 O 0 0 0.1872 -1.0295 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -6.0802 -1.6113 0.0000 O 0 0 5.1390 3.2119 0.0000 O 0 0 2 1 2 0 3 2 1 0 4 6 1 0 5 2 1 0 6 7 2 0 7 1 1 0 8 3 1 0 9 6 1 0 10 3 2 0 11 8 2 0 12 13 1 0 13 5 1 0 14 7 1 0 15 18 1 0 16 17 2 0 17 10 1 0 18 14 2 0 19 15 1 0 20 16 1 0 5 4 1 0 9 15 2 0 8 12 1 0 16 11 1 0 M END > 174085 > Bioorg. Med. Chem. Lett. 14(9)-2004 2327-2330 > ERalpha > 5.2218 $$$$ SciTegic07090714482D 20 23 0 0 0 0 999 V2000 -1.2919 2.9980 0.0000 C 0 0 -2.5012 3.8673 0.0000 N 0 0 -0.0948 3.8380 0.0000 O 0 0 -0.5333 5.2655 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.0282 5.2837 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 0.2482 6.5506 0.0000 C 0 0 -2.7781 6.5874 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -0.5016 7.8725 0.0000 C 0 0 -1.9965 7.8907 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 0.1087 8.9057 0.0000 O 0 0 1.2964 1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 3 1 0 5 1 1 0 6 2 1 0 7 5 2 0 8 4 2 0 9 6 2 0 10 7 1 0 11 8 1 0 12 9 1 0 13 5 1 0 14 11 1 0 15 7 1 0 16 13 2 0 17 16 1 0 18 10 1 0 19 15 2 0 20 19 1 0 6 4 1 0 10 17 2 0 11 12 2 0 20 18 2 0 M END > 132717 > J. Med. Chem. 47(21)-2004 5021-5040 > ERalpha > 5.7258 $$$$ SciTegic07090714482D 20 23 0 0 0 0 999 V2000 -0.3338 0.9348 0.0000 C 0 0 0.0890 -0.4674 0.0000 C 0 0 0.6232 2.0476 0.0000 C 0 0 -1.0683 -1.3576 0.0000 O 0 0 1.5802 -0.7790 0.0000 C 0 0 -2.2924 -0.4674 0.0000 C 0 0 2.0921 1.7360 0.0000 O 0 0 -1.8473 0.9348 0.0000 C 0 0 2.5595 0.2893 0.0000 C 0 0 -3.7613 -0.8235 0.0000 C 0 0 4.0729 0.0000 0.0000 C 0 0 2.0921 -2.2256 0.0000 C 0 0 -2.8710 2.0476 0.0000 C 0 0 0.2391 3.1845 0.0000 O 0 0 4.5403 -1.4244 0.0000 C 0 0 -4.8073 0.2671 0.0000 C 0 0 3.5610 -2.5149 0.0000 C 0 0 -4.3400 1.7360 0.0000 C 0 0 5.7146 -1.6714 0.0000 O 0 0 -5.9762 -0.0045 0.0000 O 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 2 1 0 6 8 2 0 7 3 1 0 8 1 1 0 9 7 1 0 10 6 1 0 11 9 2 0 12 5 2 0 13 8 1 0 14 3 2 0 15 11 1 0 16 18 1 0 17 12 1 0 18 13 2 0 19 15 1 0 20 16 1 0 6 4 1 0 9 5 1 0 16 10 2 0 17 15 2 0 M END > 151736 > J. Med. Chem. 48(10)-2005 3463-3466 > ERalpha > 7.1209 $$$$ SciTegic07090714482D 21 24 0 0 0 0 999 V2000 -5.2400 0.8983 0.0000 N 0 0 -3.9086 1.5029 0.0000 C 0 0 -4.0428 2.9860 0.0000 O 0 0 -6.2469 2.0011 0.0000 C 0 0 -5.5032 3.2980 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -7.7508 1.9808 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -6.2452 4.6063 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -8.5086 3.2981 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 -7.7649 4.5950 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 -9.7086 3.2972 0.0000 O 0 0 3.6321 -1.3486 0.0000 O 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 4 1 0 6 2 1 0 7 4 2 0 8 6 2 0 9 8 1 0 10 13 1 0 11 10 2 0 12 6 1 0 13 12 2 0 14 5 2 0 15 9 2 0 16 7 1 0 17 11 1 0 18 16 2 0 19 15 1 0 20 16 1 0 21 17 1 0 5 3 1 0 14 18 1 0 10 9 1 0 19 17 2 0 M END > 132722 > J. Med. Chem. 47(21)-2004 5021-5040 > ERalpha > 5.4202 $$$$ SciTegic07090714482D 21 24 0 0 0 0 999 V2000 1.2964 2.9980 0.0000 C 0 0 0.0817 3.8599 0.0000 N 0 0 2.5032 3.8565 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.5391 5.2603 0.0000 O 0 0 2.0324 5.2755 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 3.9729 3.5374 0.0000 C 0 0 3.0199 6.4099 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 4.5069 6.0965 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 4.9777 4.6775 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 5.3064 6.9914 0.0000 O 0 0 -3.6486 1.3517 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 2 1 0 6 3 1 0 7 4 2 0 8 3 2 0 9 6 2 0 10 7 1 0 11 7 1 0 12 15 2 0 13 11 1 0 14 10 2 0 15 8 1 0 16 13 2 0 17 4 1 0 18 12 1 0 19 14 1 0 20 17 2 0 21 20 1 0 6 5 1 0 11 21 2 0 9 12 1 0 14 16 1 0 M END > 132713 > J. Med. Chem. 47(21)-2004 5021-5040 > ERalpha > 5.7627 $$$$ SciTegic07090714482D 21 24 0 0 0 0 999 V2000 -4.0244 2.9614 0.0000 N 0 0 -3.9086 1.5029 0.0000 C 0 0 -5.2573 0.8905 0.0000 C 0 0 -5.4899 3.2933 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -6.2503 2.0081 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -5.7164 -0.5418 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -7.7266 1.7207 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -7.2063 -0.8412 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 -8.1993 0.2764 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 -7.5872 -1.9791 0.0000 O 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 2 1 0 6 4 1 0 7 5 2 0 8 7 1 0 9 13 1 0 10 3 2 0 11 5 1 0 12 9 2 0 13 11 2 0 14 6 2 0 15 8 2 0 16 10 1 0 17 12 1 0 18 15 1 0 19 14 1 0 20 17 1 0 21 16 1 0 3 6 1 0 19 16 2 0 9 8 1 0 18 17 2 0 M END > 132710 > J. Med. Chem. 47(21)-2004 5021-5040 > ERalpha > 6.3344 $$$$ SciTegic07090714482D 21 24 0 0 1 0 999 V2000 0.6405 -2.0863 0.0000 O 0 0 1.9399 -1.3543 0.0000 C 0 0 1 0 0 0 -0.6588 0.1464 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 2 0 0 0 1.9399 0.1464 0.0000 C 0 0 1 0 0 0 3.2356 -2.1115 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -1.9399 -2.0863 0.0000 C 0 0 4.5424 -1.3754 0.0000 C 0 0 3.2196 -3.6115 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 5.8176 -3.6390 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 4.5107 -4.3752 0.0000 C 0 0 5.8334 -2.1390 0.0000 C 0 0 0.9517 2.3608 0.0000 C 0 0 3.0746 1.1530 0.0000 C 0 0 -4.2950 0.7495 0.0000 O 0 0 6.8504 -4.2499 0.0000 O 0 0 2.4524 2.5256 0.0000 C 0 0 2 1 1 0 3 4 1 0 4 1 1 0 5 3 1 0 6 2 1 0 2 7 1 1 8 3 2 0 9 4 2 0 10 7 2 0 11 7 1 0 12 14 2 0 13 15 1 0 14 9 1 0 15 11 2 0 16 10 1 0 5 17 1 1 6 18 1 1 19 12 1 0 20 13 1 0 21 18 1 0 6 5 1 0 8 12 1 0 16 13 2 0 17 21 1 0 M END > 185279 > J. Med. Chem. 49(21)-2006 6155-6157 > ERalpha > 7.8386 $$$$ SciTegic07090714482D 21 23 0 0 0 0 999 V2000 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8915 -3.7585 0.0000 C 0 0 1.2935 -3.7495 0.0000 C 0 0 3.8982 -0.7550 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2.5847 -6.0040 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 1.2883 -5.2495 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 3.8864 -5.2585 0.0000 C 0 0 2.5806 -7.2040 0.0000 O 0 0 -2.3383 1.3500 0.0000 O 0 0 5.1971 -1.5054 0.0000 C 0 0 3.8989 0.7451 0.0000 C 0 0 5.1982 1.4946 0.0000 C 0 0 6.4964 -0.7559 0.0000 C 0 0 6.4970 0.7441 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 2 1 0 6 3 2 0 7 3 1 0 8 1 1 0 9 13 1 0 10 12 1 0 11 4 1 0 12 7 2 0 13 5 2 0 14 6 1 0 15 10 1 0 16 9 1 0 17 8 1 0 18 8 1 0 19 18 1 0 20 17 1 0 21 19 1 0 14 10 2 0 11 9 2 0 20 21 1 0 M END > 110179 > J. Med. Chem. 46(9)-2003 1589-1602 > ERalpha > 8.2041 $$$$ SciTegic07090714482D 22 24 0 0 0 0 999 V2000 1.2983 -0.7512 0.0000 C 0 0 2.5977 -1.5021 0.0000 C 0 0 -0.0546 -1.3689 0.0000 N 0 0 3.8983 -0.7531 0.0000 C 0 0 -1.0556 -0.2517 0.0000 N 0 0 1.1640 0.7300 0.0000 C 0 0 -0.3024 1.0455 0.0000 C 0 0 2.5967 -3.0029 0.0000 C 0 0 3.9008 0.7478 0.0000 C 0 0 -0.3000 -2.5436 0.0000 O 0 0 5.1955 -1.5079 0.0000 C 0 0 3.8942 -3.7556 0.0000 C 0 0 1.2961 -3.7502 0.0000 C 0 0 5.1995 1.4983 0.0000 C 0 0 2.6014 1.4974 0.0000 C 0 0 5.1921 -2.7079 0.0000 C 0 0 3.8911 -5.2556 0.0000 C 0 0 5.1989 2.9983 0.0000 C 0 0 2.6009 2.9974 0.0000 C 0 0 1.2930 -5.2502 0.0000 C 0 0 2.5905 -6.0029 0.0000 C 0 0 3.8996 3.7479 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 1 2 0 7 6 1 0 8 2 1 0 9 4 1 0 10 3 1 0 11 4 1 0 12 8 2 0 13 8 1 0 14 9 2 0 15 9 1 0 16 11 1 0 17 12 1 0 18 14 1 0 19 15 2 0 20 13 2 0 21 20 1 0 22 19 1 0 5 7 2 0 21 17 2 0 18 22 2 0 M END > 98704 > Bioorg. Med. Chem. 11(8)-2003 1883-1899 > ERalpha > 5.0000 $$$$ SciTegic07090714482D 22 25 0 0 0 0 999 V2000 1.7138 -1.2033 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 0.2917 0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 N 0 0 2.1852 -2.6281 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 3.6221 -3.0405 0.0000 C 0 0 1.1007 -3.6669 0.0000 C 0 0 2.9039 -5.5373 0.0000 C 0 0 1.4624 -5.1227 0.0000 C 0 0 3.9838 -4.4963 0.0000 C 0 0 3.1933 -6.7019 0.0000 O 0 0 4.9397 -1.2009 0.0000 C 0 0 4.7275 1.3885 0.0000 C 0 0 6.2225 1.5110 0.0000 C 0 0 6.4347 -1.0783 0.0000 C 0 0 7.0761 0.2776 0.0000 C 0 0 2 1 2 0 3 4 2 0 4 1 1 0 5 2 1 0 6 2 1 0 7 1 1 0 8 5 1 0 9 4 1 0 10 11 1 0 11 6 2 0 12 7 2 0 13 7 1 0 14 15 1 0 15 13 2 0 16 12 1 0 17 14 1 0 18 9 1 0 19 9 2 0 20 19 1 0 21 18 2 0 22 20 2 0 3 5 1 0 16 14 2 0 8 10 2 0 21 22 1 0 M END > 133704 > J. Med. Chem. 47(24)-2004 5872-5893 > ERalpha > 5.6990 $$$$ SciTegic07090714482D 22 26 0 0 0 0 999 V2000 3.5459 0.5703 0.0000 C 0 0 2.1821 1.1407 0.0000 C 0 0 0.9908 0.2333 0.0000 C 0 0 -0.5894 2.3119 0.0000 C 0 0 1.9831 2.6391 0.0000 O 0 0 -0.4008 0.8268 0.0000 C 0 0 0.6025 3.2180 0.0000 C 0 0 2.5789 -0.5703 0.0000 C 0 0 5.0089 0.0248 0.0000 C 0 0 3.5459 2.2565 0.0000 C 0 0 6.1000 0.5703 0.0000 C 0 0 4.8106 2.8516 0.0000 C 0 0 3.7195 0.0000 0.0000 C 0 0 -1.9700 2.8908 0.0000 C 0 0 -1.3583 0.1034 0.0000 O 0 0 0.4139 4.7032 0.0000 C 0 0 5.1825 -0.5703 0.0000 C 0 0 6.1000 2.2565 0.0000 C 0 0 3.7195 1.5374 0.0000 C 0 0 -2.1587 4.3760 0.0000 C 0 0 -0.9667 5.2821 0.0000 C 0 0 -3.2652 4.8402 0.0000 O 0 0 2 1 1 0 3 2 2 0 4 7 2 0 5 2 1 0 6 3 1 0 7 5 1 0 8 1 1 0 9 1 1 0 10 1 1 0 11 9 1 0 12 10 1 0 13 8 1 0 14 4 1 0 15 6 2 0 16 7 1 0 17 11 1 0 18 12 1 0 19 12 1 0 20 21 1 0 21 16 2 0 22 20 1 0 13 19 1 0 11 18 1 0 13 17 1 0 4 6 1 0 14 20 2 0 M END > 114997 > J. Med. Chem. 46(23)-2003 5091-5094 > ERalpha > 5.8239 $$$$ SciTegic07090714482D 22 25 0 0 0 0 999 V2000 1.7138 -1.2033 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 -0.7475 0.0000 C 0 0 -0.9982 3.0140 0.0000 C 0 0 -2.2026 3.8859 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2243 3.8612 0.0000 S 0 0 -2.3155 0.7475 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.7246 5.3077 0.0000 C 0 0 -0.2247 5.2924 0.0000 C 0 0 4.9234 1.2700 0.0000 C 0 0 4.7453 -1.3220 0.0000 C 0 0 7.0791 -0.1803 0.0000 C 0 0 6.4199 1.1671 0.0000 C 0 0 6.2418 -1.4248 0.0000 C 0 0 -3.3560 -1.3452 0.0000 O 0 0 8.2762 -0.2625 0.0000 O 0 0 2 4 2 0 3 1 2 0 4 6 1 0 5 3 1 0 6 1 1 0 7 2 1 0 8 7 2 0 9 6 2 0 10 7 1 0 11 13 2 0 12 3 1 0 13 9 1 0 14 8 1 0 15 10 1 0 16 12 2 0 17 12 1 0 18 20 1 0 19 16 1 0 20 17 2 0 21 13 1 0 22 18 1 0 4 5 1 0 2 11 1 0 19 18 2 0 15 14 2 0 M END > 132785 > J. Med. Chem. 47(21)-2004 5021-5040 > ERalpha > 5.8729 $$$$ SciTegic07090714482D 22 24 0 0 0 0 999 V2000 3.8933 -3.7564 0.0000 C 0 0 2.5952 -3.0030 0.0000 C 0 0 5.4979 -5.5495 0.0000 N 0 0 2.5977 -1.5021 0.0000 C 0 0 6.2482 -4.2506 0.0000 N 0 0 4.0308 -5.2372 0.0000 C 0 0 5.2448 -3.1356 0.0000 C 0 0 3.8983 -0.7531 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 5.9857 -6.6458 0.0000 O 0 0 1.2924 -3.7481 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 3.9029 0.7470 0.0000 C 0 0 5.1951 -1.5070 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.2553 -3.1446 0.0000 C 0 0 5.2043 1.4930 0.0000 C 0 0 6.4964 -0.7610 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 6.5010 0.7390 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2 1 1 0 3 6 1 0 4 2 2 0 5 7 2 0 6 1 2 0 7 1 1 0 8 4 1 0 9 4 1 0 10 3 1 0 11 2 1 0 12 9 2 0 13 8 2 0 14 8 1 0 15 9 1 0 16 11 1 0 17 13 1 0 18 14 2 0 19 12 1 0 20 15 2 0 21 18 1 0 22 20 1 0 3 5 1 0 19 22 2 0 17 21 2 0 M END > 98694 > Bioorg. Med. Chem. 11(8)-2003 1883-1899 > ERalpha > 6.2218 $$$$ SciTegic07090714482D 22 24 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 N 0 0 -3.9122 1.4966 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -5.2109 0.7445 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2919 2.9980 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -0.0752 3.8536 0.0000 S 0 0 1.2964 1.4973 0.0000 C 0 0 -3.9141 2.6966 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 -2.5022 3.8623 0.0000 C 0 0 -0.5336 5.2819 0.0000 C 0 0 -2.0336 5.2872 0.0000 C 0 0 -6.2513 1.3425 0.0000 F 0 0 -6.2491 0.1426 0.0000 F 0 0 -5.2090 -0.4555 0.0000 F 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 3 1 0 6 3 1 0 7 12 1 0 8 1 1 0 9 6 1 0 10 5 2 0 11 2 2 0 12 8 1 0 13 7 2 0 14 6 2 0 15 9 1 0 16 14 1 0 17 4 1 0 18 4 1 0 19 4 1 0 20 13 1 0 21 10 1 0 22 20 1 0 5 7 1 0 15 16 2 0 21 20 2 0 M END > 174718 > Bioorg. Med. Chem. Lett. 14(11)-2004 2729-2733 > ERalpha > 6.4145 $$$$ SciTegic07090714482D 22 24 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 2.5987 1.5004 0.0000 C 0 0 -2.5987 -1.5004 0.0000 C 0 0 3.8991 0.7525 0.0000 C 0 0 2.5964 3.0004 0.0000 C 0 0 -3.8991 -0.7525 0.0000 C 0 0 -2.5964 -3.0004 0.0000 C 0 0 -5.1945 -3.0046 0.0000 C 0 0 5.1945 3.0046 0.0000 C 0 0 -5.1969 -1.5046 0.0000 C 0 0 3.8943 3.7525 0.0000 C 0 0 -3.8943 -3.7525 0.0000 C 0 0 5.1969 1.5046 0.0000 C 0 0 6.2328 3.6062 0.0000 O 0 0 -6.2328 -3.6062 0.0000 O 0 0 0.0000 2.7000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 2 3 1 0 3 5 2 0 4 1 2 0 5 1 1 0 6 4 1 0 7 4 1 0 8 3 1 0 9 7 2 0 10 7 1 0 11 8 2 0 12 8 1 0 13 17 1 0 14 16 1 0 15 11 1 0 16 10 2 0 17 12 2 0 18 9 1 0 19 14 1 0 20 13 1 0 21 6 1 0 22 5 1 0 2 6 2 0 18 14 2 0 15 13 2 0 M END > 97661 > Bioorg. Med. Chem. 11(4)-2003 629-657 > ERalpha > 6.7786 $$$$ SciTegic07090714482D 22 25 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2919 2.9980 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -0.0752 3.8536 0.0000 S 0 0 1.2964 1.4973 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 -2.5022 3.8623 0.0000 C 0 0 -0.5336 5.2819 0.0000 C 0 0 -2.0336 5.2872 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 -5.2125 0.7617 0.0000 C 0 0 -3.8985 3.0029 0.0000 C 0 0 -5.1925 3.7616 0.0000 C 0 0 -6.5065 1.5203 0.0000 C 0 0 -6.4965 3.0203 0.0000 C 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 10 1 0 6 1 1 0 7 4 1 0 8 3 2 0 9 1 1 0 10 6 1 0 11 5 2 0 12 4 2 0 13 7 1 0 14 12 1 0 15 11 1 0 16 8 1 0 17 15 1 0 18 9 1 0 19 9 2 0 20 19 1 0 21 18 2 0 22 20 2 0 3 5 1 0 21 22 1 0 13 14 2 0 16 15 2 0 M END > 174713 > Bioorg. Med. Chem. Lett. 14(11)-2004 2729-2733 > ERalpha > 7.3010 $$$$ SciTegic07090714482D 22 25 0 0 1 0 999 V2000 -1.4111 -2.4655 0.0000 C 0 0 -0.1225 -1.7068 0.0000 C 0 0 -2.6722 -1.7660 0.0000 C 0 0 1 0 0 0 -1.4192 -3.9506 0.0000 C 0 0 -0.1343 -0.2060 0.0000 C 0 0 1.1832 -2.4465 0.0000 C 0 0 -1.8173 -3.1978 0.0000 C 0 0 -2.6778 -4.6533 0.0000 C 0 0 2 0 0 0 -3.9309 -2.4687 0.0000 C 0 0 -1.4382 0.5357 0.0000 C 0 0 1.1976 -3.9465 0.0000 C 0 0 2.4752 -1.6843 0.0000 C 0 0 1.1598 0.5525 0.0000 C 0 0 -3.9103 -3.9341 0.0000 C 0 0 3.7956 -3.9218 0.0000 C 0 0 -0.1537 2.7941 0.0000 C 0 0 3.7813 -2.4219 0.0000 C 0 0 -1.4479 2.0357 0.0000 C 0 0 2.5037 -4.6841 0.0000 C 0 0 1.1501 2.0525 0.0000 C 0 0 4.8405 -4.5119 0.0000 O 0 0 -0.1615 3.9940 0.0000 O 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 2 1 0 6 2 1 0 3 7 1 6 8 4 1 0 9 3 1 0 10 5 1 0 11 6 2 0 12 6 1 0 13 5 2 0 14 8 1 0 15 17 1 0 16 20 2 0 17 12 2 0 18 10 2 0 19 11 1 0 20 13 1 0 21 15 1 0 22 16 1 0 8 7 1 6 9 14 1 0 19 15 2 0 16 18 1 0 M END > 110171 > J. Med. Chem. 46(9)-2003 1589-1602 > ERalpha > 9.3665 $$$$ SciTegic07090714482D 23 26 0 0 0 0 999 V2000 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 -1.2342 -2.1054 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -4.7428 1.4191 0.0000 O 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 -2.5366 -2.8511 0.0000 C 0 0 -2.5030 2.7388 0.0000 C 0 0 4.7737 -1.2093 0.0000 O 0 0 -2.5454 -4.3511 0.0000 C 0 0 -3.8314 -2.0935 0.0000 C 0 0 -5.1347 -2.8360 0.0000 C 0 0 -3.8488 -5.0935 0.0000 C 0 0 -5.1435 -4.3359 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 1 1 0 5 4 1 0 6 2 1 0 7 3 1 0 8 4 2 0 9 2 1 0 10 2 1 0 11 5 2 0 12 7 1 0 13 7 2 0 14 15 2 0 15 8 1 0 16 9 1 0 17 3 1 0 18 14 1 0 19 16 2 0 20 16 1 0 21 20 2 0 22 19 1 0 23 21 1 0 5 6 1 0 10 12 1 0 11 14 1 0 22 23 2 0 M END > 184375 > J. Med. Chem. 49(18)-2006 5404-5407 > ERalpha > 5.8239 $$$$ SciTegic07090714482D 23 26 0 0 0 0 999 V2000 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -0.9982 3.0140 0.0000 C 0 0 4.9234 1.2700 0.0000 C 0 0 4.7453 -1.3220 0.0000 C 0 0 7.0791 -0.1803 0.0000 C 0 0 6.4199 1.1671 0.0000 C 0 0 6.2418 -1.4248 0.0000 C 0 0 -3.3560 -1.3452 0.0000 O 0 0 8.2762 -0.2625 0.0000 O 0 0 -2.2894 3.7767 0.0000 C 0 0 0.3086 3.7509 0.0000 C 0 0 0.3235 5.2508 0.0000 C 0 0 -2.2745 5.2767 0.0000 C 0 0 -0.9680 6.0137 0.0000 C 0 0 2 1 2 0 3 2 1 0 4 5 1 0 5 1 1 0 6 4 2 0 7 5 2 0 8 2 1 0 9 10 2 0 10 7 1 0 11 6 1 0 12 8 2 0 13 8 1 0 14 16 1 0 15 12 1 0 16 13 2 0 17 10 1 0 18 14 1 0 19 11 2 0 20 11 1 0 21 20 2 0 22 19 1 0 23 21 1 0 4 3 1 0 6 9 1 0 15 14 2 0 22 23 2 0 M END > 132781 > J. Med. Chem. 47(21)-2004 5021-5040 > ERalpha > 5.8861 $$$$ SciTegic07090714482D 23 25 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 N 0 0 -3.9122 1.4966 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -5.2109 0.7445 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -3.9141 2.6966 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 -1.2919 2.9980 0.0000 C 0 0 -6.2513 1.3425 0.0000 F 0 0 -6.2491 0.1426 0.0000 F 0 0 -5.2090 -0.4555 0.0000 F 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 0.0099 3.7437 0.0000 C 0 0 -2.5882 3.7528 0.0000 C 0 0 -2.5829 5.2528 0.0000 C 0 0 0.0151 5.2437 0.0000 C 0 0 -1.2813 5.9982 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 3 1 0 6 10 1 0 7 1 1 0 8 5 2 0 9 2 2 0 10 7 1 0 11 6 2 0 12 3 1 0 13 4 1 0 14 4 1 0 15 4 1 0 16 11 1 0 17 8 1 0 18 16 1 0 19 12 2 0 20 12 1 0 21 20 2 0 22 19 1 0 23 21 1 0 5 6 1 0 17 16 2 0 22 23 2 0 M END > 174719 > Bioorg. Med. Chem. Lett. 14(11)-2004 2729-2733 > ERalpha > 6.6289 $$$$ SciTegic07090714482D 24 28 0 0 0 0 999 V2000 -2.2941 0.3277 0.0000 C 0 0 -3.1017 -0.9129 0.0000 C 0 0 -0.7608 -1.5450 0.0000 C 0 0 -0.8310 0.0000 0.0000 C 0 0 0.5384 -2.2472 0.0000 C 0 0 -2.1887 -2.0483 0.0000 C 0 0 2.4345 -3.7571 0.0000 N 0 0 -2.9729 1.6854 0.0000 C 0 0 2.9729 -2.3643 0.0000 N 0 0 1.8025 -1.4162 0.0000 C 0 0 0.3979 0.7608 0.0000 C 0 0 -3.8316 -2.2213 0.0000 C 0 0 0.9598 -3.7220 0.0000 C 0 0 -4.6115 -0.8310 0.0000 C 0 0 -4.4945 1.7674 0.0000 C 0 0 1.7322 0.0936 0.0000 C 0 0 -5.0425 2.8349 0.0000 O 0 0 -5.3021 0.5033 0.0000 C 0 0 -5.3323 -2.2434 0.0000 C 0 0 -6.0653 -3.5522 0.0000 C 0 0 -6.0994 -0.9544 0.0000 C 0 0 -7.5992 -0.9740 0.0000 C 0 0 -7.5652 -3.5719 0.0000 C 0 0 -8.3321 -2.2828 0.0000 C 0 0 2 1 1 0 3 4 1 0 4 1 1 0 5 3 2 0 6 2 1 0 7 13 2 0 8 1 2 0 9 10 1 0 10 16 2 0 11 4 2 0 12 2 1 0 13 5 1 0 14 2 1 0 15 8 1 0 16 11 1 0 17 15 2 0 18 15 1 0 19 12 1 0 20 19 1 0 21 19 2 0 22 21 1 0 23 20 2 0 24 22 2 0 3 6 1 0 14 18 1 0 5 10 1 0 9 7 1 0 23 24 1 0 M END > 184367 > J. Med. Chem. 49(18)-2006 5404-5407 > ERalpha > 5.4089 $$$$ SciTegic07090714482D 24 27 0 0 0 0 999 V2000 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 4.0872 0.0382 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 2.1852 -2.6281 0.0000 C 0 0 4.7008 -0.9930 0.0000 O 0 0 4.8208 1.3475 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 1.3452 0.0000 O 0 0 1.2781 -3.8165 0.0000 C 0 0 3.6753 -2.8147 0.0000 C 0 0 6.3207 1.3698 0.0000 C 0 0 4.0518 2.6354 0.0000 C 0 0 4.2537 -4.1987 0.0000 C 0 0 7.0514 2.6798 0.0000 C 0 0 4.7825 3.9454 0.0000 C 0 0 1.8565 -5.2005 0.0000 C 0 0 3.3443 -5.3916 0.0000 C 0 0 6.2823 3.9676 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 3 1 0 5 2 1 0 6 1 1 0 7 4 2 0 8 5 2 0 9 2 1 0 10 6 2 0 11 6 1 0 12 7 1 0 13 8 1 0 14 12 1 0 15 9 2 0 16 9 1 0 17 11 2 0 18 11 1 0 19 16 2 0 20 17 1 0 21 18 2 0 22 15 1 0 23 19 1 0 24 21 1 0 5 4 1 0 13 12 2 0 20 24 2 0 22 23 2 0 M END > 63112 > Bioorg. Med. Chem. Lett. 12(20)-2002 2875-2878 > ERalpha > 5.8539 $$$$ SciTegic07090714482D 24 27 0 0 0 0 999 V2000 1.6963 1.2270 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 0.2809 0.7508 0.0000 C 0 0 0.3025 -0.7441 0.0000 C 0 0 1.7310 -1.1793 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 2.1474 2.6557 0.0000 C 0 0 -1.0245 1.4978 0.0000 C 0 0 -0.9808 -1.5284 0.0000 C 0 0 4.9234 1.2700 0.0000 C 0 0 4.7453 -1.3220 0.0000 C 0 0 -2.3044 -0.7817 0.0000 C 0 0 -2.3260 0.7132 0.0000 C 0 0 7.0791 -0.1803 0.0000 C 0 0 3.6126 2.9809 0.0000 C 0 0 6.2418 -1.4248 0.0000 C 0 0 6.4199 1.1671 0.0000 C 0 0 -3.3363 -1.3943 0.0000 O 0 0 8.2762 -0.2625 0.0000 O 0 0 4.0664 4.4107 0.0000 C 0 0 4.6241 1.8731 0.0000 C 0 0 6.0891 2.1951 0.0000 C 0 0 5.5314 4.7326 0.0000 C 0 0 6.5428 3.6249 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 3 2 0 5 2 1 0 6 2 1 0 7 1 1 0 8 3 1 0 9 4 1 0 10 6 1 0 11 6 2 0 12 13 1 0 13 8 2 0 14 16 2 0 15 7 1 0 16 11 1 0 17 10 2 0 18 12 1 0 19 14 1 0 20 15 1 0 21 15 2 0 22 21 1 0 23 20 2 0 24 22 2 0 4 5 1 0 12 9 2 0 17 14 1 0 23 24 1 0 M END > 161796 > J. Med. Chem. 48(19)-2005 5989-6003 > ERalpha > 7.4202 $$$$ SciTegic07090714482D 24 27 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 0.0114 3.7445 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 -5.2125 0.7617 0.0000 C 0 0 -3.8985 3.0029 0.0000 C 0 0 0.0193 5.2445 0.0000 C 0 0 1.3066 2.9877 0.0000 C 0 0 -5.1925 3.7616 0.0000 C 0 0 -6.5065 1.5203 0.0000 C 0 0 2.6095 3.7310 0.0000 C 0 0 1.3222 5.9877 0.0000 C 0 0 -6.4965 3.0203 0.0000 C 0 0 2.6174 5.2309 0.0000 C 0 0 2 1 1 0 3 2 1 0 4 9 1 0 5 1 1 0 6 3 2 0 7 2 1 0 8 1 1 0 9 5 1 0 10 4 2 0 11 10 1 0 12 6 1 0 13 7 1 0 14 11 1 0 15 8 2 0 16 8 1 0 17 13 2 0 18 13 1 0 19 16 2 0 20 15 1 0 21 18 2 0 22 17 1 0 23 19 1 0 24 21 1 0 3 4 1 0 20 23 2 0 12 11 2 0 22 24 2 0 M END > 174717 > Bioorg. Med. Chem. Lett. 14(11)-2004 2729-2733 > ERalpha > 8.1739 $$$$ SciTegic07090714482D 25 28 0 0 0 0 999 V2000 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 1.2964 -1.4973 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 2.9980 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 -5.2125 0.7617 0.0000 C 0 0 -3.8985 3.0029 0.0000 C 0 0 -6.4965 3.0203 0.0000 C 0 0 -5.1925 3.7616 0.0000 C 0 0 -6.5065 1.5203 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 -7.5317 3.6272 0.0000 O 0 0 2.5942 3.7503 0.0000 C 0 0 -0.0038 3.7460 0.0000 C 0 0 -0.0063 5.2460 0.0000 C 0 0 2.5918 5.2503 0.0000 C 0 0 1.2915 5.9981 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 2 2 0 6 3 1 0 7 6 2 0 8 4 2 0 9 3 1 0 10 1 2 0 11 5 1 0 12 5 1 0 13 11 2 0 14 9 2 0 15 9 1 0 16 17 1 0 17 15 2 0 18 14 1 0 19 13 1 0 20 16 1 0 21 12 2 0 22 12 1 0 23 22 2 0 24 21 1 0 25 23 1 0 4 7 1 0 18 16 2 0 8 13 1 0 24 25 2 0 M END > 169142 > J. Med. Chem. 49(8)-2006 2440-2455 > ERalpha > 3.9933 $$$$ SciTegic07090714482D 25 28 0 0 0 0 999 V2000 -1.2964 -1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 3.8890 3.0026 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 5.1872 3.7556 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 3.8911 1.5017 0.0000 O 0 0 1.2964 -1.4973 0.0000 C 0 0 5.3250 5.2365 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 -1.2919 -2.9980 0.0000 C 0 0 6.5386 3.1346 0.0000 C 0 0 2.8487 3.6008 0.0000 O 0 0 -3.6486 1.3517 0.0000 O 0 0 6.7923 5.5484 0.0000 C 0 0 7.5423 4.2493 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 -2.5891 -3.7515 0.0000 C 0 0 0.0089 -3.7449 0.0000 C 0 0 0.0127 -5.2449 0.0000 C 0 0 -2.5853 -5.2515 0.0000 C 0 0 -1.2844 -5.9982 0.0000 C 0 0 2 3 1 0 3 1 1 0 4 5 1 0 5 7 1 0 6 10 1 0 7 1 2 0 8 6 1 0 9 2 2 0 10 13 1 0 11 3 2 0 12 8 1 0 13 20 2 0 14 1 1 0 15 8 2 0 16 6 2 0 17 5 2 0 18 12 1 0 19 15 1 0 20 11 1 0 21 14 1 0 22 14 2 0 23 22 1 0 24 21 2 0 25 23 2 0 4 2 1 0 25 24 1 0 13 9 1 0 18 19 2 0 M END > 151746 > J. Med. Chem. 48(10)-2005 3463-3466 > ERalpha > 5.6345 $$$$ SciTegic07090714482D 25 29 0 0 0 0 999 V2000 0.4920 0.2987 0.0000 C 0 0 0.4920 -1.1421 0.0000 C 0 0 -0.7380 -1.8801 0.0000 C 0 0 -2.0031 0.2987 0.0000 C 0 0 -2.0031 -1.1421 0.0000 C 0 0 1.9328 0.0879 0.0000 C 0 0 0.2636 1.7396 0.0000 C 0 0 1.7979 -1.8816 0.0000 C 0 0 1.5463 2.4073 0.0000 C 0 0 2.5830 1.3881 0.0000 C 0 0 -3.2858 1.0016 0.0000 C 0 0 -3.2683 -1.8626 0.0000 C 0 0 1.8045 -3.3820 0.0000 C 0 0 -4.5334 -1.1421 0.0000 C 0 0 -4.5334 0.2987 0.0000 C 0 0 3.1068 -4.1265 0.0000 C 0 0 -5.5708 -1.7452 0.0000 O 0 0 3.0940 -1.1265 0.0000 C 0 0 3.1119 -5.3265 0.0000 O 0 0 4.3962 -1.8710 0.0000 C 0 0 3.9535 1.7571 0.0000 C 0 0 1.9153 3.7954 0.0000 C 0 0 4.4026 -3.3710 0.0000 C 0 0 4.3401 3.1628 0.0000 C 0 0 3.3034 4.1820 0.0000 C 0 0 2 1 1 0 3 2 2 0 4 1 1 0 5 4 1 0 6 1 1 0 7 1 1 0 8 2 1 0 9 7 1 0 10 6 1 0 11 4 2 0 12 5 2 0 13 8 2 0 14 15 2 0 15 11 1 0 16 13 1 0 17 14 1 0 18 8 1 0 19 16 1 0 20 18 2 0 21 10 2 0 22 9 2 0 23 20 1 0 24 21 1 0 25 22 1 0 9 10 1 0 5 3 1 0 25 24 2 0 12 14 1 0 16 23 2 0 M END > 100690 > Bioorg. Med. Chem. Lett. 13(3)-2003 479-483 > ERalpha > 7.4685 $$$$ SciTegic07090714482D 25 28 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 -1.2919 -2.9980 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -3.9122 1.4966 0.0000 C 0 0 -2.5891 -3.7515 0.0000 C 0 0 0.0089 -3.7449 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 -1.2844 -5.9982 0.0000 C 0 0 0.0127 -5.2449 0.0000 C 0 0 -2.5853 -5.2515 0.0000 C 0 0 -5.2109 0.7445 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 -1.2813 -7.1982 0.0000 O 0 0 -6.5125 1.4901 0.0000 C 0 0 -5.2061 -0.7556 0.0000 C 0 0 -6.5027 -1.5098 0.0000 C 0 0 -7.8091 0.7359 0.0000 C 0 0 -7.8042 -0.7641 0.0000 C 0 0 2 4 1 0 3 5 1 0 4 6 1 0 5 1 1 0 6 1 1 0 7 2 2 0 8 4 1 0 9 3 2 0 10 1 1 0 11 8 1 0 12 8 2 0 13 9 1 0 14 7 1 0 15 16 2 0 16 12 1 0 17 11 2 0 18 10 1 0 19 13 1 0 20 15 1 0 21 18 2 0 22 18 1 0 23 22 2 0 24 21 1 0 25 23 1 0 2 3 1 0 24 25 2 0 17 15 1 0 14 13 2 0 M END > 174741 > Bioorg. Med. Chem. Lett. 14(11)-2004 2729-2733 > ERalpha > 7.6968 $$$$ SciTegic07090714482D 26 29 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -3.9086 -1.5029 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 -3.9097 3.0028 0.0000 C 0 0 -5.2071 0.7519 0.0000 C 0 0 -3.9097 -3.0028 0.0000 C 0 0 -5.2071 -0.7519 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 -6.5078 -3.0010 0.0000 C 0 0 -6.5078 3.0010 0.0000 C 0 0 -5.2093 -3.7519 0.0000 C 0 0 -5.2093 3.7519 0.0000 C 0 0 -6.5067 -1.5010 0.0000 C 0 0 -6.5067 1.5010 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 -7.5474 3.6002 0.0000 O 0 0 -7.5474 -3.6002 0.0000 O 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 5 1 0 7 1 1 0 8 2 1 0 9 5 2 0 10 6 2 0 11 3 2 0 12 7 2 0 13 7 1 0 14 8 2 0 15 8 1 0 16 17 2 0 17 9 1 0 18 22 1 0 19 23 1 0 20 14 1 0 21 12 1 0 22 15 2 0 23 13 2 0 24 16 1 0 25 19 1 0 26 18 1 0 21 19 2 0 6 4 1 0 20 18 2 0 10 16 1 0 M END > 169133 > J. Med. Chem. 49(8)-2006 2440-2455 > ERalpha > 4.3145 $$$$ SciTegic07090714482D 26 30 0 0 0 0 999 V2000 0.4500 0.5900 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 -1.6100 2.2500 0.0000 O 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1.6100 -2.2500 0.0000 O 0 0 0.0800 -2.0200 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 0.9713 3.1640 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -6.2586 0.1953 0.0000 O 0 0 6.2601 -0.1538 0.0000 O 0 0 0.5073 4.5886 0.0000 C 0 0 2.4389 2.8510 0.0000 C 0 0 3.4421 3.9662 0.0000 C 0 0 1.5105 5.7038 0.0000 C 0 0 2.9778 5.3926 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 3 1 0 5 4 1 0 6 2 1 0 7 1 1 0 8 7 1 0 9 8 1 0 10 2 1 0 11 5 2 0 12 8 2 0 13 6 2 0 14 7 2 0 15 3 1 0 16 11 1 0 17 18 2 0 18 14 1 0 19 13 1 0 20 16 1 0 21 17 1 0 22 15 2 0 23 15 1 0 24 23 2 0 25 22 1 0 26 24 1 0 9 10 1 0 6 5 1 0 17 12 1 0 19 16 2 0 25 26 2 0 M END > 169875 > J. Med. Chem. 49(11)-2006 3056-3059 > ERalpha > 13.0000 $$$$ SciTegic07090714482D 27 30 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 S 0 0 -3.9086 1.5029 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 -3.9097 3.0028 0.0000 C 0 0 -5.2071 0.7519 0.0000 C 0 0 -3.9067 -3.0027 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 -6.5078 3.0010 0.0000 C 0 0 -3.8958 -6.0028 0.0000 C 0 0 -6.5067 1.5010 0.0000 C 0 0 -5.2093 3.7519 0.0000 C 0 0 -5.2030 -3.7575 0.0000 C 0 0 -2.6050 -3.7481 0.0000 C 0 0 -2.5995 -5.2481 0.0000 C 0 0 -5.1976 -5.2575 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 -7.5474 3.6002 0.0000 O 0 0 -3.8915 -7.2028 0.0000 O 0 0 2 1 2 0 3 1 1 0 4 3 1 0 5 2 1 0 6 4 1 0 7 2 1 0 8 1 1 0 9 6 2 0 10 4 2 0 11 3 2 0 12 8 2 0 13 8 1 0 14 7 1 0 15 16 2 0 16 10 1 0 17 19 1 0 18 23 1 0 19 13 2 0 20 12 1 0 21 14 2 0 22 14 1 0 23 22 2 0 24 21 1 0 25 15 1 0 26 17 1 0 27 18 1 0 20 17 2 0 6 5 1 0 9 15 1 0 24 18 2 0 M END > 103554 > Bioorg. Med. Chem. Lett. 13(8)-2003 1475-1478 > ERalpha > 5.7305 $$$$ SciTegic07090714482D 27 29 0 0 0 0 999 V2000 1.2983 -0.7512 0.0000 C 0 0 2.5977 -1.5021 0.0000 C 0 0 -1.0556 -0.2517 0.0000 N 0 0 3.8983 -0.7531 0.0000 C 0 0 -0.3024 1.0455 0.0000 N 0 0 -0.0546 -1.3689 0.0000 C 0 0 1.1640 0.7300 0.0000 C 0 0 3.9008 0.7478 0.0000 C 0 0 4.6498 3.0345 0.0000 S 0 0 5.1139 1.6081 0.0000 C 0 0 2.5967 -3.0029 0.0000 C 0 0 2.6869 1.6071 0.0000 C 0 0 3.1498 3.0339 0.0000 C 0 0 -2.5463 -0.4016 0.0000 O 0 0 -7.2878 1.7334 0.0000 N 0 0 5.1955 -1.5079 0.0000 C 0 0 -4.9171 0.6659 0.0000 C 0 0 -5.7945 1.8835 0.0000 C 0 0 -3.4238 0.8160 0.0000 C 0 0 3.8942 -3.7556 0.0000 C 0 0 1.2961 -3.7502 0.0000 C 0 0 -7.9893 2.7069 0.0000 C 0 0 -7.7805 0.6392 0.0000 C 0 0 5.1921 -2.7079 0.0000 C 0 0 3.8911 -5.2556 0.0000 C 0 0 1.2930 -5.2502 0.0000 C 0 0 2.5905 -6.0029 0.0000 C 0 0 2 1 1 0 3 6 1 0 4 2 2 0 5 7 2 0 6 1 2 0 7 1 1 0 8 4 1 0 9 10 1 0 10 8 2 0 11 2 1 0 12 8 1 0 13 12 2 0 14 3 1 0 15 18 1 0 16 4 1 0 17 19 1 0 18 17 1 0 19 14 1 0 20 11 2 0 21 11 1 0 22 15 1 0 23 15 1 0 24 16 1 0 25 20 1 0 26 21 2 0 27 26 1 0 5 3 1 0 25 27 2 0 13 9 1 0 M END > 98702 > Bioorg. Med. Chem. 11(8)-2003 1883-1899 > ERalpha > 5.7696 $$$$ SciTegic07090714482D 28 31 0 0 1 0 999 V2000 -1.2964 -1.4973 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 2 0 0 0 -2.6111 -0.7486 0.0000 C 0 0 1 0 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -3.9086 -1.5029 0.0000 C 0 0 -9.1031 -7.5069 0.0000 N 0 0 -1.2928 2.6973 0.0000 O 0 0 -3.9097 -3.0028 0.0000 C 0 0 -5.2071 -0.7519 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 -6.5078 -3.0010 0.0000 C 0 0 -6.5067 -1.5010 0.0000 C 0 0 -5.2093 -3.7519 0.0000 C 0 0 -3.6486 1.3517 0.0000 C 0 0 -7.8065 -3.7531 0.0000 O 0 0 -9.1042 -6.0061 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 -7.8054 -5.2540 0.0000 C 0 0 -10.4000 -8.2606 0.0000 C 0 0 -7.8020 -8.2535 0.0000 C 0 0 -7.7978 -9.7535 0.0000 C 0 0 -10.3959 -9.7606 0.0000 C 0 0 -9.0948 -10.5070 0.0000 C 0 0 2 5 1 0 3 1 1 0 4 3 2 0 5 6 1 0 6 1 1 0 7 3 1 0 8 4 1 0 6 9 1 6 10 21 1 0 11 2 2 0 12 9 2 0 13 9 1 0 14 7 2 0 15 14 1 0 16 17 1 0 17 13 2 0 18 12 1 0 5 19 1 6 20 16 1 0 21 23 1 0 22 14 1 0 23 20 1 0 24 10 1 0 25 10 1 0 26 25 1 0 27 24 1 0 28 26 1 0 4 2 1 0 18 16 2 0 8 15 2 0 27 28 1 0 M END > 171548 > Bioorg. Med. Chem. Lett. 14(6)-2004 1417-1421 > ERalpha > 5.4482 $$$$ SciTegic07090714482D 28 30 0 0 0 0 999 V2000 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 3.8982 -0.7550 0.0000 C 0 0 10.3986 1.4859 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 11.4367 0.8840 0.0000 O 0 0 5.1971 -1.5054 0.0000 C 0 0 3.8989 0.7451 0.0000 C 0 0 7.7986 1.4914 0.0000 O 0 0 9.0970 0.7386 0.0000 C 0 0 6.4970 0.7441 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 10.4011 2.6859 0.0000 O 0 0 5.1982 1.4946 0.0000 C 0 0 6.4964 -0.7559 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.2925 -3.7494 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 3.8934 -5.2570 0.0000 C 0 0 5.1925 -3.0070 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 0.2552 -3.1461 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 6.4915 -3.7571 0.0000 C 0 0 6.4915 -5.2571 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 12 1 0 6 3 2 0 7 2 1 0 8 5 2 0 9 4 1 0 10 4 2 0 11 13 1 0 12 11 1 0 13 16 2 0 14 6 1 0 15 5 1 0 16 10 1 0 17 9 2 0 18 3 1 0 19 2 1 0 20 14 1 0 21 18 2 0 22 7 1 0 23 7 2 0 24 21 1 0 25 19 1 0 26 22 2 0 27 23 1 0 28 27 2 0 17 13 1 0 24 14 2 0 28 26 1 0 M END > 52921 > J. Med. Chem. 42(16)-1999 3126-3133 > ERalpha > 5.8416 $$$$ SciTegic07090714482D 29 32 0 0 0 0 999 V2000 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 3.6500 2.9355 0.0000 N 0 0 4.0896 0.0290 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1.3808 3.5211 0.0000 O 0 0 4.9234 1.2700 0.0000 C 0 0 4.7453 -1.3220 0.0000 C 0 0 4.1182 4.3614 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 7.0791 -0.1803 0.0000 C 0 0 5.0484 7.2137 0.0000 C 0 0 6.2418 -1.4248 0.0000 C 0 0 6.4199 1.1671 0.0000 C 0 0 5.5858 4.6718 0.0000 C 0 0 3.1158 5.4773 0.0000 C 0 0 3.5808 6.9034 0.0000 C 0 0 6.0509 6.0979 0.0000 C 0 0 -3.3560 1.3452 0.0000 O 0 0 8.2762 -0.2625 0.0000 O 0 0 5.4204 8.3546 0.0000 O 0 0 3.3606 -2.8684 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 3 1 0 5 3 1 0 6 2 1 0 7 5 1 0 8 1 1 0 9 6 1 0 10 4 1 0 11 5 2 0 12 8 1 0 13 8 2 0 14 7 1 0 15 2 1 0 16 10 2 0 17 9 2 0 18 20 2 0 19 24 1 0 20 13 1 0 21 12 2 0 22 14 2 0 23 14 1 0 24 23 2 0 25 22 1 0 26 16 1 0 27 18 1 0 28 19 1 0 29 15 1 0 4 6 2 0 21 18 1 0 16 17 1 0 25 19 2 0 M END > 161783 > J. Med. Chem. 48(19)-2005 5989-6003 > ERalpha > 5.2441 $$$$ SciTegic07090714482D 29 33 0 0 0 0 999 V2000 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.5059 3.0395 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 -1.2342 -2.1054 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -4.7428 1.4191 0.0000 O 0 0 -3.8107 3.7796 0.0000 C 0 0 -1.2127 3.7996 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 -2.5291 6.0395 0.0000 C 0 0 -2.5366 -2.8511 0.0000 C 0 0 -1.2243 5.2996 0.0000 C 0 0 -3.8223 5.2795 0.0000 C 0 0 4.7737 -1.2093 0.0000 O 0 0 -2.5384 7.2395 0.0000 O 0 0 -2.5454 -4.3511 0.0000 C 0 0 -3.8314 -2.0935 0.0000 C 0 0 -5.1347 -2.8360 0.0000 C 0 0 -3.8488 -5.0935 0.0000 C 0 0 -5.1435 -4.3359 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 1 1 0 5 4 1 0 6 2 1 0 7 3 1 0 8 3 1 0 9 4 2 0 10 2 1 0 11 2 1 0 12 5 2 0 13 7 1 0 14 7 2 0 15 8 2 0 16 8 1 0 17 18 2 0 18 9 1 0 19 21 1 0 20 10 1 0 21 16 2 0 22 15 1 0 23 17 1 0 24 19 1 0 25 20 2 0 26 20 1 0 27 26 2 0 28 25 1 0 29 27 1 0 5 6 1 0 11 13 1 0 12 17 1 0 22 19 2 0 28 29 2 0 M END > 184379 > J. Med. Chem. 49(18)-2006 5404-5407 > ERalpha > 6.6576 $$$$ SciTegic07090714482D 29 32 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 2.5987 1.5004 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -2.5973 1.5031 0.0000 C 0 0 3.8991 0.7525 0.0000 C 0 0 2.5964 3.0004 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 -2.5951 3.0039 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 5.1945 3.0046 0.0000 C 0 0 -2.5847 6.0040 0.0000 C 0 0 3.8943 3.7525 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 5.1969 1.5046 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 -3.8916 3.7585 0.0000 C 0 0 -1.2935 3.7495 0.0000 C 0 0 -1.2883 5.2495 0.0000 C 0 0 -3.8864 5.2585 0.0000 C 0 0 6.2328 3.6062 0.0000 O 0 0 0.0067 -7.2009 0.0000 O 0 0 -2.5806 7.2040 0.0000 O 0 0 2 1 1 0 3 1 2 0 4 2 2 0 5 6 2 0 6 3 1 0 7 2 1 0 8 3 1 0 9 5 1 0 10 7 1 0 11 7 2 0 12 8 1 0 13 8 2 0 14 9 1 0 15 19 2 0 16 18 2 0 17 25 1 0 18 11 1 0 19 13 1 0 20 10 2 0 21 12 2 0 22 6 1 0 23 14 2 0 24 14 1 0 25 24 2 0 26 23 1 0 27 16 1 0 28 15 1 0 29 17 1 0 4 5 1 0 21 15 1 0 16 20 1 0 26 17 2 0 M END > 97646 > Bioorg. Med. Chem. 11(4)-2003 629-657 > ERalpha > 7.2557 $$$$ SciTegic07090714482D 29 32 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 2.5987 1.5004 0.0000 C 0 0 0.0000 3.0008 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 3.8991 0.7525 0.0000 C 0 0 2.5964 3.0004 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 -1.3002 3.7488 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 -0.0048 6.0009 0.0000 C 0 0 5.1945 3.0046 0.0000 C 0 0 3.8943 3.7525 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 1.2954 5.2529 0.0000 C 0 0 5.1969 1.5046 0.0000 C 0 0 -1.3026 5.2488 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 6.2328 3.6062 0.0000 O 0 0 0.0067 -7.2009 0.0000 O 0 0 -0.0067 7.2009 0.0000 O 0 0 -3.6387 0.8962 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 5 1 0 7 2 1 0 8 4 1 0 9 3 1 0 10 7 1 0 11 7 2 0 12 8 2 0 13 8 1 0 14 9 1 0 15 9 2 0 16 24 2 0 17 23 1 0 18 19 2 0 19 11 1 0 20 14 2 0 21 12 1 0 22 10 2 0 23 13 2 0 24 15 1 0 25 6 1 0 26 18 1 0 27 16 1 0 28 17 1 0 29 25 1 0 6 4 2 0 16 20 1 0 22 18 1 0 21 17 2 0 M END > 97640 > Bioorg. Med. Chem. 11(4)-2003 629-657 > ERalpha > 9.2007 $$$$ SciTegic07090714482D 30 34 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2760 7.4990 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2702 10.4991 0.0000 N 0 0 1.2964 1.4973 0.0000 C 0 0 -1.2919 2.9980 0.0000 C 0 0 -1.2813 5.9982 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0245 8.2466 0.0000 C 0 0 -2.5736 8.2516 0.0000 C 0 0 0.0151 5.2437 0.0000 C 0 0 -2.5829 5.2528 0.0000 C 0 0 0.0099 3.7437 0.0000 C 0 0 -2.5882 3.7528 0.0000 C 0 0 0.0274 9.7466 0.0000 C 0 0 -2.5707 9.7516 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 -1.2679 11.6991 0.0000 C 0 0 -5.2125 0.7617 0.0000 C 0 0 -3.8985 3.0029 0.0000 C 0 0 -5.1925 3.7616 0.0000 C 0 0 -6.5065 1.5203 0.0000 C 0 0 -6.4965 3.0203 0.0000 C 0 0 2 1 1 0 3 2 1 0 4 10 1 0 5 12 1 0 6 1 1 0 7 21 1 0 8 3 2 0 9 2 1 0 10 17 1 0 11 1 1 0 12 6 1 0 13 5 2 0 14 4 1 0 15 4 1 0 16 18 1 0 17 19 2 0 18 9 2 0 19 9 1 0 20 14 1 0 21 15 1 0 22 13 1 0 23 8 1 0 24 22 1 0 25 7 1 0 26 11 2 0 27 11 1 0 28 27 2 0 29 26 1 0 30 28 1 0 5 3 1 0 30 29 2 0 10 16 2 0 22 23 2 0 7 20 1 0 M END > 146880 > J. Med. Chem. 48(2)-2005 364-379 > ERalpha > 6.7328 $$$$ SciTegic07090714482D 30 33 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -3.9122 1.4966 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -1.2919 2.9980 0.0000 C 0 0 1.3423 10.4878 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 -3.9141 2.6966 0.0000 O 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0099 3.7437 0.0000 C 0 0 -2.5882 3.7528 0.0000 C 0 0 -5.2109 0.7445 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 -1.2813 5.9982 0.0000 C 0 0 0.0151 5.2437 0.0000 C 0 0 -2.5829 5.2528 0.0000 C 0 0 -1.2729 7.4990 0.0000 O 0 0 0.0389 9.7438 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 0.0305 8.2430 0.0000 C 0 0 1.4905 11.9677 0.0000 C 0 0 2.6894 9.8574 0.0000 C 0 0 -6.5121 1.4924 0.0000 C 0 0 2.9599 12.2693 0.0000 C 0 0 3.7008 10.9650 0.0000 C 0 0 -7.5506 0.8910 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 10 1 0 6 1 1 0 7 4 2 0 8 2 1 0 9 22 1 0 10 6 1 0 11 3 2 0 12 5 2 0 13 8 2 0 14 8 1 0 15 3 1 0 16 12 1 0 17 7 1 0 18 20 1 0 19 13 1 0 20 14 2 0 21 18 1 0 22 24 1 0 23 16 1 0 24 21 1 0 25 9 1 0 26 9 1 0 27 15 1 0 28 25 1 0 29 26 1 0 30 27 1 0 4 5 1 0 19 18 2 0 17 16 2 0 28 29 1 0 M END > 174730 > Bioorg. Med. Chem. Lett. 14(11)-2004 2729-2733 > ERalpha > 7.3536 $$$$ SciTegic07090714482D 30 34 0 0 1 0 999 V2000 -1.2964 1.4973 0.0000 S 0 0 -1.2964 -1.4973 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 1 0 0 0 -2.6111 -0.7486 0.0000 C 0 0 2 0 0 0 0.0000 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -7.8080 -3.7504 0.0000 N 0 0 1.2964 1.4973 0.0000 C 0 0 -3.9086 -1.5029 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -6.5078 -3.0010 0.0000 C 0 0 -10.4096 -5.2445 0.0000 N 0 0 1.2964 -1.4973 0.0000 C 0 0 -5.2093 -3.7519 0.0000 C 0 0 -6.5067 -1.5010 0.0000 C 0 0 -3.9097 -3.0028 0.0000 C 0 0 -5.2071 -0.7519 0.0000 C 0 0 -5.2125 0.7617 0.0000 C 0 0 -3.8985 3.0029 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 -6.4965 3.0203 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 -5.1925 3.7616 0.0000 C 0 0 -6.5065 1.5203 0.0000 C 0 0 -7.8115 -5.2505 0.0000 C 0 0 -9.1054 -2.9975 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 -7.5317 3.6272 0.0000 O 0 0 -10.4061 -3.7445 0.0000 C 0 0 -9.1123 -5.9975 0.0000 C 0 0 2 6 1 0 3 1 1 0 4 3 1 0 5 1 1 0 6 5 2 0 7 11 1 0 8 5 1 0 4 9 1 1 3 10 1 1 11 15 1 0 12 29 1 0 13 6 1 0 14 16 1 0 15 17 2 0 16 9 2 0 17 9 1 0 18 10 2 0 19 10 1 0 20 8 2 0 21 23 1 0 22 20 1 0 23 19 2 0 24 18 1 0 25 7 1 0 26 7 1 0 27 20 1 0 28 21 1 0 29 26 1 0 30 25 1 0 2 4 1 0 22 13 2 0 24 21 2 0 14 11 2 0 30 12 1 0 M END > 176979 > Bioorg. Med. Chem. Lett. 14(14)-2004 3747-3751 > ERalpha > 8.3565 $$$$ SciTegic07090714482D 31 34 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 2.5987 -1.5004 0.0000 N 0 0 5.1945 -3.0045 0.0000 N 0 0 -2.5972 -1.5031 0.0000 N 0 0 -0.0031 3.0008 0.0000 N 0 0 -3.8808 -8.2579 0.0000 C 0 0 -3.8912 -5.2578 0.0000 C 0 0 -5.1824 -7.5124 0.0000 C 0 0 -2.5843 -7.5034 0.0000 C 0 0 3.8991 -0.7525 0.0000 C 0 0 2.5965 -3.0004 0.0000 C 0 0 -5.1876 -6.0124 0.0000 C 0 0 -2.5895 -6.0034 0.0000 C 0 0 -2.5951 -3.0039 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -3.8766 -9.4579 0.0000 O 0 0 -2.6078 5.9988 0.0000 C 0 0 3.8943 -3.7525 0.0000 C 0 0 5.1969 -1.5045 0.0000 C 0 0 -3.8933 -3.7570 0.0000 C 0 0 -1.3070 5.2502 0.0000 C 0 0 -2.6131 7.4988 0.0000 C 0 0 -3.9044 5.2443 0.0000 C 0 0 -5.2060 5.9898 0.0000 C 0 0 -3.9148 8.2443 0.0000 C 0 0 -5.2112 7.4898 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 5 1 0 5 3 2 0 6 2 1 0 7 1 1 0 8 23 1 0 9 5 1 0 10 6 1 0 11 14 2 0 12 25 1 0 13 17 2 0 14 18 1 0 15 7 1 0 16 7 1 0 17 12 1 0 18 12 2 0 19 9 1 0 20 10 1 0 21 11 1 0 22 26 1 0 23 16 1 0 24 15 1 0 25 19 1 0 26 20 1 0 27 22 1 0 28 22 2 0 29 28 1 0 30 27 2 0 31 29 2 0 4 6 2 0 24 8 1 0 13 11 1 0 30 31 1 0 M END > 107441 > J. Med. Chem. 45(25)-2002 5492-5505 > ERalpha > 5.6253 $$$$ SciTegic07090714482D 31 35 0 0 0 0 999 V2000 -3.9106 1.4992 0.0000 S 0 0 -2.6111 0.7486 0.0000 N 0 0 -5.2109 0.7498 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -5.2045 -0.7481 0.0000 C 0 0 -3.9101 2.6992 0.0000 O 0 0 -2.8712 2.0989 0.0000 O 0 0 1.2964 -1.4973 0.0000 C 0 0 -1.2919 -2.9980 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0099 -3.7437 0.0000 C 0 0 -2.5882 -3.7528 0.0000 C 0 0 -6.4981 -1.5022 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 -1.2813 -5.9982 0.0000 C 0 0 -6.5196 1.5077 0.0000 C 0 0 -2.5829 -5.2528 0.0000 C 0 0 0.0151 -5.2437 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 -1.2770 -7.1982 0.0000 O 0 0 -3.9048 -1.4911 0.0000 C 0 0 -7.8131 0.7536 0.0000 C 0 0 -7.7977 -0.7592 0.0000 C 0 0 -6.4919 -2.9992 0.0000 C 0 0 -3.8987 -2.9881 0.0000 C 0 0 -5.1922 -3.7422 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 8 1 0 5 2 1 0 6 4 1 0 7 5 1 0 8 2 1 0 9 3 1 0 10 1 2 0 11 1 2 0 12 6 2 0 13 7 1 0 14 4 2 0 15 13 1 0 16 13 2 0 17 9 1 0 18 14 1 0 19 18 2 0 20 22 2 0 21 3 2 0 22 16 1 0 23 15 2 0 24 18 1 0 25 20 1 0 26 9 2 0 27 21 1 0 28 27 2 0 29 17 2 0 30 26 1 0 31 30 2 0 7 6 1 0 17 28 1 0 29 31 1 0 19 12 1 0 23 20 1 0 M END > 174739 > Bioorg. Med. Chem. Lett. 14(11)-2004 2729-2733 > ERalpha > 7.5528 $$$$ SciTegic07090714482D 31 35 0 0 1 0 999 V2000 -1.2964 1.4973 0.0000 S 0 0 -1.2964 -1.4973 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 1 0 0 0 -2.6111 -0.7486 0.0000 C 0 0 2 0 0 0 0.0000 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -7.8080 -3.7504 0.0000 N 0 0 1.2964 1.4973 0.0000 C 0 0 -3.9086 -1.5029 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -6.5078 -3.0010 0.0000 C 0 0 -11.0454 -4.7448 0.0000 N 0 0 1.2964 -1.4973 0.0000 C 0 0 -5.2093 -3.7519 0.0000 C 0 0 -6.5067 -1.5010 0.0000 C 0 0 -3.9097 -3.0028 0.0000 C 0 0 -5.2071 -0.7519 0.0000 C 0 0 -5.2125 0.7617 0.0000 C 0 0 -3.8985 3.0029 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 -6.4965 3.0203 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 -5.1925 3.7616 0.0000 C 0 0 -6.5065 1.5203 0.0000 C 0 0 -7.7137 -5.2548 0.0000 C 0 0 -9.0598 -2.9109 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 -7.5317 3.6272 0.0000 O 0 0 -8.8157 -6.2725 0.0000 C 0 0 -10.2984 -6.0455 0.0000 C 0 0 -10.4942 -3.3497 0.0000 C 0 0 2 6 1 0 3 1 1 0 4 3 1 0 5 1 1 0 6 5 2 0 7 11 1 0 8 5 1 0 4 9 1 1 3 10 1 1 11 15 1 0 12 31 1 0 13 6 1 0 14 16 1 0 15 17 2 0 16 9 2 0 17 9 1 0 18 10 2 0 19 10 1 0 20 8 2 0 21 23 1 0 22 20 1 0 23 19 2 0 24 18 1 0 25 7 1 0 26 7 1 0 27 20 1 0 28 21 1 0 29 25 1 0 30 29 1 0 31 26 1 0 4 2 1 0 22 13 2 0 24 21 2 0 14 11 2 0 30 12 1 0 M END > 176982 > Bioorg. Med. Chem. Lett. 14(14)-2004 3747-3751 > ERalpha > 8.4437 $$$$ SciTegic07090714482D 32 35 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 2.5987 -1.5004 0.0000 N 0 0 5.1945 -3.0045 0.0000 N 0 0 -2.5972 -1.5031 0.0000 N 0 0 -0.0031 3.0008 0.0000 N 0 0 -2.6078 5.9988 0.0000 C 0 0 -1.3070 5.2502 0.0000 C 0 0 -3.8808 -8.2579 0.0000 C 0 0 -2.6109 7.4996 0.0000 C 0 0 -3.8912 -5.2578 0.0000 C 0 0 -5.1824 -7.5124 0.0000 C 0 0 -2.5843 -7.5034 0.0000 C 0 0 3.8991 -0.7525 0.0000 C 0 0 2.5965 -3.0004 0.0000 C 0 0 -5.1876 -6.0124 0.0000 C 0 0 -2.5895 -6.0034 0.0000 C 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.8766 -9.4579 0.0000 O 0 0 -1.3039 3.7494 0.0000 C 0 0 3.8943 -3.7525 0.0000 C 0 0 5.1969 -1.5045 0.0000 C 0 0 -3.8933 -3.7570 0.0000 C 0 0 -3.9100 8.2496 0.0000 C 0 0 -1.3119 8.2497 0.0000 C 0 0 -1.3119 9.7497 0.0000 C 0 0 -3.9100 9.7496 0.0000 C 0 0 -2.6110 10.4997 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 5 1 0 5 3 2 0 6 2 1 0 7 1 1 0 8 25 1 0 9 5 1 0 10 6 1 0 11 12 2 0 12 24 1 0 13 17 2 0 14 11 1 0 15 27 1 0 16 20 2 0 17 21 1 0 18 7 1 0 19 7 1 0 20 15 1 0 21 15 2 0 22 9 1 0 23 13 1 0 24 10 1 0 25 19 1 0 26 18 1 0 27 22 1 0 28 14 2 0 29 14 1 0 30 29 2 0 31 28 1 0 32 30 1 0 4 6 2 0 26 8 1 0 16 13 1 0 31 32 2 0 M END > 107442 > J. Med. Chem. 45(25)-2002 5492-5505 > ERalpha > 5.1630 $$$$ SciTegic07090714482D 32 35 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 2.5987 -1.5004 0.0000 N 0 0 5.1945 -3.0045 0.0000 N 0 0 -0.0031 3.0008 0.0000 N 0 0 3.8991 -0.7525 0.0000 C 0 0 2.5965 -3.0004 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 3.8943 -3.7525 0.0000 C 0 0 5.1969 -1.5045 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3070 5.2502 0.0000 C 0 0 -1.3071 8.2503 0.0000 C 0 0 -2.6061 7.5003 0.0000 C 0 0 -0.0080 7.5003 0.0000 C 0 0 -2.6061 6.0003 0.0000 C 0 0 -0.0080 6.0003 0.0000 C 0 0 -1.3071 9.4503 0.0000 O 0 0 -5.1894 -6.0109 0.0000 C 0 0 6.2328 -3.6062 0.0000 C 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.8912 -5.2578 0.0000 C 0 0 -5.1894 -7.5110 0.0000 C 0 0 -6.4885 -5.2610 0.0000 C 0 0 -3.8933 -3.7570 0.0000 C 0 0 -7.7875 -6.0110 0.0000 C 0 0 -6.4884 -8.2610 0.0000 C 0 0 -7.7875 -7.5110 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 6 2 0 5 2 2 0 6 3 1 0 7 1 1 0 8 13 1 0 9 5 1 0 10 7 1 0 11 7 1 0 12 6 1 0 13 11 1 0 14 10 1 0 15 9 1 0 16 15 1 0 17 19 2 0 18 20 2 0 19 21 1 0 20 16 1 0 21 16 2 0 22 17 1 0 23 26 1 0 24 8 1 0 25 12 1 0 26 29 1 0 27 23 1 0 28 23 2 0 29 25 1 0 30 28 1 0 31 27 2 0 32 30 2 0 5 4 1 0 14 8 1 0 17 18 1 0 31 32 1 0 M END > 107434 > J. Med. Chem. 45(25)-2002 5492-5505 > ERalpha > 5.2899 $$$$ SciTegic07090714482D 32 36 0 0 1 0 999 V2000 -1.2964 1.4973 0.0000 S 0 0 -1.2964 -1.4973 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 1 0 0 0 -2.6111 -0.7486 0.0000 C 0 0 2 0 0 0 0.0000 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -3.9086 -1.5029 0.0000 C 0 0 -9.1031 -7.5069 0.0000 N 0 0 -6.5065 1.5203 0.0000 N 0 0 1.2964 -1.4973 0.0000 C 0 0 -3.9097 -3.0028 0.0000 C 0 0 -5.2071 -0.7519 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 -6.5078 -3.0010 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 -6.5067 -1.5010 0.0000 C 0 0 -5.2093 -3.7519 0.0000 C 0 0 -5.2125 0.7617 0.0000 C 0 0 -7.8065 -3.7531 0.0000 O 0 0 -9.1042 -6.0061 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 -7.8054 -5.2540 0.0000 C 0 0 -10.4000 -8.2606 0.0000 C 0 0 -7.8020 -8.2535 0.0000 C 0 0 -3.8985 3.0029 0.0000 C 0 0 -6.4965 3.0203 0.0000 C 0 0 -5.1925 3.7616 0.0000 C 0 0 -10.3959 -9.7606 0.0000 C 0 0 -7.7978 -9.7535 0.0000 C 0 0 -9.0948 -10.5070 0.0000 C 0 0 2 6 1 0 3 1 1 0 4 3 1 0 5 1 1 0 6 5 1 0 7 5 2 0 3 8 1 1 4 9 1 1 10 22 1 0 11 20 1 0 12 6 2 0 13 9 1 0 14 9 2 0 15 7 1 0 16 18 2 0 17 15 2 0 18 14 1 0 19 13 2 0 20 8 2 0 21 16 1 0 22 24 1 0 23 15 1 0 24 21 1 0 25 10 1 0 26 10 1 0 27 8 1 0 28 29 1 0 29 27 2 0 30 25 1 0 31 26 1 0 32 31 1 0 4 2 1 0 17 12 1 0 28 11 2 0 16 19 1 0 30 32 1 0 M END > 174510 > Bioorg. Med. Chem. Lett. 14(10)-2004 2551-2554 > ERalpha > 6.2660 $$$$ SciTegic07090714482D 33 37 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 N 0 0 -3.9122 1.4966 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -1.2919 2.9980 0.0000 C 0 0 1.3423 10.4878 0.0000 N 0 0 -3.9141 2.6966 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 -5.2109 0.7445 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0099 3.7437 0.0000 C 0 0 -2.5882 3.7528 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 -1.2813 5.9982 0.0000 C 0 0 -2.5829 5.2528 0.0000 C 0 0 0.0151 5.2437 0.0000 C 0 0 -1.2729 7.4990 0.0000 O 0 0 0.0389 9.7438 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 0.0305 8.2430 0.0000 C 0 0 1.4905 11.9677 0.0000 C 0 0 2.6894 9.8574 0.0000 C 0 0 -6.5125 1.4901 0.0000 C 0 0 -5.2061 -0.7556 0.0000 C 0 0 3.7008 10.9650 0.0000 C 0 0 2.9599 12.2693 0.0000 C 0 0 -6.5027 -1.5098 0.0000 C 0 0 -7.8091 0.7359 0.0000 C 0 0 -7.8042 -0.7641 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 11 1 0 6 1 1 0 7 4 2 0 8 3 1 0 9 22 1 0 10 2 2 0 11 6 1 0 12 2 1 0 13 5 2 0 14 8 1 0 15 8 2 0 16 13 1 0 17 7 1 0 18 19 2 0 19 15 1 0 20 14 2 0 21 18 1 0 22 24 1 0 23 16 1 0 24 21 1 0 25 9 1 0 26 9 1 0 27 12 2 0 28 12 1 0 29 26 1 0 30 25 1 0 31 28 2 0 32 27 1 0 33 31 1 0 4 5 1 0 20 18 1 0 17 16 2 0 32 33 2 0 30 29 1 0 M END > 174727 > Bioorg. Med. Chem. Lett. 14(11)-2004 2729-2733 > ERalpha > 6.2503 $$$$ SciTegic07090714482D 33 37 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 0.0389 9.7438 0.0000 C 0 0 1.3423 10.4878 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 0.0305 8.2430 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -1.2919 2.9980 0.0000 C 0 0 -1.2729 7.4990 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 -0.9972 10.3493 0.0000 O 0 0 3.9509 11.9697 0.0000 O 0 0 0.0099 3.7437 0.0000 C 0 0 -2.5882 3.7528 0.0000 C 0 0 -1.2813 5.9982 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 -2.5829 5.2528 0.0000 C 0 0 0.0151 5.2437 0.0000 C 0 0 1.3529 11.9878 0.0000 C 0 0 2.6362 9.7288 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2.6571 12.7288 0.0000 C 0 0 3.9404 10.4698 0.0000 C 0 0 -5.2125 0.7617 0.0000 C 0 0 -3.8985 3.0029 0.0000 C 0 0 -5.1925 3.7616 0.0000 C 0 0 -6.5065 1.5203 0.0000 C 0 0 -6.4965 3.0203 0.0000 C 0 0 2 1 1 0 3 2 1 0 4 7 1 0 5 4 1 0 6 13 1 0 7 11 2 0 8 1 1 0 9 3 2 0 10 2 1 0 11 19 1 0 12 1 1 0 13 8 1 0 14 6 2 0 15 4 2 0 16 28 1 0 17 10 1 0 18 10 2 0 19 22 2 0 20 14 1 0 21 9 1 0 22 18 1 0 23 17 2 0 24 5 1 0 25 5 1 0 26 20 1 0 27 24 1 0 28 25 1 0 29 12 2 0 30 12 1 0 31 30 2 0 32 29 1 0 33 31 1 0 3 6 1 0 32 33 2 0 19 23 1 0 21 20 2 0 27 16 1 0 M END > 174724 > Bioorg. Med. Chem. Lett. 14(11)-2004 2729-2733 > ERalpha > 8.2291 $$$$