ZINC00157165 3D Structure written by MMmdl. 18 18 0 0 1 0 999 V2000 -1.1385 1.8928 -0.1454 C 0 0 0 0 0 0 0.2115 1.4995 -0.2327 C 0 0 0 0 0 0 0.5605 0.1317 -0.1424 C 0 0 0 0 0 0 -0.4570 -0.8339 0.0084 C 0 0 0 0 0 0 -1.8060 -0.4403 0.0947 C 0 0 0 0 0 0 -2.1463 0.9243 0.0228 C 0 0 0 0 0 0 -2.7639 -1.3635 0.2442 N 0 0 0 0 0 0 1.9881 -0.3113 -0.2442 C 0 0 0 0 0 0 2.3066 -1.3830 -0.7446 O 0 0 0 0 0 0 2.8886 0.4923 0.3061 N 0 0 0 0 0 0 -1.4044 2.9374 -0.2133 H 0 0 0 0 0 0 0.9710 2.2527 -0.3830 H 0 0 0 0 0 0 -0.1864 -1.8794 0.0599 H 0 0 0 0 0 0 -3.1776 1.2387 0.0895 H 0 0 0 0 0 0 -3.7340 -1.1159 0.1170 H 0 0 0 0 0 0 -2.5432 -2.3405 0.1151 H 0 0 0 0 0 0 2.5885 1.3299 0.7742 H 0 0 0 0 0 0 3.8525 0.2037 0.2830 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 11 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 15 1 0 0 0 7 16 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 17 1 0 0 0 10 18 1 0 0 0 M END > ZINC00157165 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -32.9523 > 0.000113891 > 1 $$$$ ZINC00006468 3D Structure written by MMmdl. 21 22 0 0 1 0 999 V2000 2.9630 -1.9248 0.0736 C 0 0 0 0 0 0 1.7650 -1.0002 0.0462 C 0 0 0 0 0 0 2.1234 0.3460 -0.0456 N 0 0 0 0 0 0 1.2211 1.3371 -0.0843 C 0 0 0 0 0 0 1.5486 2.5189 -0.1652 O 0 0 0 0 0 0 -0.2142 0.9024 -0.0222 C 0 0 0 0 0 0 -1.2709 1.8373 -0.0537 C 0 0 0 0 0 0 -2.6058 1.3902 0.0068 C 0 0 0 0 0 0 -2.8830 0.0121 0.0985 C 0 0 0 0 0 0 -1.8267 -0.9172 0.1297 C 0 0 0 0 0 0 -0.4868 -0.4860 0.0701 C 0 0 0 0 0 0 0.5469 -1.4439 0.1036 N 0 0 0 0 0 0 -2.0840 -2.2501 0.2181 O 0 0 0 0 0 0 2.9612 -2.5088 0.9944 H 0 0 0 0 0 0 3.9059 -1.3801 0.0168 H 0 0 0 0 0 0 2.9178 -2.6173 -0.7674 H 0 0 0 0 0 0 3.0918 0.6141 -0.0859 H 0 0 0 0 0 0 -1.0565 2.8948 -0.1241 H 0 0 0 0 0 0 -3.4174 2.1028 -0.0171 H 0 0 0 0 0 0 -3.9052 -0.3339 0.1450 H 0 0 0 0 0 0 -1.2537 -2.7058 0.2257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 21 1 0 0 0 M END > ZINC00006468 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -34.6371 > 0.000131057 > 1 $$$$ ZINC03628257 3D Structure written by MMmdl. 24 26 0 0 1 0 999 V2000 -1.5548 -2.3963 0.1872 C 0 0 0 0 0 0 -2.4351 -1.3025 0.1357 C 0 0 0 0 0 0 -1.8821 -0.0370 0.0213 C 0 0 0 0 0 0 -2.6228 1.1625 -0.0533 C 0 0 0 0 0 0 -1.6421 2.1373 -0.1588 C 0 0 0 0 0 0 -0.3853 1.5198 -0.1284 N 0 0 0 0 0 0 -0.5323 0.1877 -0.0357 C 0 0 0 0 0 0 0.3984 -0.8889 0.0150 C 0 0 0 0 0 0 -0.1645 -2.1856 0.1204 C 0 0 0 0 0 0 1.8933 -0.7591 -0.1012 C 0 0 0 0 0 0 2.5644 -1.6915 -0.5328 O 0 0 0 0 0 0 2.5072 0.3377 0.3487 N 0 0 0 0 0 0 1.9042 1.5673 0.8276 C 0 0 0 0 0 0 0.9265 2.1341 -0.2088 C 0 0 0 0 0 0 -1.9430 -3.4023 0.2681 H 0 0 0 0 0 0 -3.5029 -1.4563 0.1791 H 0 0 0 0 0 0 -3.7010 1.2226 -0.0328 H 0 0 0 0 0 0 -1.7422 3.2102 -0.2461 H 0 0 0 0 0 0 0.4946 -3.0437 0.1441 H 0 0 0 0 0 0 3.5130 0.3060 0.2866 H 0 0 0 0 0 0 1.4204 1.4078 1.7931 H 0 0 0 0 0 0 2.7096 2.2826 0.9965 H 0 0 0 0 0 0 0.8011 3.2028 -0.0307 H 0 0 0 0 0 0 1.3082 2.0337 -1.2264 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 M END > ZINC03628257 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 19.0979 > 0.000149895 > 1 $$$$ ZINC03832181 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -4.0002 0.3941 -0.0683 C 0 0 0 0 0 0 -2.5076 0.5172 -0.0833 C 0 0 0 0 0 0 -1.7578 1.6793 -0.2046 C 0 0 0 0 0 0 -0.3954 1.3617 -0.1619 N 0 0 0 0 0 0 -0.2424 0.0341 -0.0460 C 0 0 0 0 0 0 -1.5096 -0.4825 0.0135 C 0 0 0 0 0 0 -1.7634 -1.8388 0.1508 C 0 0 0 0 0 0 -0.6618 -2.7079 0.2234 C 0 0 0 0 0 0 0.6464 -2.1934 0.1543 C 0 0 0 0 0 0 0.9055 -0.8060 0.0258 C 0 0 0 0 0 0 2.3342 -0.3473 -0.0906 C 0 0 0 0 0 0 3.1990 -1.1133 -0.5046 O 0 0 0 0 0 0 2.6850 0.8664 0.3407 N 0 0 0 0 0 0 1.8199 1.9380 0.7964 C 0 0 0 0 0 0 0.7456 2.2533 -0.2513 C 0 0 0 0 0 0 -4.3472 -0.0566 0.8618 H 0 0 0 0 0 0 -4.4844 1.3660 -0.1647 H 0 0 0 0 0 0 -4.3501 -0.2314 -0.8899 H 0 0 0 0 0 0 -2.0895 2.7026 -0.3109 H 0 0 0 0 0 0 -2.7702 -2.2256 0.1959 H 0 0 0 0 0 0 -0.8167 -3.7734 0.3224 H 0 0 0 0 0 0 1.4803 -2.8820 0.1946 H 0 0 0 0 0 0 3.6728 1.0593 0.2808 H 0 0 0 0 0 0 2.4439 2.8183 0.9532 H 0 0 0 0 0 0 1.3789 1.6912 1.7641 H 0 0 0 0 0 0 1.1457 2.2237 -1.2664 H 0 0 0 0 0 0 0.3828 3.2695 -0.0925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 M END > ZINC03832181 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 19.4128 > 0.000139973 > 1 $$$$ ZINC03832182 3D Structure written by MMmdl. 24 26 0 0 1 0 999 V2000 -1.2398 -2.7999 -0.2443 C 0 0 0 0 0 0 -0.0668 -2.0269 -0.2630 C 0 0 0 0 0 0 -0.2037 -0.6527 -0.1461 C 0 0 0 0 0 0 0.8518 0.2806 -0.1343 C 0 0 0 0 0 0 0.2375 1.5123 0.0008 C 0 0 0 0 0 0 -1.1474 1.2961 0.0498 N 0 0 0 0 0 0 -1.4144 -0.0229 -0.0222 C 0 0 0 0 0 0 -2.6293 -0.7665 -0.0004 C 0 0 0 0 0 0 -2.4936 -2.1738 -0.1080 C 0 0 0 0 0 0 -4.0059 -0.1890 0.1926 C 0 0 0 0 0 0 -4.9004 -0.8715 0.6818 O 0 0 0 0 0 0 -4.2845 1.0392 -0.2497 N 0 0 0 0 0 0 -3.3676 2.0267 -0.7865 C 0 0 0 0 0 0 -2.2081 2.2770 0.1853 C 0 0 0 0 0 0 2.9520 -0.1041 -0.2852 I 0 0 0 0 0 0 -1.1816 -3.8768 -0.3242 H 0 0 0 0 0 0 0.9018 -2.4952 -0.3595 H 0 0 0 0 0 0 0.6704 2.5007 0.0577 H 0 0 0 0 0 0 -3.3826 -2.7906 -0.0783 H 0 0 0 0 0 0 -5.2481 1.3133 -0.1342 H 0 0 0 0 0 0 -3.0101 1.7242 -1.7726 H 0 0 0 0 0 0 -3.9287 2.9509 -0.9282 H 0 0 0 0 0 0 -2.5452 2.3011 1.2233 H 0 0 0 0 0 0 -1.7785 3.2581 -0.0214 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 M END > ZINC03832182 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 23.0092 > 8.11513e-05 > 1 $$$$ ZINC03832178 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 0.5238 -2.6527 -0.2028 C 0 0 0 0 0 0 1.5772 -1.7258 -0.1624 C 0 0 0 0 0 0 1.2582 -0.3779 -0.0391 C 0 0 0 0 0 0 2.1730 0.7079 0.0306 C 0 0 0 0 0 0 1.3614 1.8249 0.1482 C 0 0 0 0 0 0 0.0260 1.4084 0.1306 N 0 0 0 0 0 0 -0.0390 0.0677 0.0352 C 0 0 0 0 0 0 -1.1391 -0.8377 -0.0033 C 0 0 0 0 0 0 -0.8075 -2.2098 -0.1169 C 0 0 0 0 0 0 -2.5908 -0.4630 0.1330 C 0 0 0 0 0 0 -3.3992 -1.2686 0.5838 O 0 0 0 0 0 0 -3.0240 0.7145 -0.3220 N 0 0 0 0 0 0 -2.2331 1.8286 -0.8067 C 0 0 0 0 0 0 -1.1702 2.2243 0.2247 C 0 0 0 0 0 0 3.6278 0.6732 -0.0065 C 0 0 0 0 0 0 4.3410 -0.3210 -0.1216 O 0 0 0 0 0 0 0.7359 -3.7096 -0.2898 H 0 0 0 0 0 0 2.5970 -2.0772 -0.2216 H 0 0 0 0 0 0 1.6277 2.8691 0.2348 H 0 0 0 0 0 0 -1.6023 -2.9442 -0.1322 H 0 0 0 0 0 0 -4.0211 0.8466 -0.2502 H 0 0 0 0 0 0 -1.7886 1.5930 -1.7755 H 0 0 0 0 0 0 -2.9122 2.6660 -0.9695 H 0 0 0 0 0 0 -1.5560 2.1805 1.2449 H 0 0 0 0 0 0 -0.8777 3.2605 0.0510 H 0 0 0 0 0 0 4.0743 1.6639 0.0802 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 M END > ZINC03832178 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 22.0699 > 0.000150123 > 1 $$$$ ZINC03832180 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -0.2077 -2.8482 -0.1750 C 0 0 0 0 0 0 1.0361 -2.1965 -0.1398 C 0 0 0 0 0 0 1.0411 -0.8127 -0.0321 C 0 0 0 0 0 0 2.2087 -0.0115 0.0257 C 0 0 0 0 0 0 1.6810 1.2701 0.1297 C 0 0 0 0 0 0 0.2837 1.2084 0.1152 N 0 0 0 0 0 0 -0.1093 -0.0706 0.0331 C 0 0 0 0 0 0 -1.3932 -0.6864 -0.0013 C 0 0 0 0 0 0 -1.3969 -2.0999 -0.0995 C 0 0 0 0 0 0 -2.7109 0.0300 0.1247 C 0 0 0 0 0 0 -3.6936 -0.5552 0.5700 O 0 0 0 0 0 0 -2.8420 1.2775 -0.3321 N 0 0 0 0 0 0 -1.8035 2.1627 -0.8249 C 0 0 0 0 0 0 -0.6712 2.2965 0.2000 C 0 0 0 0 0 0 3.6537 -0.4188 -0.0082 C 0 0 0 0 0 0 4.4325 0.7621 0.0119 O 0 0 0 0 0 0 -0.2550 -3.9258 -0.2502 H 0 0 0 0 0 0 1.9488 -2.7697 -0.1905 H 0 0 0 0 0 0 2.2095 2.2103 0.2047 H 0 0 0 0 0 0 -2.3442 -2.6230 -0.1109 H 0 0 0 0 0 0 -3.7760 1.6504 -0.2620 H 0 0 0 0 0 0 -1.4322 1.8196 -1.7924 H 0 0 0 0 0 0 -2.2579 3.1394 -0.9934 H 0 0 0 0 0 0 -1.0507 2.3626 1.2211 H 0 0 0 0 0 0 -0.1295 3.2242 0.0116 H 0 0 0 0 0 0 3.9041 -1.0404 0.8525 H 0 0 0 0 0 0 3.8774 -0.9915 -0.9091 H 0 0 0 0 0 0 5.3459 0.5196 -0.0057 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC03832180 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 14.6322 > 0.000135668 > 1 $$$$ ZINC03832191 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -4.2987 1.2680 -0.0622 C 0 0 0 0 0 0 -3.4065 0.0388 0.0600 C 0 0 0 0 0 0 -3.9433 -1.0570 0.2004 O 0 0 0 0 0 0 -1.9700 0.2990 -0.0026 C 0 0 0 0 0 0 -1.3245 1.5192 -0.1449 C 0 0 0 0 0 0 0.0564 1.3001 -0.1433 N 0 0 0 0 0 0 0.3147 -0.0153 -0.0344 C 0 0 0 0 0 0 -0.9040 -0.6419 0.0651 C 0 0 0 0 0 0 -1.0202 -2.0207 0.2086 C 0 0 0 0 0 0 0.1568 -2.7847 0.2431 C 0 0 0 0 0 0 1.4082 -2.1550 0.1317 C 0 0 0 0 0 0 1.5351 -0.7512 -0.0023 C 0 0 0 0 0 0 2.9153 -0.1722 -0.1649 C 0 0 0 0 0 0 3.8256 -0.8577 -0.6200 O 0 0 0 0 0 0 3.1800 1.0608 0.2719 N 0 0 0 0 0 0 2.2425 2.0549 0.7560 C 0 0 0 0 0 0 1.1206 2.2789 -0.2643 C 0 0 0 0 0 0 -4.0969 1.9652 0.7502 H 0 0 0 0 0 0 -4.1257 1.7686 -1.0142 H 0 0 0 0 0 0 -5.3477 0.9761 -0.0127 H 0 0 0 0 0 0 -1.7351 2.5145 -0.2389 H 0 0 0 0 0 0 -1.9760 -2.5176 0.2878 H 0 0 0 0 0 0 0.1011 -3.8598 0.3453 H 0 0 0 0 0 0 2.3013 -2.7661 0.1431 H 0 0 0 0 0 0 4.1465 1.3346 0.1839 H 0 0 0 0 0 0 2.7952 2.9838 0.8997 H 0 0 0 0 0 0 1.8492 1.7700 1.7336 H 0 0 0 0 0 0 1.4955 2.2776 -1.2895 H 0 0 0 0 0 0 0.6835 3.2643 -0.0982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03832191 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 20.0821 > 0.000112362 > 1 $$$$ ZINC03832188 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.9672 0.4794 1.2043 C 0 0 0 0 0 0 3.4183 0.1614 -0.1899 C 0 0 2 0 0 0 1.9486 -0.1538 -0.1635 C 0 0 0 0 0 0 1.3485 -1.4055 -0.2243 C 0 0 0 0 0 0 -0.0415 -1.2688 -0.1528 N 0 0 0 0 0 0 -0.3613 0.0308 -0.0757 C 0 0 0 0 0 0 0.8285 0.7113 -0.0707 C 0 0 0 0 0 0 0.9001 2.0952 0.0154 C 0 0 0 0 0 0 -0.3049 2.8125 0.0933 C 0 0 0 0 0 0 -1.5336 2.1274 0.0801 C 0 0 0 0 0 0 -1.6084 0.7146 0.0037 C 0 0 0 0 0 0 -2.9666 0.0683 -0.0552 C 0 0 0 0 0 0 -3.9351 0.6999 -0.4669 O 0 0 0 0 0 0 -3.1441 -1.1643 0.4257 N 0 0 0 0 0 0 -2.1346 -2.0986 0.8867 C 0 0 0 0 0 0 -1.0557 -2.3050 -0.1825 C 0 0 0 0 0 0 4.0790 -0.9877 -0.6825 O 0 0 0 0 0 0 3.4673 1.3492 1.6314 H 0 0 0 0 0 0 3.8132 -0.3557 1.8890 H 0 0 0 0 0 0 5.0350 0.6964 1.1743 H 0 0 0 0 0 0 3.6120 0.9944 -0.8677 H 0 0 0 0 0 0 1.8267 -2.3711 -0.3105 H 0 0 0 0 0 0 1.8430 2.6199 0.0180 H 0 0 0 0 0 0 -0.2924 3.8921 0.1532 H 0 0 0 0 0 0 -2.4508 2.7003 0.1233 H 0 0 0 0 0 0 -4.0989 -1.4869 0.4004 H 0 0 0 0 0 0 -1.7050 -1.7651 1.8332 H 0 0 0 0 0 0 -2.6331 -3.0473 1.0872 H 0 0 0 0 0 0 -0.5566 -3.2583 -0.0044 H 0 0 0 0 0 0 -1.4811 -2.3626 -1.1860 H 0 0 0 0 0 0 4.9938 -0.7835 -0.8055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 2 21 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC03832188 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_17_3_1_21 > 10.3886 > 0.000152512 > 1 $$$$ ZINC03832185 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 0.1416 2.6734 0.1983 C 0 0 0 0 0 0 1.1868 1.7374 0.1484 C 0 0 0 0 0 0 0.8561 0.3928 0.0238 C 0 0 0 0 0 0 1.7604 -0.7012 -0.0545 C 0 0 0 0 0 0 0.9395 -1.8110 -0.1696 C 0 0 0 0 0 0 -0.3925 -1.3834 -0.1424 N 0 0 0 0 0 0 -0.4452 -0.0423 -0.0431 C 0 0 0 0 0 0 -1.5376 0.8723 0.0053 C 0 0 0 0 0 0 -1.1938 2.2414 0.1202 C 0 0 0 0 0 0 -2.9933 0.5101 -0.1221 C 0 0 0 0 0 0 -3.7979 1.3238 -0.5649 O 0 0 0 0 0 0 -3.4332 -0.6652 0.3324 N 0 0 0 0 0 0 -2.6488 -1.7875 0.8086 C 0 0 0 0 0 0 -1.5960 -2.1892 -0.2308 C 0 0 0 0 0 0 3.2378 -0.7436 -0.0311 C 0 0 0 0 0 0 4.0045 0.2580 0.0817 N 0 0 0 0 0 0 5.3534 -0.2101 0.0618 O 0 0 0 0 0 0 0.3628 3.7282 0.2866 H 0 0 0 0 0 0 2.2104 2.0766 0.2013 H 0 0 0 0 0 0 1.1993 -2.8562 -0.2601 H 0 0 0 0 0 0 -1.9826 2.9822 0.1429 H 0 0 0 0 0 0 -4.4319 -0.7887 0.2669 H 0 0 0 0 0 0 -2.1962 -1.5589 1.7754 H 0 0 0 0 0 0 -3.3340 -2.6196 0.9732 H 0 0 0 0 0 0 -1.3110 -3.2283 -0.0617 H 0 0 0 0 0 0 -1.9882 -2.1396 -1.2483 H 0 0 0 0 0 0 3.6651 -1.7474 -0.1209 H 0 0 0 0 0 0 5.8464 0.5949 0.1418 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 28 1 0 0 0 M END > ZINC03832185 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 30.6767 > 9.88976e-05 > 1 $$$$ ZINC03832187 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 5.8164 0.6376 0.1073 C 0 0 0 0 0 0 4.9484 -0.4775 0.0010 O 0 0 0 0 0 0 3.6330 -0.0001 0.0255 N 0 0 0 0 0 0 2.8110 -0.9570 -0.0736 C 0 0 0 0 0 0 1.3378 -0.8332 -0.0821 C 0 0 0 0 0 0 0.4546 -1.8955 -0.1840 C 0 0 0 0 0 0 -0.8506 -1.3929 -0.1452 N 0 0 0 0 0 0 -0.8265 -0.0505 -0.0516 C 0 0 0 0 0 0 0.4980 0.3106 0.0004 C 0 0 0 0 0 0 0.9057 1.6350 0.1159 C 0 0 0 0 0 0 -0.0847 2.6284 0.1724 C 0 0 0 0 0 0 -1.4430 2.2723 0.1099 C 0 0 0 0 0 0 -1.8648 0.9245 0.0044 C 0 0 0 0 0 0 -3.3399 0.6447 -0.1065 C 0 0 0 0 0 0 -4.1017 1.5011 -0.5445 O 0 0 0 0 0 0 -3.8408 -0.5020 0.3576 N 0 0 0 0 0 0 -3.1162 -1.6652 0.8306 C 0 0 0 0 0 0 -2.0987 -2.1296 -0.2177 C 0 0 0 0 0 0 5.6569 1.1782 1.0419 H 0 0 0 0 0 0 6.8520 0.2981 0.0911 H 0 0 0 0 0 0 5.6788 1.3295 -0.7253 H 0 0 0 0 0 0 3.1859 -1.9812 -0.1618 H 0 0 0 0 0 0 0.6534 -2.9543 -0.2725 H 0 0 0 0 0 0 1.9465 1.9186 0.1572 H 0 0 0 0 0 0 0.1963 3.6696 0.2540 H 0 0 0 0 0 0 -2.1885 3.0566 0.1375 H 0 0 0 0 0 0 -4.8455 -0.5691 0.3030 H 0 0 0 0 0 0 -2.6415 -1.4590 1.7919 H 0 0 0 0 0 0 -3.8457 -2.4565 1.0056 H 0 0 0 0 0 0 -1.8712 -3.1826 -0.0469 H 0 0 0 0 0 0 -2.4981 -2.0619 -1.2313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03832187 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 27.0289 > 8.87678e-05 > 1 $$$$ ZINC03832184 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -5.2410 0.6896 -0.0444 C 0 0 0 0 0 0 -3.8324 0.8460 -0.0663 O 0 0 0 0 0 0 -3.0459 -0.2423 0.0220 C 0 0 0 0 0 0 -3.5036 -1.3803 0.1251 O 0 0 0 0 0 0 -1.6284 0.1036 -0.0185 C 0 0 0 0 0 0 -1.0666 1.3668 -0.1297 C 0 0 0 0 0 0 0.3260 1.2427 -0.1186 N 0 0 0 0 0 0 0.6716 -0.0543 -0.0333 C 0 0 0 0 0 0 -0.5024 -0.7647 0.0407 C 0 0 0 0 0 0 -0.5256 -2.1511 0.1551 C 0 0 0 0 0 0 0.7006 -2.8337 0.1866 C 0 0 0 0 0 0 1.9069 -2.1179 0.1013 C 0 0 0 0 0 0 1.9390 -0.7061 -0.0029 C 0 0 0 0 0 0 3.2779 -0.0312 -0.1388 C 0 0 0 0 0 0 4.2374 -0.6440 -0.5968 O 0 0 0 0 0 0 3.4538 1.2078 0.3252 N 0 0 0 0 0 0 2.4462 2.1261 0.8183 C 0 0 0 0 0 0 1.3214 2.2941 -0.2092 C 0 0 0 0 0 0 -5.5759 0.0713 -0.8784 H 0 0 0 0 0 0 -5.5655 0.2232 0.8867 H 0 0 0 0 0 0 -5.7249 1.6626 -0.1253 H 0 0 0 0 0 0 -1.5551 2.3278 -0.2075 H 0 0 0 0 0 0 -1.4453 -2.7137 0.2142 H 0 0 0 0 0 0 0.7180 -3.9119 0.2664 H 0 0 0 0 0 0 2.8397 -2.6666 0.1099 H 0 0 0 0 0 0 4.3999 1.5488 0.2525 H 0 0 0 0 0 0 2.9326 3.0874 0.9861 H 0 0 0 0 0 0 2.0636 1.7955 1.7858 H 0 0 0 0 0 0 1.7044 2.3395 -1.2303 H 0 0 0 0 0 0 0.8155 3.2433 -0.0281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03832184 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 13.6442 > 8.08678e-05 > 1 $$$$ ZINC03832192 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.6224 1.2553 -1.1982 C 0 0 0 0 0 0 3.1987 0.1243 -0.2867 C 0 0 0 0 0 0 4.1113 -0.5113 0.3336 N 0 0 0 0 0 0 3.5493 -1.5369 1.1571 O 0 0 0 0 0 0 1.7408 -0.1646 -0.2512 C 0 0 0 0 0 0 1.1455 -1.4031 -0.4294 C 0 0 0 0 0 0 -0.2424 -1.2486 -0.3362 N 0 0 0 0 0 0 -0.5470 0.0446 -0.1246 C 0 0 0 0 0 0 0.6475 0.7175 -0.0535 C 0 0 0 0 0 0 0.7258 2.0834 0.1924 C 0 0 0 0 0 0 -0.4754 2.7936 0.3477 C 0 0 0 0 0 0 -1.7071 2.1211 0.2564 C 0 0 0 0 0 0 -1.7896 0.7254 0.0291 C 0 0 0 0 0 0 -3.1529 0.0995 -0.0952 C 0 0 0 0 0 0 -4.1138 0.7747 -0.4511 O 0 0 0 0 0 0 -3.3419 -1.1703 0.2697 N 0 0 0 0 0 0 -2.3387 -2.1506 0.6382 C 0 0 0 0 0 0 -1.2696 -2.2661 -0.4543 C 0 0 0 0 0 0 3.8955 2.1301 -0.6088 H 0 0 0 0 0 0 4.4871 0.9574 -1.7915 H 0 0 0 0 0 0 2.8213 1.5297 -1.8848 H 0 0 0 0 0 0 4.3049 -1.8379 1.6417 H 0 0 0 0 0 0 1.6143 -2.3617 -0.5991 H 0 0 0 0 0 0 1.6686 2.6024 0.2689 H 0 0 0 0 0 0 -0.4571 3.8591 0.5323 H 0 0 0 0 0 0 -2.6211 2.6909 0.3633 H 0 0 0 0 0 0 -4.2994 -1.4816 0.2159 H 0 0 0 0 0 0 -1.9000 -1.9081 1.6081 H 0 0 0 0 0 0 -2.8443 -3.1095 0.7552 H 0 0 0 0 0 0 -0.7811 -3.2377 -0.3698 H 0 0 0 0 0 0 -1.7030 -2.2253 -1.4553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 4 22 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03832192 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 25.4835 > 0.000137437 > 1 $$$$ ZINC00008558 3D Structure written by MMmdl. 24 26 0 0 1 0 999 V2000 0.9338 2.8529 -0.0194 C 0 0 0 0 0 0 1.9180 1.8536 -0.0317 C 0 0 0 0 0 0 1.5736 0.4828 -0.0255 C 0 0 0 0 0 0 2.5261 -0.5670 -0.0350 C 0 0 0 0 0 0 2.1089 -1.9072 -0.0372 C 0 0 0 0 0 0 0.7408 -2.2166 -0.0241 C 0 0 0 0 0 0 -0.2459 -1.2077 -0.0090 C 0 0 0 0 0 0 0.1890 0.1434 -0.0107 C 0 0 0 0 0 0 -0.8243 1.1389 0.0023 C 0 0 0 0 0 0 -0.4216 2.4921 -0.0015 C 0 0 0 0 0 0 -2.2835 0.7639 0.0184 C 0 0 0 0 0 0 -3.1646 1.6205 0.0314 O 0 0 0 0 0 0 -2.5848 -0.5399 0.0184 N 0 0 0 0 0 0 -1.7121 -1.5542 0.0063 C 0 0 0 0 0 0 -2.0934 -2.7224 0.0084 O 0 0 0 0 0 0 3.8441 -0.3101 -0.0400 N 0 0 0 0 0 0 1.2180 3.8955 -0.0254 H 0 0 0 0 0 0 2.9545 2.1523 -0.0509 H 0 0 0 0 0 0 2.8308 -2.7108 -0.0496 H 0 0 0 0 0 0 0.4393 -3.2548 -0.0257 H 0 0 0 0 0 0 -1.1725 3.2704 0.0073 H 0 0 0 0 0 0 -3.5590 -0.7799 0.0286 H 0 0 0 0 0 0 4.1762 0.6242 0.1442 H 0 0 0 0 0 0 4.5108 -1.0512 0.1176 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 M END > ZINC00008558 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -12.7782 > 8.09e-05 > 1 $$$$ ZINC00026019 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.8088 -2.0369 0.1930 C 0 0 0 0 0 0 -4.0559 -0.6487 0.1928 C 0 0 0 0 0 0 -2.9918 0.2870 0.1557 C 0 0 0 0 0 0 -1.6466 -0.1770 0.1300 C 0 0 0 0 0 0 -1.4297 -1.5872 0.1311 C 0 0 0 0 0 0 -2.4860 -2.5133 0.1616 C 0 0 0 0 0 0 -0.0546 -1.7207 0.0971 N 0 0 0 0 0 0 0.4807 -0.4869 0.0663 C 0 0 0 0 0 0 -0.4281 0.4880 0.0717 N 0 0 0 0 0 0 1.9215 -0.2286 0.0319 C 0 0 0 0 0 0 2.8346 -1.2541 -0.3049 C 0 0 0 0 0 0 4.2199 -0.9971 -0.3240 C 0 0 0 0 0 0 4.7051 0.2846 -0.0059 C 0 0 0 0 0 0 3.8043 1.3132 0.3310 C 0 0 0 0 0 0 2.4194 1.0551 0.3493 C 0 0 0 0 0 0 6.0472 0.5189 -0.0279 O 0 0 0 0 0 0 -3.3088 1.7508 0.1889 C 0 0 0 0 0 0 -2.7482 2.5419 0.9363 O 0 0 0 0 0 0 -4.2642 2.1482 -0.6445 N 0 0 0 0 0 0 -4.6359 -2.7337 0.2292 H 0 0 0 0 0 0 -5.0768 -0.2970 0.2472 H 0 0 0 0 0 0 -2.2897 -3.5747 0.1661 H 0 0 0 0 0 0 0.4897 -2.5646 0.1184 H 0 0 0 0 0 0 2.4841 -2.2411 -0.5619 H 0 0 0 0 0 0 4.9133 -1.7833 -0.5856 H 0 0 0 0 0 0 4.1583 2.3032 0.5776 H 0 0 0 0 0 0 1.7309 1.8471 0.6099 H 0 0 0 0 0 0 6.2793 1.4078 0.1923 H 0 0 0 0 0 0 -4.6810 1.4886 -1.2784 H 0 0 0 0 0 0 -4.4945 3.1280 -0.6558 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00026019 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -20.8827 > 0.00011529 > 1 $$$$ ZINC03832199 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -5.1598 0.5011 -0.1086 C 0 0 0 0 0 0 -4.2622 1.0833 -1.0238 C 0 0 0 0 0 0 -2.9088 0.6927 -1.0272 C 0 0 0 0 0 0 -2.4390 -0.2767 -0.1146 C 0 0 0 0 0 0 -3.3480 -0.8616 0.7916 C 0 0 0 0 0 0 -4.7023 -0.4735 0.7986 C 0 0 0 0 0 0 -1.0419 -0.6924 -0.1160 C 0 0 0 0 0 0 -0.5232 -1.9730 -0.2234 C 0 0 0 0 0 0 0.8701 -1.7644 -0.1830 C 0 0 0 0 0 0 1.8197 -2.7700 -0.2732 C 0 0 0 0 0 0 3.1724 -2.3952 -0.2292 C 0 0 0 0 0 0 3.5224 -1.0384 -0.1003 C 0 0 0 0 0 0 2.5488 -0.0138 0.0049 C 0 0 0 0 0 0 1.1892 -0.4392 -0.0453 C 0 0 0 0 0 0 0.0190 0.2205 0.0272 N 0 0 0 0 0 0 -0.0187 1.6635 0.2197 C 0 0 0 0 0 0 0.9587 2.1472 1.2970 C 0 0 0 0 0 0 2.2879 2.3159 0.7437 N 0 0 0 0 0 0 3.0166 1.4139 0.0844 C 0 0 0 0 0 0 4.1052 1.7373 -0.3804 O 0 0 0 0 0 0 -6.1989 0.7980 -0.1058 H 0 0 0 0 0 0 -4.6120 1.8258 -1.7263 H 0 0 0 0 0 0 -2.2260 1.1351 -1.7381 H 0 0 0 0 0 0 -3.0021 -1.6107 1.4893 H 0 0 0 0 0 0 -5.3898 -0.9254 1.4989 H 0 0 0 0 0 0 -1.0021 -2.9339 -0.3353 H 0 0 0 0 0 0 1.5430 -3.8083 -0.3808 H 0 0 0 0 0 0 3.9470 -3.1460 -0.3054 H 0 0 0 0 0 0 4.5708 -0.7697 -0.0880 H 0 0 0 0 0 0 0.1485 2.1585 -0.7382 H 0 0 0 0 0 0 -1.0247 1.9372 0.5373 H 0 0 0 0 0 0 0.6344 3.1184 1.6717 H 0 0 0 0 0 0 0.9793 1.4729 2.1553 H 0 0 0 0 0 0 2.7063 3.2313 0.8029 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 M END > ZINC03832199 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 19.6484 > 0.000144981 > 1 $$$$ ZINC03832209 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -1.3481 3.0628 -0.4278 C 0 0 0 0 0 0 -0.5347 1.8167 -0.2412 C 0 0 0 0 0 0 0.8692 1.6493 -0.2001 C 0 0 0 0 0 0 1.7863 2.6811 -0.3354 C 0 0 0 0 0 0 3.1512 2.3595 -0.2613 C 0 0 0 0 0 0 3.5488 1.0261 -0.0533 C 0 0 0 0 0 0 2.6126 -0.0301 0.0743 C 0 0 0 0 0 0 1.2393 0.3446 -0.0051 C 0 0 0 0 0 0 0.0967 -0.3558 0.0677 N 0 0 0 0 0 0 -0.9951 0.5176 -0.0642 C 0 0 0 0 0 0 -2.3671 0.0327 -0.0048 C 0 0 0 0 0 0 -2.9084 -0.7189 -1.0691 C 0 0 0 0 0 0 -4.2371 -1.1833 -1.0117 C 0 0 0 0 0 0 -5.0352 -0.8944 0.1119 C 0 0 0 0 0 0 -4.5037 -0.1391 1.1749 C 0 0 0 0 0 0 -3.1745 0.3236 1.1140 C 0 0 0 0 0 0 0.1150 -1.7926 0.2966 C 0 0 0 0 0 0 1.1005 -2.5186 -0.6250 C 0 0 0 0 0 0 2.4406 -2.4825 -0.0722 N 0 0 0 0 0 0 3.1308 -1.4179 0.3423 C 0 0 0 0 0 0 4.2293 -1.5784 0.8653 O 0 0 0 0 0 0 -1.2554 3.7234 0.4342 H 0 0 0 0 0 0 -1.0222 3.6166 -1.3082 H 0 0 0 0 0 0 -2.4069 2.8376 -0.5581 H 0 0 0 0 0 0 1.4731 3.7031 -0.4873 H 0 0 0 0 0 0 3.8982 3.1359 -0.3541 H 0 0 0 0 0 0 4.6056 0.8032 0.0172 H 0 0 0 0 0 0 -2.2993 -0.9366 -1.9344 H 0 0 0 0 0 0 -4.6447 -1.7579 -1.8308 H 0 0 0 0 0 0 -6.0553 -1.2483 0.1569 H 0 0 0 0 0 0 -5.1149 0.0872 2.0366 H 0 0 0 0 0 0 -2.7690 0.9050 1.9296 H 0 0 0 0 0 0 -0.8844 -2.1865 0.1157 H 0 0 0 0 0 0 0.3256 -1.9830 1.3504 H 0 0 0 0 0 0 1.0881 -2.1054 -1.6353 H 0 0 0 0 0 0 0.8110 -3.5661 -0.7125 H 0 0 0 0 0 0 2.8993 -3.3652 0.0926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 M END > ZINC03832209 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 22.5874 > 0.000102792 > 1 $$$$ ZINC03832203 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 3.6811 -2.3004 -0.2479 C 0 0 0 0 0 0 2.3443 -2.7292 -0.2828 C 0 0 0 0 0 0 1.3559 -1.7627 -0.1831 C 0 0 0 0 0 0 -0.0282 -2.0271 -0.2142 C 0 0 0 0 0 0 -0.5970 -0.7687 -0.0999 C 0 0 0 0 0 0 0.4270 0.1861 0.0382 N 0 0 0 0 0 0 1.6224 -0.4260 -0.0446 C 0 0 0 0 0 0 2.9642 0.0536 -0.0045 C 0 0 0 0 0 0 3.9773 -0.9308 -0.1189 C 0 0 0 0 0 0 3.3753 1.4987 0.0742 C 0 0 0 0 0 0 4.4460 1.8661 -0.3991 O 0 0 0 0 0 0 2.6164 2.3696 0.7410 N 0 0 0 0 0 0 1.2998 2.1468 1.3047 C 0 0 0 0 0 0 0.3338 1.6263 0.2341 C 0 0 0 0 0 0 -2.0100 -0.4105 -0.0901 C 0 0 0 0 0 0 -2.8903 -1.0386 0.8163 C 0 0 0 0 0 0 -4.2598 -0.7068 0.8300 C 0 0 0 0 0 0 -4.7606 0.2524 -0.0693 C 0 0 0 0 0 0 -3.8926 0.8769 -0.9836 C 0 0 0 0 0 0 -2.5235 0.5439 -0.9954 C 0 0 0 0 0 0 -6.0752 0.5725 -0.0562 F 0 0 0 0 0 0 4.4848 -3.0192 -0.3316 H 0 0 0 0 0 0 2.1093 -3.7776 -0.3908 H 0 0 0 0 0 0 -0.4677 -3.0068 -0.3256 H 0 0 0 0 0 0 5.0142 -0.6203 -0.1140 H 0 0 0 0 0 0 2.9989 3.3008 0.7993 H 0 0 0 0 0 0 0.9402 3.1038 1.6841 H 0 0 0 0 0 0 1.3546 1.4726 2.1615 H 0 0 0 0 0 0 0.4741 2.1293 -0.7240 H 0 0 0 0 0 0 -0.6795 1.8597 0.5602 H 0 0 0 0 0 0 -2.5119 -1.7769 1.5085 H 0 0 0 0 0 0 -4.9296 -1.1869 1.5278 H 0 0 0 0 0 0 -4.2818 1.6076 -1.6769 H 0 0 0 0 0 0 -1.8639 1.0193 -1.7068 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03832203 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 16.414 > 0.000161769 > 1 $$$$ ZINC03832201 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 4.1180 -2.2357 -0.2601 C 0 0 0 0 0 0 2.7924 -2.6981 -0.2908 C 0 0 0 0 0 0 1.7802 -1.7572 -0.1858 C 0 0 0 0 0 0 0.4032 -2.0565 -0.2122 C 0 0 0 0 0 0 -0.1969 -0.8130 -0.0937 C 0 0 0 0 0 0 0.8032 0.1671 0.0423 N 0 0 0 0 0 0 2.0134 -0.4144 -0.0459 C 0 0 0 0 0 0 3.3427 0.0990 -0.0100 C 0 0 0 0 0 0 4.3800 -0.8593 -0.1298 C 0 0 0 0 0 0 3.7174 1.5539 0.0697 C 0 0 0 0 0 0 4.7768 1.9491 -0.4067 O 0 0 0 0 0 0 2.9391 2.4042 0.7409 N 0 0 0 0 0 0 1.6307 2.1473 1.3089 C 0 0 0 0 0 0 0.6742 1.6042 0.2410 C 0 0 0 0 0 0 -1.6183 -0.4906 -0.0780 C 0 0 0 0 0 0 -2.4788 -1.1413 0.8311 C 0 0 0 0 0 0 -3.8561 -0.8442 0.8509 C 0 0 0 0 0 0 -4.3847 0.1034 -0.0455 C 0 0 0 0 0 0 -3.5358 0.7503 -0.9629 C 0 0 0 0 0 0 -2.1591 0.4515 -0.9802 C 0 0 0 0 0 0 -6.0696 0.4692 -0.0217 Cl 0 0 0 0 0 0 4.9393 -2.9338 -0.3479 H 0 0 0 0 0 0 2.5836 -3.7520 -0.3997 H 0 0 0 0 0 0 -0.0119 -3.0467 -0.3237 H 0 0 0 0 0 0 5.4087 -0.5227 -0.1281 H 0 0 0 0 0 0 3.2982 3.3447 0.7994 H 0 0 0 0 0 0 1.2484 3.0942 1.6912 H 0 0 0 0 0 0 1.7057 1.4733 2.1644 H 0 0 0 0 0 0 0.7983 2.1122 -0.7168 H 0 0 0 0 0 0 -0.3435 1.8113 0.5711 H 0 0 0 0 0 0 -2.0790 -1.8705 1.5209 H 0 0 0 0 0 0 -4.5085 -1.3433 1.5522 H 0 0 0 0 0 0 -3.9431 1.4724 -1.6552 H 0 0 0 0 0 0 -1.5141 0.9438 -1.6935 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03832201 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 16.8687 > 0.000144264 > 1 $$$$ ZINC03832211 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 0.7643 -3.1880 -0.4525 C 0 0 0 0 0 0 0.0294 -1.8945 -0.2624 C 0 0 0 0 0 0 -1.3617 -1.6417 -0.2194 C 0 0 0 0 0 0 -2.3400 -2.6153 -0.3558 C 0 0 0 0 0 0 -3.6827 -2.2112 -0.2793 C 0 0 0 0 0 0 -3.9980 -0.8567 -0.0676 C 0 0 0 0 0 0 -2.9990 0.1402 0.0612 C 0 0 0 0 0 0 -1.6511 -0.3172 -0.0211 C 0 0 0 0 0 0 -0.4677 0.3121 0.0517 N 0 0 0 0 0 0 0.5684 -0.6265 -0.0828 C 0 0 0 0 0 0 1.9680 -0.2280 -0.0230 C 0 0 0 0 0 0 2.5531 0.4971 -1.0828 C 0 0 0 0 0 0 3.9090 0.8757 -1.0245 C 0 0 0 0 0 0 4.6894 0.5271 0.0935 C 0 0 0 0 0 0 4.1145 -0.2015 1.1512 C 0 0 0 0 0 0 2.7583 -0.5793 1.0912 C 0 0 0 0 0 0 5.9913 0.8912 0.1504 F 0 0 0 0 0 0 -0.3990 1.7471 0.2836 C 0 0 0 0 0 0 -1.3403 2.5337 -0.6349 C 0 0 0 0 0 0 -2.6789 2.5778 -0.0794 N 0 0 0 0 0 0 -3.4317 1.5561 0.3338 C 0 0 0 0 0 0 -4.5171 1.7814 0.8597 O 0 0 0 0 0 0 0.3965 -3.7240 -1.3275 H 0 0 0 0 0 0 1.8334 -3.0285 -0.5943 H 0 0 0 0 0 0 0.6400 -3.8395 0.4126 H 0 0 0 0 0 0 -2.0905 -3.6544 -0.5104 H 0 0 0 0 0 0 -4.4758 -2.9404 -0.3728 H 0 0 0 0 0 0 -5.0392 -0.5700 0.0049 H 0 0 0 0 0 0 1.9581 0.7608 -1.9451 H 0 0 0 0 0 0 4.3557 1.4307 -1.8360 H 0 0 0 0 0 0 4.7172 -0.4697 2.0061 H 0 0 0 0 0 0 2.3202 -1.1410 1.9037 H 0 0 0 0 0 0 0.6219 2.0809 0.1022 H 0 0 0 0 0 0 -0.5967 1.9476 1.3380 H 0 0 0 0 0 0 -1.3551 2.1229 -1.6461 H 0 0 0 0 0 0 -0.9881 3.5621 -0.7207 H 0 0 0 0 0 0 -3.0833 3.4863 0.0878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 M END > ZINC03832211 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 19.3542 > 0.000124995 > 1 $$$$ ZINC03832202 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -6.7244 -0.0254 0.4445 C 0 0 0 0 0 0 -5.7779 0.6143 -0.3989 O 0 0 0 0 0 0 -4.4587 0.2298 -0.3039 C 0 0 0 0 0 0 -3.5446 0.8690 -1.1637 C 0 0 0 0 0 0 -2.1759 0.5397 -1.1345 C 0 0 0 0 0 0 -1.6930 -0.4341 -0.2361 C 0 0 0 0 0 0 -2.6058 -1.0835 0.6188 C 0 0 0 0 0 0 -3.9758 -0.7562 0.5915 C 0 0 0 0 0 0 -0.2794 -0.7882 -0.2001 C 0 0 0 0 0 0 0.2982 -2.0424 -0.3175 C 0 0 0 0 0 0 1.6790 -1.7747 -0.2263 C 0 0 0 0 0 0 2.6741 -2.7361 -0.3064 C 0 0 0 0 0 0 4.0069 -2.3044 -0.2093 C 0 0 0 0 0 0 4.2927 -0.9370 -0.0400 C 0 0 0 0 0 0 3.2722 0.0420 0.0545 C 0 0 0 0 0 0 1.9349 -0.4404 -0.0498 C 0 0 0 0 0 0 0.7350 0.1663 -0.0020 N 0 0 0 0 0 0 0.6281 1.6017 0.2200 C 0 0 0 0 0 0 1.5486 2.1029 1.3386 C 0 0 0 0 0 0 2.8859 2.3412 0.8330 N 0 0 0 0 0 0 3.6743 1.4864 0.1795 C 0 0 0 0 0 0 4.7622 1.8665 -0.2419 O 0 0 0 0 0 0 -6.5013 0.1486 1.4980 H 0 0 0 0 0 0 -7.7157 0.3819 0.2463 H 0 0 0 0 0 0 -6.7655 -1.0989 0.2553 H 0 0 0 0 0 0 -3.9009 1.6176 -1.8561 H 0 0 0 0 0 0 -1.4932 1.0346 -1.8095 H 0 0 0 0 0 0 -2.2507 -1.8375 1.3062 H 0 0 0 0 0 0 -4.6352 -1.2774 1.2679 H 0 0 0 0 0 0 -0.1337 -3.0204 -0.4662 H 0 0 0 0 0 0 2.4471 -3.7826 -0.4455 H 0 0 0 0 0 0 4.8158 -3.0190 -0.2758 H 0 0 0 0 0 0 5.3273 -0.6236 0.0128 H 0 0 0 0 0 0 0.8037 2.1252 -0.7212 H 0 0 0 0 0 0 -0.3983 1.8248 0.5105 H 0 0 0 0 0 0 1.1703 3.0507 1.7227 H 0 0 0 0 0 0 1.5714 1.4112 2.1829 H 0 0 0 0 0 0 3.2616 3.2724 0.9246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 M END > ZINC03832202 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 18.739 > 6.83747e-05 > 1 $$$$ ZINC03832206 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.9149 -1.9372 2.0614 C 0 0 0 0 0 0 -4.5164 -1.2163 0.1412 C 0 0 0 0 0 0 -3.6268 -0.0843 -0.3221 C 0 0 0 0 0 0 -4.1682 0.9905 -1.0594 C 0 0 0 0 0 0 -3.3416 2.0611 -1.4494 C 0 0 0 0 0 0 -1.9767 2.0617 -1.1040 C 0 0 0 0 0 0 -1.4225 0.9870 -0.3809 C 0 0 0 0 0 0 -2.2542 -0.0840 0.0077 C 0 0 0 0 0 0 -0.0142 0.9993 -0.0115 C 0 0 0 0 0 0 0.6700 1.9278 0.7561 C 0 0 0 0 0 0 1.9770 1.4019 0.8117 C 0 0 0 0 0 0 3.0319 1.9830 1.4973 C 0 0 0 0 0 0 4.2693 1.3195 1.4713 C 0 0 0 0 0 0 4.4043 0.1073 0.7696 C 0 0 0 0 0 0 3.3267 -0.4763 0.0582 C 0 0 0 0 0 0 2.0914 0.2311 0.1095 C 0 0 0 0 0 0 0.8802 -0.0017 -0.4285 N 0 0 0 0 0 0 0.6516 -1.1503 -1.2949 C 0 0 0 0 0 0 1.7756 -1.3594 -2.3188 C 0 0 0 0 0 0 2.8706 -2.1009 -1.7259 N 0 0 0 0 0 0 3.5469 -1.8029 -0.6154 C 0 0 0 0 0 0 4.3955 -2.5804 -0.1932 O 0 0 0 0 0 0 -5.0315 -0.9006 1.4870 N 0 3 0 0 0 0 -6.7959 -2.0940 1.4364 H 0 0 0 0 0 0 -5.3911 -2.8896 2.1609 H 0 0 0 0 0 0 -6.2566 -1.6375 3.0534 H 0 0 0 0 0 0 -5.3406 -1.3529 -0.5619 H 0 0 0 0 0 0 -3.9491 -2.1491 0.1574 H 0 0 0 0 0 0 -5.2132 1.0105 -1.3375 H 0 0 0 0 0 0 -3.7501 2.8875 -2.0154 H 0 0 0 0 0 0 -1.3469 2.8890 -1.4029 H 0 0 0 0 0 0 -1.8168 -0.8988 0.5682 H 0 0 0 0 0 0 0.3520 2.8369 1.2442 H 0 0 0 0 0 0 2.9233 2.9100 2.0410 H 0 0 0 0 0 0 5.1194 1.7327 1.9978 H 0 0 0 0 0 0 5.3627 -0.3965 0.7790 H 0 0 0 0 0 0 -0.2741 -0.9800 -1.8445 H 0 0 0 0 0 0 0.4911 -2.0378 -0.6810 H 0 0 0 0 0 0 2.1293 -0.4129 -2.7326 H 0 0 0 0 0 0 1.4016 -1.9454 -3.1589 H 0 0 0 0 0 0 3.1421 -2.9699 -2.1609 H 0 0 0 0 0 0 -4.2375 -0.7593 2.0969 H 0 0 0 0 0 0 -5.5324 -0.0244 1.4288 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M CHG 1 23 1 M END > ZINC03832206 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 30.4777 > 7.01532e-05 > 1 $$$$ ZINC03832208 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -7.7294 0.0471 -0.6982 C 0 0 0 0 0 0 -5.5453 0.6425 0.3201 C 0 0 0 0 0 0 -4.0704 0.3128 0.2486 C 0 0 0 0 0 0 -3.2265 1.0205 -0.6337 C 0 0 0 0 0 0 -1.8607 0.6885 -0.7208 C 0 0 0 0 0 0 -1.3193 -0.3450 0.0724 C 0 0 0 0 0 0 -2.1678 -1.0478 0.9516 C 0 0 0 0 0 0 -3.5347 -0.7217 1.0451 C 0 0 0 0 0 0 0.0880 -0.7118 -0.0314 C 0 0 0 0 0 0 0.6333 -1.9638 -0.2674 C 0 0 0 0 0 0 2.0203 -1.7149 -0.2957 C 0 0 0 0 0 0 2.9884 -2.6802 -0.5233 C 0 0 0 0 0 0 4.3300 -2.2662 -0.5371 C 0 0 0 0 0 0 4.6509 -0.9122 -0.3289 C 0 0 0 0 0 0 3.6589 0.0696 -0.0835 C 0 0 0 0 0 0 2.3116 -0.3945 -0.0757 C 0 0 0 0 0 0 1.1308 0.2203 0.1235 N 0 0 0 0 0 0 1.0710 1.6418 0.4382 C 0 0 0 0 0 0 2.1126 2.0700 1.4800 C 0 0 0 0 0 0 3.3904 2.3265 0.8471 N 0 0 0 0 0 0 4.0921 1.5020 0.0684 C 0 0 0 0 0 0 5.1286 1.8962 -0.4546 O 0 0 0 0 0 0 -6.2692 -0.1811 -0.6665 N 0 3 0 0 0 0 -7.9603 1.0834 -0.9511 H 0 0 0 0 0 0 -8.1974 -0.5932 -1.4476 H 0 0 0 0 0 0 -8.1841 -0.1797 0.2678 H 0 0 0 0 0 0 -5.9192 0.4501 1.3278 H 0 0 0 0 0 0 -5.6975 1.7046 0.1178 H 0 0 0 0 0 0 -3.6069 1.8225 -1.2513 H 0 0 0 0 0 0 -1.2177 1.2252 -1.4053 H 0 0 0 0 0 0 -1.7590 -1.8414 1.5627 H 0 0 0 0 0 0 -4.1545 -1.2745 1.7376 H 0 0 0 0 0 0 0.1803 -2.9305 -0.4271 H 0 0 0 0 0 0 2.7377 -3.7169 -0.6927 H 0 0 0 0 0 0 5.1193 -2.9831 -0.7196 H 0 0 0 0 0 0 5.6905 -0.6117 -0.3649 H 0 0 0 0 0 0 1.1570 2.2180 -0.4845 H 0 0 0 0 0 0 0.0847 1.8570 0.8480 H 0 0 0 0 0 0 1.7931 2.9974 1.9563 H 0 0 0 0 0 0 2.2178 1.3305 2.2762 H 0 0 0 0 0 0 3.7931 3.2456 0.9525 H 0 0 0 0 0 0 -5.8774 0.0129 -1.5781 H 0 0 0 0 0 0 -6.0839 -1.1519 -0.4539 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M CHG 1 23 1 M END > ZINC03832208 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 31.4708 > 5.86794e-05 > 1 $$$$ ZINC03832215 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -3.6906 -2.1768 0.0736 C 0 0 0 0 0 0 -2.3410 -2.5611 0.0688 C 0 0 0 0 0 0 -1.3775 -1.5577 0.0385 C 0 0 0 0 0 0 0.0261 -1.7525 0.0427 C 0 0 0 0 0 0 0.5403 -0.4646 0.0159 C 0 0 0 0 0 0 -0.5287 0.4471 -0.0402 N 0 0 0 0 0 0 -1.6960 -0.2229 0.0032 C 0 0 0 0 0 0 -3.0551 0.2097 0.0080 C 0 0 0 0 0 0 -4.0331 -0.8138 0.0519 C 0 0 0 0 0 0 -3.5218 1.6402 0.0431 C 0 0 0 0 0 0 -4.5980 1.9288 0.5560 O 0 0 0 0 0 0 -2.8079 2.5871 -0.5669 N 0 0 0 0 0 0 -1.4873 2.4629 -1.1493 C 0 0 0 0 0 0 -0.4979 1.9016 -0.1220 C 0 0 0 0 0 0 1.9313 -0.0228 0.0222 C 0 0 0 0 0 0 2.4120 0.8240 1.0450 C 0 0 0 0 0 0 3.7564 1.2456 1.0519 C 0 0 0 0 0 0 4.6329 0.8192 0.0375 C 0 0 0 0 0 0 4.1650 -0.0304 -0.9816 C 0 0 0 0 0 0 2.8201 -0.4506 -0.9877 C 0 0 0 0 0 0 5.9233 1.2256 0.0422 F 0 0 0 0 0 0 0.6715 -3.0203 0.0824 C 0 0 0 0 0 0 1.1944 -4.0517 0.1051 N 0 0 0 0 0 0 -4.4694 -2.9270 0.1059 H 0 0 0 0 0 0 -2.0836 -3.6108 0.0952 H 0 0 0 0 0 0 -5.0803 -0.5403 0.0763 H 0 0 0 0 0 0 -3.2293 3.5035 -0.5539 H 0 0 0 0 0 0 -1.5189 1.8556 -2.0560 H 0 0 0 0 0 0 -1.1690 3.4605 -1.4535 H 0 0 0 0 0 0 0.5037 2.2057 -0.4259 H 0 0 0 0 0 0 -0.6578 2.3216 0.8725 H 0 0 0 0 0 0 1.7474 1.1498 1.8322 H 0 0 0 0 0 0 4.1212 1.8931 1.8355 H 0 0 0 0 0 0 4.8421 -0.3595 -1.7560 H 0 0 0 0 0 0 2.4722 -1.1053 -1.7738 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 22 23 3 0 0 0 M END > ZINC03832215 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 21.5635 > 0.000126508 > 1 $$$$ ZINC03832205 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -5.6198 -0.1816 -1.5100 C 0 0 0 0 0 0 -5.3243 2.2452 -1.7902 C 0 0 0 0 0 0 -4.3324 1.1213 0.1679 C 0 0 0 0 0 0 -3.4020 -0.0062 0.5732 C 0 0 0 0 0 0 -3.8845 -1.0957 1.3301 C 0 0 0 0 0 0 -3.0207 -2.1546 1.6679 C 0 0 0 0 0 0 -1.6753 -2.1277 1.2539 C 0 0 0 0 0 0 -1.1776 -1.0362 0.5151 C 0 0 0 0 0 0 -2.0467 0.0226 0.1789 C 0 0 0 0 0 0 0.2105 -1.0171 0.0771 C 0 0 0 0 0 0 0.8723 -1.9193 -0.7399 C 0 0 0 0 0 0 2.1653 -1.3681 -0.8503 C 0 0 0 0 0 0 3.1952 -1.9171 -1.5975 C 0 0 0 0 0 0 4.4201 -1.2307 -1.6208 C 0 0 0 0 0 0 4.5678 -0.0283 -0.9049 C 0 0 0 0 0 0 3.5165 0.5224 -0.1307 C 0 0 0 0 0 0 2.2933 -0.2075 -0.1336 C 0 0 0 0 0 0 1.1064 -0.0069 0.4676 N 0 0 0 0 0 0 0.9002 1.1218 1.3651 C 0 0 0 0 0 0 2.0698 1.3346 2.3358 C 0 0 0 0 0 0 3.1203 2.1070 1.7029 N 0 0 0 0 0 0 3.7455 1.8413 0.5550 C 0 0 0 0 0 0 4.5569 2.6424 0.1048 O 0 0 0 0 0 0 -4.7452 0.9905 -1.2531 N 0 3 0 0 0 0 -6.5505 -0.1147 -0.9439 H 0 0 0 0 0 0 -5.8750 -0.2532 -2.5686 H 0 0 0 0 0 0 -5.1264 -1.1164 -1.2397 H 0 0 0 0 0 0 -4.6284 3.0786 -1.6794 H 0 0 0 0 0 0 -5.5472 2.1492 -2.8543 H 0 0 0 0 0 0 -6.2500 2.5069 -1.2744 H 0 0 0 0 0 0 -5.2066 1.1498 0.8216 H 0 0 0 0 0 0 -3.8017 2.0631 0.3217 H 0 0 0 0 0 0 -4.9142 -1.1363 1.6581 H 0 0 0 0 0 0 -3.3860 -2.9927 2.2459 H 0 0 0 0 0 0 -1.0167 -2.9457 1.5130 H 0 0 0 0 0 0 -1.6513 0.8516 -0.3916 H 0 0 0 0 0 0 0.5467 -2.8258 -1.2279 H 0 0 0 0 0 0 3.0766 -2.8367 -2.1517 H 0 0 0 0 0 0 5.2504 -1.6187 -2.1958 H 0 0 0 0 0 0 5.5152 0.4937 -0.9525 H 0 0 0 0 0 0 0.0062 0.9242 1.9566 H 0 0 0 0 0 0 0.6930 2.0167 0.7764 H 0 0 0 0 0 0 2.4608 0.3880 2.7143 H 0 0 0 0 0 0 1.7276 1.8987 3.2040 H 0 0 0 0 0 0 3.3974 2.9733 2.1400 H 0 0 0 0 0 0 -3.8902 0.8219 -1.7673 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 24 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 24 46 1 0 0 0 M CHG 1 24 1 M END > ZINC03832205 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 40.3668 > 7.74402e-05 > 1 $$$$ ZINC03832207 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -7.2252 1.1233 -0.1129 C 0 0 0 0 0 0 -5.6916 0.4554 1.6912 C 0 0 0 0 0 0 -5.3423 -0.3838 -0.6198 C 0 0 0 0 0 0 -3.8337 -0.5213 -0.5242 C 0 0 0 0 0 0 -2.9943 0.3490 -1.2525 C 0 0 0 0 0 0 -1.5948 0.2134 -1.1699 C 0 0 0 0 0 0 -1.0146 -0.7863 -0.3609 C 0 0 0 0 0 0 -1.8584 -1.6560 0.3594 C 0 0 0 0 0 0 -3.2586 -1.5274 0.2816 C 0 0 0 0 0 0 0.4320 -0.9627 -0.3029 C 0 0 0 0 0 0 1.1606 -2.1234 -0.5087 C 0 0 0 0 0 0 2.4968 -1.7005 -0.3629 C 0 0 0 0 0 0 3.6024 -2.5245 -0.5015 C 0 0 0 0 0 0 4.8710 -1.9445 -0.3415 C 0 0 0 0 0 0 4.9861 -0.5717 -0.0556 C 0 0 0 0 0 0 3.8527 0.2650 0.0982 C 0 0 0 0 0 0 2.5856 -0.3652 -0.0701 C 0 0 0 0 0 0 1.3192 0.0861 0.0043 N 0 0 0 0 0 0 1.0398 1.4734 0.3499 C 0 0 0 0 0 0 1.8889 1.9819 1.5223 C 0 0 0 0 0 0 3.1866 2.4260 1.0562 N 0 0 0 0 0 0 4.0753 1.7321 0.3440 C 0 0 0 0 0 0 5.1054 2.2774 -0.0363 O 0 0 0 0 0 0 -5.8421 0.7205 0.2381 N 0 3 0 0 0 0 -7.9322 0.3117 0.0688 H 0 0 0 0 0 0 -7.5435 1.9853 0.4761 H 0 0 0 0 0 0 -7.2980 1.4053 -1.1647 H 0 0 0 0 0 0 -6.0486 1.3011 2.2812 H 0 0 0 0 0 0 -6.2566 -0.4279 1.9943 H 0 0 0 0 0 0 -4.6469 0.2978 1.9635 H 0 0 0 0 0 0 -5.8280 -1.3255 -0.3556 H 0 0 0 0 0 0 -5.5934 -0.1924 -1.6651 H 0 0 0 0 0 0 -3.4046 1.1124 -1.8988 H 0 0 0 0 0 0 -0.9549 0.8654 -1.7490 H 0 0 0 0 0 0 -1.4220 -2.4365 0.9681 H 0 0 0 0 0 0 -3.8766 -2.2198 0.8363 H 0 0 0 0 0 0 0.8585 -3.1309 -0.7525 H 0 0 0 0 0 0 3.5099 -3.5756 -0.7322 H 0 0 0 0 0 0 5.7627 -2.5474 -0.4504 H 0 0 0 0 0 0 5.9749 -0.1415 0.0419 H 0 0 0 0 0 0 -0.0070 1.5449 0.6424 H 0 0 0 0 0 0 1.1584 2.0953 -0.5390 H 0 0 0 0 0 0 1.9977 1.2259 2.3024 H 0 0 0 0 0 0 1.3988 2.8391 1.9846 H 0 0 0 0 0 0 3.4529 3.3823 1.2365 H 0 0 0 0 0 0 -5.2472 1.5119 0.0303 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 24 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 24 46 1 0 0 0 M CHG 1 24 1 M END > ZINC03832207 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 42.1335 > 9.21838e-05 > 1 $$$$ ZINC03832214 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -3.7287 -1.9251 0.0515 C 0 0 0 0 0 0 -2.3777 -2.3042 0.0569 C 0 0 0 0 0 0 -1.4139 -1.3015 0.0326 C 0 0 0 0 0 0 -0.0044 -1.4816 0.0488 C 0 0 0 0 0 0 0.4994 -0.1887 0.0214 C 0 0 0 0 0 0 -0.5770 0.7115 -0.0361 N 0 0 0 0 0 0 -1.7399 0.0328 -0.0040 C 0 0 0 0 0 0 -3.1009 0.4618 -0.0102 C 0 0 0 0 0 0 -4.0760 -0.5642 0.0262 C 0 0 0 0 0 0 -3.5741 1.8905 0.0188 C 0 0 0 0 0 0 -4.6569 2.1753 0.5201 O 0 0 0 0 0 0 -2.8598 2.8407 -0.5858 N 0 0 0 0 0 0 -1.5295 2.7256 -1.1475 C 0 0 0 0 0 0 -0.5551 2.1663 -0.1054 C 0 0 0 0 0 0 1.8808 0.2804 0.0288 C 0 0 0 0 0 0 2.7370 -0.0032 -1.0566 C 0 0 0 0 0 0 4.0717 0.4483 -1.0494 C 0 0 0 0 0 0 4.5596 1.1863 0.0447 C 0 0 0 0 0 0 3.7132 1.4710 1.1320 C 0 0 0 0 0 0 2.3789 1.0185 1.1239 C 0 0 0 0 0 0 5.8403 1.6222 0.0510 F 0 0 0 0 0 0 0.8076 -2.7190 0.1010 C 0 0 0 0 0 0 0.3565 -3.9024 0.0725 N 0 0 0 0 0 0 1.4637 -4.8015 0.1384 O 0 0 0 0 0 0 -4.5036 -2.6792 0.0783 H 0 0 0 0 0 0 -2.1216 -3.3526 0.0860 H 0 0 0 0 0 0 -5.1242 -0.2946 0.0419 H 0 0 0 0 0 0 -3.2872 3.7542 -0.5787 H 0 0 0 0 0 0 -1.5433 2.1205 -2.0560 H 0 0 0 0 0 0 -1.2115 3.7258 -1.4434 H 0 0 0 0 0 0 0.4504 2.4813 -0.3844 H 0 0 0 0 0 0 -0.7385 2.5762 0.8892 H 0 0 0 0 0 0 2.3696 -0.5689 -1.9010 H 0 0 0 0 0 0 4.7253 0.2303 -1.8812 H 0 0 0 0 0 0 4.0926 2.0350 1.9713 H 0 0 0 0 0 0 1.7347 1.2368 1.9636 H 0 0 0 0 0 0 1.8875 -2.5542 0.1676 H 0 0 0 0 0 0 1.0377 -5.6476 0.1304 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 M END > ZINC03832214 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 29.6328 > 0.000106751 > 1 $$$$ ZINC03832216 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.6472 -2.7486 1.6068 C 0 0 0 0 0 0 0.8631 -2.6556 0.3174 C 0 0 0 0 0 0 0.9620 -3.5992 -0.5298 N 0 0 0 0 0 0 0.1856 -3.3001 -1.6931 O 0 0 0 0 0 0 0.0248 -1.4392 0.1778 C 0 0 0 0 0 0 -1.3852 -1.3411 0.1123 C 0 0 0 0 0 0 -2.2777 -2.4048 0.1505 C 0 0 0 0 0 0 -3.6497 -2.1136 0.0987 C 0 0 0 0 0 0 -4.0804 -0.7777 0.0147 C 0 0 0 0 0 0 -3.1709 0.3075 -0.0370 C 0 0 0 0 0 0 -1.7867 -0.0330 0.0190 C 0 0 0 0 0 0 -0.6635 0.7117 -0.0038 N 0 0 0 0 0 0 0.4611 -0.1232 0.1269 C 0 0 0 0 0 0 1.8188 0.4107 0.1645 C 0 0 0 0 0 0 2.7661 0.0071 -0.8006 C 0 0 0 0 0 0 4.0818 0.5096 -0.7646 C 0 0 0 0 0 0 4.4605 1.4189 0.2400 C 0 0 0 0 0 0 3.5242 1.8230 1.2095 C 0 0 0 0 0 0 2.2091 1.3188 1.1726 C 0 0 0 0 0 0 5.7234 1.9031 0.2753 F 0 0 0 0 0 0 -0.7252 2.1605 -0.1413 C 0 0 0 0 0 0 -1.7105 2.6144 -1.2242 C 0 0 0 0 0 0 -3.0571 2.6738 -0.6925 N 0 0 0 0 0 0 -3.7302 1.7041 -0.0717 C 0 0 0 0 0 0 -4.8407 1.9398 0.3936 O 0 0 0 0 0 0 1.1242 -2.2355 2.4139 H 0 0 0 0 0 0 1.7860 -3.7901 1.8982 H 0 0 0 0 0 0 2.6280 -2.2905 1.4804 H 0 0 0 0 0 0 0.3171 -4.0712 -2.2267 H 0 0 0 0 0 0 -1.9374 -3.4287 0.2107 H 0 0 0 0 0 0 -4.3762 -2.9141 0.1296 H 0 0 0 0 0 0 -5.1433 -0.5744 -0.0066 H 0 0 0 0 0 0 2.4815 -0.6949 -1.5723 H 0 0 0 0 0 0 4.8036 0.1982 -1.5052 H 0 0 0 0 0 0 3.8205 2.5178 1.9813 H 0 0 0 0 0 0 1.4967 1.6276 1.9240 H 0 0 0 0 0 0 0.2650 2.5188 -0.4221 H 0 0 0 0 0 0 -0.9495 2.6050 0.8297 H 0 0 0 0 0 0 -1.6694 1.9703 -2.1048 H 0 0 0 0 0 0 -1.4463 3.6178 -1.5594 H 0 0 0 0 0 0 -3.5364 3.5603 -0.7296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 4 29 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 24 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 M END > ZINC03832216 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 25.8884 > 6.61911e-05 > 1 $$$$ ZINC03832196 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 4.9229 1.5617 -0.9193 C 0 0 0 0 0 0 5.2033 0.7698 0.2101 C 0 0 0 0 0 0 4.2689 -0.1896 0.6478 C 0 0 0 0 0 0 3.0423 -0.3615 -0.0336 C 0 0 0 0 0 0 2.7776 0.4291 -1.1781 C 0 0 0 0 0 0 3.7112 1.3895 -1.6145 C 0 0 0 0 0 0 2.0761 -1.3911 0.4517 C 0 0 0 0 0 0 2.4743 -2.4058 1.0233 O 0 0 0 0 0 0 0.6571 -1.1731 0.1861 C 0 0 0 0 0 0 -0.2587 -2.1207 -0.2401 C 0 0 0 0 0 0 -1.5141 -1.5134 -0.3466 N 0 0 0 0 0 0 -1.4294 -0.2165 0.0009 C 0 0 0 0 0 0 -0.1203 0.0066 0.3530 C 0 0 0 0 0 0 0.3257 1.2382 0.8227 C 0 0 0 0 0 0 -0.5998 2.2905 0.8980 C 0 0 0 0 0 0 -1.9351 2.0825 0.5119 C 0 0 0 0 0 0 -2.4016 0.8234 0.0626 C 0 0 0 0 0 0 -3.8400 0.7059 -0.3652 C 0 0 0 0 0 0 -4.4489 1.6926 -0.7668 O 0 0 0 0 0 0 -4.4874 -0.4522 -0.2219 N 0 0 0 0 0 0 -3.9356 -1.7397 0.1525 C 0 0 0 0 0 0 -2.7671 -2.1124 -0.7671 C 0 0 0 0 0 0 5.6395 2.2973 -1.2554 H 0 0 0 0 0 0 6.1364 0.8959 0.7403 H 0 0 0 0 0 0 4.4955 -0.7963 1.5140 H 0 0 0 0 0 0 1.8558 0.3072 -1.7294 H 0 0 0 0 0 0 3.4979 1.9931 -2.4852 H 0 0 0 0 0 0 -0.1024 -3.1666 -0.4662 H 0 0 0 0 0 0 1.3495 1.4144 1.1187 H 0 0 0 0 0 0 -0.2854 3.2658 1.2441 H 0 0 0 0 0 0 -2.6275 2.9130 0.5615 H 0 0 0 0 0 0 -5.4642 -0.4178 -0.4697 H 0 0 0 0 0 0 -3.6396 -1.7422 1.2033 H 0 0 0 0 0 0 -4.7300 -2.4795 0.0498 H 0 0 0 0 0 0 -2.6364 -3.1952 -0.7507 H 0 0 0 0 0 0 -2.9639 -1.8423 -1.8062 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03832196 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 37.8799 > 0.000196659 > 1 $$$$ ZINC03832194 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -4.7298 0.8703 -1.7936 C 0 0 0 0 0 0 -4.5894 1.6633 -0.6383 C 0 0 0 0 0 0 -3.7360 1.2480 0.4029 C 0 0 0 0 0 0 -3.0161 0.0389 0.2917 C 0 0 0 0 0 0 -3.1645 -0.7539 -0.8665 C 0 0 0 0 0 0 -4.0177 -0.3392 -1.9075 C 0 0 0 0 0 0 -2.0964 -0.4144 1.4128 C 0 0 2 0 0 0 -0.6650 -0.5510 0.9618 C 0 0 0 0 0 0 0.0967 -1.7121 0.8966 C 0 0 0 0 0 0 1.3756 -1.4154 0.4161 N 0 0 0 0 0 0 1.4769 -0.0972 0.1954 C 0 0 0 0 0 0 0.2517 0.4328 0.5075 C 0 0 0 0 0 0 -0.0298 1.7871 0.3847 C 0 0 0 0 0 0 0.9939 2.6349 -0.0686 C 0 0 0 0 0 0 2.2591 2.1054 -0.3807 C 0 0 0 0 0 0 2.5453 0.7225 -0.2697 C 0 0 0 0 0 0 3.9406 0.2504 -0.5793 C 0 0 0 0 0 0 4.8900 1.0227 -0.4876 O 0 0 0 0 0 0 4.1426 -0.9849 -1.0432 N 0 0 0 0 0 0 3.1812 -2.0654 -1.1552 C 0 0 0 0 0 0 2.4887 -2.3171 0.1891 C 0 0 0 0 0 0 -2.4937 -1.6742 1.9142 O 0 0 0 0 0 0 -5.3831 1.1896 -2.5928 H 0 0 0 0 0 0 -5.1364 2.5911 -0.5520 H 0 0 0 0 0 0 -3.6354 1.8642 1.2846 H 0 0 0 0 0 0 -2.6163 -1.6815 -0.9523 H 0 0 0 0 0 0 -4.1240 -0.9486 -2.7933 H 0 0 0 0 0 0 -2.1510 0.3016 2.2345 H 0 0 0 0 0 0 -0.1976 -2.7191 1.1570 H 0 0 0 0 0 0 -1.0007 2.1936 0.6214 H 0 0 0 0 0 0 0.8141 3.6960 -0.1730 H 0 0 0 0 0 0 3.0387 2.7785 -0.7128 H 0 0 0 0 0 0 5.1005 -1.1878 -1.2832 H 0 0 0 0 0 0 2.4596 -1.8581 -1.9477 H 0 0 0 0 0 0 3.7270 -2.9600 -1.4559 H 0 0 0 0 0 0 2.0952 -3.3343 0.2007 H 0 0 0 0 0 0 3.1850 -2.2464 1.0266 H 0 0 0 0 0 0 -3.4105 -1.6116 2.1357 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03832194 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_22_8_4_28 > 15.7506 > 8.49144e-05 > 1 $$$$ ZINC03832197 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 4.7697 -2.0381 0.7416 C 0 0 0 0 0 0 5.1056 -1.0836 -0.2358 C 0 0 0 0 0 0 4.2195 -0.0264 -0.5225 C 0 0 0 0 0 0 2.9835 0.0924 0.1577 C 0 0 0 0 0 0 2.6660 -0.8716 1.1452 C 0 0 0 0 0 0 3.5493 -1.9306 1.4332 C 0 0 0 0 0 0 2.0496 1.2129 -0.1519 C 0 0 0 0 0 0 2.5335 2.3232 -0.5618 N 0 0 0 0 0 0 1.5025 3.2759 -0.8481 O 0 0 0 0 0 0 0.5930 0.9716 0.0497 C 0 0 0 0 0 0 -0.2790 1.7473 0.7975 C 0 0 0 0 0 0 -1.5524 1.1696 0.7366 N 0 0 0 0 0 0 -1.5122 0.0458 -0.0024 C 0 0 0 0 0 0 -0.2180 -0.0833 -0.4405 C 0 0 0 0 0 0 0.1978 -1.1271 -1.2586 C 0 0 0 0 0 0 -0.7537 -2.0907 -1.6289 C 0 0 0 0 0 0 -2.0803 -1.9800 -1.1752 C 0 0 0 0 0 0 -2.5109 -0.9071 -0.3563 C 0 0 0 0 0 0 -3.9392 -0.8969 0.1186 C 0 0 0 0 0 0 -4.5706 -1.9456 0.2044 O 0 0 0 0 0 0 -4.5552 0.2620 0.3617 N 0 0 0 0 0 0 -3.9741 1.5903 0.3973 C 0 0 0 0 0 0 -2.7795 1.6317 1.3572 C 0 0 0 0 0 0 5.4482 -2.8497 0.9624 H 0 0 0 0 0 0 6.0434 -1.1602 -0.7667 H 0 0 0 0 0 0 4.4922 0.6983 -1.2768 H 0 0 0 0 0 0 1.7364 -0.8069 1.6922 H 0 0 0 0 0 0 3.2892 -2.6601 2.1867 H 0 0 0 0 0 0 1.9922 3.9878 -1.2350 H 0 0 0 0 0 0 -0.0789 2.6600 1.3401 H 0 0 0 0 0 0 1.2173 -1.2159 -1.6043 H 0 0 0 0 0 0 -0.4667 -2.9234 -2.2565 H 0 0 0 0 0 0 -2.7934 -2.7430 -1.4596 H 0 0 0 0 0 0 -5.5287 0.1728 0.6085 H 0 0 0 0 0 0 -3.6967 1.9172 -0.6067 H 0 0 0 0 0 0 -4.7458 2.2766 0.7471 H 0 0 0 0 0 0 -2.9644 1.0529 2.2639 H 0 0 0 0 0 0 -2.6184 2.6620 1.6770 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03832197 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 46.1581 > 0.000108427 > 1 $$$$